Shea Group ∘ Publications)

2025

Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale

Authors: Saeed Najafi and Samuel Lobo and M Scott Shell and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2025

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c06399

A Review of 2024 at The Journal of Physical Chemistry

Authors: Joan-Emma Shea and T Daniel Crawford and Barbara Kirchner and Gregory V Hartland and Cary L Pint

Journal: Unknown journal

Year: 2025

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.4c08544

2024

Precision proteoform design for 4R tau isoform selective templated aggregation

Authors: Andrew P Longhini and Austin DuBose and Samuel Lobo and Vishnu Vijayan and Yeran Bai and Erica Keane Rivera and Julia Sala-Jarque and Arina Nikitina and Daniel C Carrettiero and Matthew T Unger and Olivia R Sclafani and Valerie Fu and Emily R Beckett and Michael Vigers and Luc Buée and Isabelle Landrieu and Scott Shell and Joan E Shea and Songi Han and Kenneth S Kosik

Journal: Proceedings of the National Academy of Sciences

Year: 2024

https://www.pnas.org/doi/abs/10.1073/pnas.2320456121

Spontaneous Transition of Spherical Coacervate to Vesicle‐Like Compartment

Authors: Hyunsuk Choi and Yuri Hong and Saeed Najafi and Sun Young Kim and Joan‐Emma Shea and Dong Soo Hwang and Yoo Seong Choi

Journal: Advanced Science

Year: 2024

https://onlinelibrary.wiley.com/doi/abs/10.1002/advs.202305978

Bridge-rich and loop-less hydrogel networks through suppressed micellization of multiblock polyelectrolytes

Authors: Jihoon Han and Saeed Najafi and Youyoung Byun and Lester Geonzon and Seung-Hwan Oh and Jiwon Park and Jun Mo Koo and Jehan Kim and Taehun Chung and Im Kyung Han and Suhun Chae and Dong Woo Cho and Jinah Jang and Unyong Jeong and Glenn H Fredrickson and Soo-Hyung Choi and Koichi Mayumi and Eunji Lee and Joan-Emma Shea and Youn Soo Kim

Journal: Nature Communications

Year: 2024

https://www.nature.com/articles/s41467-024-50902-z

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Authors: Erin C Day and Supraja S Chittari and Keila C Cunha and Roy J Zhao and James N Dodds and Delaney C Davis and Erin S Baker and Rebecca B Berlow and Joan-Emma Shea and Rishikesh U Kulkarni and Abigail S Knight

Journal: Chem

Year: 2024

https://www.cell.com/chem/abstract/S2451-9294(24)00368-1

Insights into conformational ensembles of compositionally identical disordered peptidomimetics

Authors: Erin C Day and Keila C Cunha and Jianhan Zhao and Audra J DeStefano and James N Dodds and Melissa A Yu and Jaina R Bemis and Songi Han and Erin S Baker and Joan-Emma Shea and Rebecca B Berlow and Abigail S Knight

Journal: Polymer chemistry

Year: 2024

https://pubs.rsc.org/en/content/articlehtml/2024/py/d4py00341a

L'urbanisation et la gouvernance du littoral: l'illustration de l'obsolescence d'un modèle d'aménagement: politiques et croissances urbaines du littoral occitan, 60 ans après la mission" racine"

Authors: Mélanie Bosch

Journal: Unknown journal

Year: 2024

https://theses.hal.science/tel-04612146/

50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition

Authors: Joan-Emma Shea and T Daniel Crawford and Barbara Kirchner and Gregory V Hartland and William Aumiller

Journal: Unknown journal

Year: 2024

https://pubs.acs.org/doi/full/10.1021/acs.jpca.4c00715

2023: A Year in Review

Authors: Joan-Emma Shea and T Daniel Crawford and Barbara Kirchner and Gregory V Hartland and William Aumiller

Journal: Unknown journal

Year: 2024

https://pubs.acs.org/doi/full/10.1021/acs.jpca.3c07868

2023

Competition between β-sheet and coacervate domains yields diverse morphologies in mixtures of oppositely charged homochiral polypeptides

Authors: Nairiti J Sinha and Keila Cristina Cunha and Robert Murphy and Craig J Hawker and Joan-Emma Shea and Matthew E Helgeson

Journal: Biomacromolecules

Year: 2023

https://pubs.acs.org/doi/abs/10.1021/acs.biomac.3c00361

Thermodynamic modeling and experimental data reveal that sugars stabilize proteins according to an excluded volume mechanism

Authors: Andrea Arsiccio and Tim Sarter and Ilaria Polidori and Gerhard Winter and Roberto Pisano and Joan-Emma Shea

Journal: Journal of the American Chemical Society

Year: 2023

https://pubs.acs.org/doi/abs/10.1021/jacs.3c04293

Tau P301L mutation promotes core 4R tauopathy fibril fold through near-surface water structuring and conformational rearrangement

Authors: Michael P Vigers and Samuel Lobo and Saeed Najafi and Austin Dubose and Karen Tsay and Pritam Ganguly and Andrew P Longhini and Yingying Jin and Steven K Buratto and Kenneth S Kosik and M Scott Shell and Joan-Emma Shea and Songi Han

Journal: bioRxiv

Year: 2023

https://www.biorxiv.org/content/10.1101/2023.11.28.568818.abstract

A Small Tau Fragment Specifically Templates Four Repeat Tau Aggregates Through Multiple Generations.

Authors: Andrew P Longhini and Austin Dubose and Samuel Lobo and Vishnu Vijayan and Yeran Bai and E Keane and J Sala-Jarque and Arina Nikitina and Daniel Carrettiero and Matthew Unger and Olivia Sclafani and Valerie Fu and Michael Vigers and Luc Buee and Isabelle Landrieu and Scott Shell and Joan E Shea and Songi Han and Kenneth S Kosik

Journal: Biorxiv: the Preprint Server for Biology

Year: 2023

https://europepmc.org/article/pmc/pmc10491155

Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis

Authors: Nathaniel Charest and Yuning Shen and Yei-Chen Lai and Irene A Chen and Joan-Emma Shea

Journal: RNA

Year: 2023

https://rnajournal.cshlp.org/content/29/11/1644.short

Effect of Cosolutes on the Aggregation of a Tau Fragment: A Combined Experimental and Simulation Approach

Authors: Andrea Arsiccio and Xikun Liu and Pritam Ganguly and Steven K Buratto and Michael T Bowers and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2023

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.3c00433

Early-Career and Emerging Researchers in Physical Chemistry Volume 2

Authors: Anastassia N Alexandrova and Julie S Biteen and Sonia Coriani and Franz M Geiger and Andrew A Gewirth and Gillian R Goward and Hua Guo and Libai Huang and Jian-Feng Li and Tim Liedl and Stephan Link and Zhi-Pan Liu and Sudipta Maiti and Andrew J Orr-Ewing and David L Osborn and Jim Pfaendtner and Benoît Roux and Friederike Schmid and JR Schmidt and William F Schneider and Lyudmila V Slipchenko and Gemma C Solomon and Jeroen A van Bokhoven and Veronique Van Speybroeck and Shen Ye and T Daniel Crawford and Martin T Zanni and Gregory V Hartland and Joan-Emma Shea

Journal: Unknown journal

Year: 2023

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.3c06596

Mechanical Behavior of Octopus Egg Tethers Composed of Topologically Constrained, Tandemly Repeated EGF Domains

Authors: William R Wonderly and Daniel G DeMartini and Saeed Najafi and Marcela Areyano and Joan-Emma Shea and J Herbert Waite

Journal: Biomacromolecules

Year: 2023

https://pubs.acs.org/doi/abs/10.1021/acs.biomac.3c00088

50 and 100 Years Ago in The Journal of Physical Chemistry 2023

Authors: Joan-Emma Shea and T Daniel Crawford and Martin T Zanni and Gregory V Hartland and William Aumiller

Journal: Unknown journal

Year: 2023

https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c01127

A Review of 2022 and a Look at 2023

Authors: Joan-Emma Shea and T Daniel Crawford and Martin T Zanni and Gregory V Hartland and William Aumiller

Journal: Unknown journal

Year: 2023

https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c08409

2022

Hydrophobicity of arginine leads to reentrant liquid-liquid phase separation behaviors of arginine-rich proteins

Authors: Yuri Hong and Saeed Najafi and Thomas Casey and Joan-Emma Shea and Song-I Han and Dong Soo Hwang

Journal: Nature communications

Year: 2022

https://www.nature.com/articles/s41467-022-35001-1

Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions

Authors: Pritam Ganguly and Dominik Bubák and Jakub Polák and Patrik Fagan and Martin Dračínský and Nico FA van der Vegt and Jan Heyda and Joan-Emma Shea

Journal: The Journal of Physical Chemistry Letters

Year: 2022

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.2c01692

Tachykinin neuropeptides and amyloid β (25–35) assembly: Friend or foe?

Authors: Xikun Liu and Pritam Ganguly and Yingying Jin and Michael J Jhatro and Joan-Emma Shea and Steven K Buratto and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2022

https://pubs.acs.org/doi/abs/10.1021/jacs.2c03845

A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study

Authors: Andrea Arsiccio and Pritam Ganguly and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2022

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c00889

Field-Theoretic Simulation Method to Study the Liquid–Liquid Phase Separation of Polymers

Authors: Saeed Najafi and James McCarty and Kris T Delaney and Glenn H Fredrickson and Joan-Emma Shea

Journal: Unknown journal

Year: 2022

https://link.springer.com/protocol/10.1007/978-1-0716-2663-4_2

A new transfer free energy based implicit solvation model for the description of disordered and folded proteins

Authors: Andrea Arsiccio and Roberto Pisano and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2022

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.2c03980

Early-Career and Emerging Researchers in Physical Chemistry Volume 2─ Call for Papers

Authors: Joan-Emma Shea and T Daniel Crawford and Martin Zanni and Gregory Hartland and William Aumiller

Journal: Unknown journal

Year: 2022

https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c04552

50 and 100 Years Ago in The Journal of Physical Chemistry

Authors: Joan-Emma Shea and T Daniel Crawford and Martin Zanni and Gregory Hartland and William Aumiller

Journal: Unknown journal

Year: 2022

https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c01875

A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry

Authors: Andrew J Orr-Ewing and T Daniel Crawford and Martin T Zanni and Gregory Hartland and Joan-Emma Shea

Journal: Unknown journal

Year: 2022

https://pubs.acs.org/doi/full/10.1021/acs.jpca.1c10457

The Journal of Physical Chemistry: Looking Back on Our 125th Anniversary and Looking Ahead to 2022

Authors: Joan-Emma Shea and T Daniel Crawford and Martin Zanni and Gregory Hartland and William Aumiller

Journal: Unknown journal

Year: 2022

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.1c10543

2021

Amyloid oligomers: A joint experimental/computational perspective on Alzheimer’s disease, Parkinson’s disease, type II diabetes, and amyotrophic lateral sclerosis

Authors: Phuong H Nguyen and Ayyalusamy Ramamoorthy and Bikash R Sahoo and Jie Zheng and Peter Faller and John E Straub and Laura Dominguez and Joan-Emma Shea and Nikolay V Dokholyan and Alfonso De Simone and Buyong Ma and Ruth Nussinov and Saeed Najafi and Son Tung Ngo and Antoine Loquet and Mara Chiricotto and Pritam Ganguly and James McCarty and Mai Suan Li and Carol Hall and Yiming Wang and Yifat Miller and Simone Melchionna and Birgit Habenstein and Stepan Timr and Jiaxing Chen and Brianna Hnath and Birgit Strodel and Rakez Kayed and Sylvain Lesné and Guanghong Wei and Fabio Sterpone and Andrew J Doig and Philippe Derreumaux

Journal: Unknown journal

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/acs.chemrev.0c01122

Moltemplate: A tool for coarse-grained modeling of complex biological matter and soft condensed matter physics

Authors: Andrew I Jewett and David Stelter and Jason Lambert and Shyam M Saladi and Otello M Roscioni and Matteo Ricci and Ludovic Autin and Martina Maritan and Saeed M Bashusqeh and Tom Keyes and Remus T Dame and Joan-Emma Shea and Grant J Jensen and David S Goodsell

Journal: Journal of molecular biology

Year: 2021

https://www.sciencedirect.com/science/article/pii/S0022283621000358

Physics-based computational and theoretical approaches to intrinsically disordered proteins

Authors: Joan-Emma Shea and Robert B Best and Jeetain Mittal

Journal: Unknown journal

Year: 2021

https://www.sciencedirect.com/science/article/pii/S0959440X21000063

Liquid–liquid phase separation of Tau by self and complex coacervation

Authors: Saeed Najafi and Yanxian Lin and Andrew P Longhini and Xuemei Zhang and Kris T Delaney and Kenneth S Kosik and Glenn H Fredrickson and Joan‐Emma Shea and Songi Han

Journal: Protein Science

Year: 2021

https://onlinelibrary.wiley.com/doi/abs/10.1002/pro.4101

Pressure unfolding of proteins: New insights into the role of bound water

Authors: Andrea Arsiccio and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c04398

Catalytic cross talk between key peptide fragments that couple Alzheimer’s disease with amyotrophic lateral sclerosis

Authors: Veronica Laos and Dezmond Bishop and Pritam Ganguly and Grace Schonfeld and Ellen Trapp and Kristi Lazar Cantrell and Steven K Buratto and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/jacs.0c12729

Molecular context of dopa influences adhesion of mussel-inspired peptides

Authors: George D Degen and Keila C Cunha and Zachary A Levine and J Herbert Waite and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c05218

Force field parameterization for the description of the interactions between hydroxypropyl-β-cyclodextrin and proteins

Authors: Andrea Arsiccio and Marcello Rospiccio and Joan-Emma Shea and Roberto Pisano

Journal: The Journal of Physical Chemistry B

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c04033

Protein cold denaturation in implicit solvent simulations: A transfer free energy approach

Authors: Andrea Arsiccio and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2021

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c01694

CORE-MD II: A fast, adaptive, and accurate enhanced sampling method

Authors: Emanuel K Peter and Dietmar J Manstein and Joan-Emma Shea and Alexander Schug

Journal: The Journal of Chemical Physics

Year: 2021

https://pubs.aip.org/aip/jcp/article/155/10/104114/1064068

Evolving Sections of The Journal of Physical Chemistry to Reflect an Ever-Changing Field

Authors: Joan-Emma Shea and T Daniel Crawford and Martin T Zanni and Gregory V Hartland

Journal: Unknown journal

Year: 2021

https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c01040

Celebrating the 125th Anniversary of The Journal of Physical Chemistry

Authors: Joan-Emma Shea and T Daniel Crawford and Martin T Zanni and Gregory V Hartland

Journal: Unknown journal

Year: 2021

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c11358

2020

Dehydration entropy drives liquid-liquid phase separation by molecular crowding

Authors: Sohee Park and Ryan Barnes and Yanxian Lin and Byoung-jin Jeon and Saeed Najafi and Kris T Delaney and Glenn H Fredrickson and Joan-Emma Shea and Dong Soo Hwang and Songi Han

Journal: Communications Chemistry

Year: 2020

https://www.nature.com/articles/s42004-020-0328-8

The proline-rich domain promotes Tau liquid–liquid phase separation in cells

Authors: Xuemei Zhang and Michael Vigers and James McCarty and Jennifer N Rauch and Glenn H Fredrickson and Maxwell Z Wilson and Joan-Emma Shea and Songi Han and Kenneth S Kosik

Journal: Journal of Cell Biology

Year: 2020

https://rupress.org/jcb/article-abstract/219/11/e202006054/152134

Heightened cold-denaturation of proteins at the ice–water interface

Authors: Andrea Arsiccio and James McCarty and Roberto Pisano and Joan-Emma Shea

Journal: Journal of the American Chemical Society

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/jacs.9b13454

Protein stability in TMAO and mixed urea–TMAO solutions

Authors: Pritam Ganguly and Jakub Polák and Nico FA van der Vegt and Jan Heyda and Joan-Emma Shea

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c04357

Confronting racism in chemistry journals

Authors: Cynthia J Burrows and Jiaxing Huang and Shu Wang and Hyun Jae Kim and Gerald J Meyer and Kirk Schanze and T Randall Lee and Jodie L Lutkenhaus and David Kaplan and Christopher Jones and Carolyn Bertozzi and Laura Kiessling and Mary Beth Mulcahy and Craig W Lindsley and MG Finn and Joel D Blum and Prashant Kamat and Wonyong Choi and Shane Snyder and Courtney C Aldrich and Stuart Rowan and Bin Liu and Dennis Liotta and Paul S Weiss and Deqing Zhang and Krishna N Ganesh and Harry A Atwater and J Justin Gooding and David T Allen and Christopher A Voigt and Jonathan Sweedler and Alanna Schepartz and Vincent Rotello and Sébastien Lecommandoux and Shana J Sturla and Sharon Hammes-Schiffer and Jillian Buriak and Jonathan W Steed and Hongwei Wu and Julie Zimmerman and Bryan Brooks and Phillip Savage and William Tolman and Thomas F Hofmann and Joan F Brennecke and Thomas A Holme and Kenneth M Merz Jr and Gustavo Scuseria and William Jorgensen and Gunda I Georg and Shaomeng Wang and Philip Proteau and John R Yates III and Peter Stang and Gilbert C Walker and Marc Hillmyer and Lynne S Taylor and Teri W Odom and Erick Carreira and Kai Rossen and Paul Chirik and Scott J Miller and Joan-Emma Shea and Anne McCoy and Martin Zanni and Gregory Hartland and Gregory Scholes and Joseph A Loo and James Milne and Sarah B Tegen and Daniel T Kulp and Julia Laskin

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/full/10.1021/acsestengg.0c00034

Dueling backbones: comparing peptoid and peptide analogues of a mussel adhesive protein

Authors: William R Wonderly and Thomas R Cristiani and Keila C Cunha and George D Degen and Joan-Emma Shea and J Herbert Waite

Journal: Macromolecules

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/acs.macromol.9b02715

Terminal capping of an amyloidogenic tau fragment modulates its fibrillation propensity

Authors: Shruti Arya and Pritam Ganguly and Andrea Arsiccio and Sarah L Claud and Benjamin Trapp and Grace E Schonfeld and Xikun Liu and Kristi Lazar Cantrell and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c05768

ADD force field for sugars and polyols: Predicting the additivity of protein–osmolyte interaction

Authors: Andrea Arsiccio and Pritam Ganguly and Lorenzo La Cortiglia and Joan-Emma Shea and Roberto Pisano

Journal: The Journal of Physical Chemistry B

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c05345

Latent models of molecular dynamics data: Automatic order parameter generation for peptide fibrillization

Authors: Nathaniel Charest and Michael Tro and Michael T Bowers and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2020

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.0c05763

CORE-MD, a path correlated molecular dynamics simulation method

Authors: Emanuel K Peter and Joan-Emma Shea and Alexander Schug

Journal: The journal of chemical physics

Year: 2020

https://pubs.aip.org/aip/jcp/article/153/8/084114/1061797

Update to Our Reader, Reviewer, and Author Communities—April 2020

Authors: Cynthia J Burrows and Shu Wang and Hyun Jae Kim and Gerald J Meyer and Kirk Schanze and T Randall Lee and Jodie L Lutkenhaus and David Kaplan and Christopher Jones and Carolyn Bertozzi and Laura Kiessling and Mary Beth Mulcahy and Craig W Lindsley and MG Finn and Joel D Blum and Prashant Kamat and Courtney C Aldrich and Stuart Rowan and Bin Liu and Dennis Liotta and Paul S Weiss and Deqing Zhang and Krishna N Ganesh and Patrick Sexton and Harry A Atwater and J Justin Gooding and David T Allen and Christopher A Voigt and Jonathan Sweedler and Alanna Schepartz and Vincent Rotello and Sébastien Lecommandoux and Shana J Sturla and Sharon Hammes-Schiffer and Jillian Buriak and Jonathan W Steed and Hongwei Wu and Julie Zimmerman and Bryan Brooks and Phillip Savage and William Tolman and Thomas F Hofmann and Joan F Brennecke and Thomas A Holme and Kenneth M Merz Jr and Gustavo Scuseria and William Jorgensen and Gunda I Georg and Shaomeng Wang and Philip Proteau and John R Yates III and Peter Stang and Gilbert C Walker and Marc Hillmyer and Lynne S Taylor and Teri W Odom and Erick Carreira and Kai Rossen and Paul Chirik and Scott J Miller and Anne McCoy and Joan-Emma Shea and Martin Zanni and Catherine Murphy and Gregory Scholes and Joseph A Loo

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/full/10.1021/jacs.0c04253

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B

Authors: Pavel Jungwirth and Edward J Maginn and Benoît Roux and Friederike Schmid and Joan-Emma Shea

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.0c04149

Liquid-Liquid Phase Separation of Intrinsically Disordered Peptides (Invited Speaker)

Authors: Joan-Emma Shea

Journal: 2020 Virtual AIChE Annual Meeting

Year: 2020

https://aiche.confex.com/aiche/2020/meetingapp.cgi/Paper/612902

Confronting Racism in Chemistry Journals Comment

Authors: Cynthia J Burrows and Jiaxing Huang and Shu Wang and Hyun Jae Kim and Gerald J Meyer and Kirk Schanze and T Randall Lee and Jodie L Lutkenhaus and David Kaplan and Christopher Jones and Carolyn Bertozzi and Laura Kiessling and Mary Beth Mulcahy and Craig W Lindsley and MG Finn and Joel D Blum and Prashant Kamat and Wonyong Choi and Shane Snyder and Courtney C Aldrich and Stuart Rowan and Bin Liu and Dennis Liotta and Paul S Weiss and Deqing Zhang and Krishna N Ganesh and Harry A Atwater and J Justin Gooding and David T Allen and Christopher A Voigt and Jonathan Sweedler and Alanna Schepartz and Vincent Rotello and Sebastien Lecommandoux and Shana J Sturla and Sharon Hammes-Schiffer and Jillian Buriak and Jonathan W Steed and Hongwei Wu and Julie Zimmerman and Bryan Brooks and Phillip Savage and William Tolman and Thomas F Hofmann and Joan F Brennecke and Thomas A Holme and Kenneth M Merz and Gustavo Scuseria and William Jorgensen and Gunda I Georg and Shaomeng Wang and Philip Proteau and John R Yates and Peter Stang and Gilbert C Walker and Marc Hillmyer and Lynne S Taylor and Teri W Odom and Erick Carreira and Kai Rossen and Paul Chirik and Scott J Miller and Joan-Emma Shea and Anne McCoy and Martin Zanni and Gregory Hartland and Gregory Scholes and Joseph A Loo and James Milne and Sarah B Tegen and Daniel T Kulp and Julia Laskin

Journal: Environmental science & technology

Year: 2020

https://researchonline.stthomas.edu/esploro/outputs/journalArticle/Confronting-Racism-in-Chemistry-Journals-Comment/991015177672703691

Editorial confronting racism in chemistry journals

Authors: Cynthia J Burrows and Jiaxing Huang and Shu Wang and Hyun Jae Kim and Gerald J Meyer and Kirk Schanze and T Randall Lee and Jodie L Lutkenhaus and David Kaplan and Christopher Jones and Carolyn Bertozzi and Laura Kiessling and Mary Beth Mulcahy and Craig W Lindsley and MG Finn and Joel D Blum and Prashant Kamat and Wonyong Choi and Shane Snyder and Courtney C Aldrich and Stuart Rowan and Bin Liu and Dennis Liotta and Paul S Weiss and Deqing Zhang and Krishna N Ganesh and Harry A Atwater and J Justin Gooding and David T Allen and Christopher A Voigt and Jonathan Sweedler and Alanna Schepartz and Vincent Rotello and Sébastien Lecommandoux and Shana J Sturla and Sharon Hammes-Schiffer and Jillian Buriak and Jonathan W Steed and Hongwei Wu and Julie Zimmerman and Bryan Brooks and Phillip Savage and William Tolman and Thomas F Hofmann and Joan F Brennecke and Thomas A Holme and Kenneth M Merz Jr and Gustavo Scuseria and William Jorgensen and Gunda I Georg and Shaomeng Wang and Philip Proteau and John R Yates III and Peter Stang and Gilbert C Walker and Marc Hillmyer and Lynne S Taylor and Teri W Odom and Erick Carreira and Kai Rossen and Paul Chirik and Scott J Miller and Joan-Emma Shea and Anne McCoy and Martin Zanni and Gregory Hartland and Gregory Scholes and Joseph A Loo and James Milne and Sarah B Tegen and Daniel T Kulp and Julia Laskin

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/full/10.1021/acsmaterialslett.0c00258

Non-additive effects of denaturing and protective cosolvents on protein stability

Authors: Pritam Ganguly and Joan-Emma Shea

Journal: Bulletin of the American Physical Society

Year: 2020

https://meetings.aps.org/Meeting/MAR20/Session/D22.10

A New Editor-in-Chief for The Journal of Physical Chemistry

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2020

https://pubs.acs.org/doi/full/10.1021/acs.jpca.9b11480

2019

Complete phase diagram for liquid–liquid phase separation of intrinsically disordered proteins

Authors: James McCarty and Kris T Delaney and Scott PO Danielsen and Glenn H Fredrickson and Joan-Emma Shea

Journal: The journal of physical chemistry letters

Year: 2019

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b00099

Narrow equilibrium window for complex coacervation of tau and RNA under cellular conditions

Authors: Yanxian Lin and James McCarty and Jennifer N Rauch and Kris T Delaney and Kenneth S Kosik and Glenn H Fredrickson and Joan-Emma Shea and Songi Han

Journal: Elife

Year: 2019

https://elifesciences.org/articles/42571

Molecular design of self-coacervation phenomena in block polyampholytes

Authors: Scott PO Danielsen and James McCarty and Joan-Emma Shea and Kris T Delaney and Glenn H Fredrickson

Journal: Proceedings of the National Academy of Sciences

Year: 2019

https://www.pnas.org/doi/abs/10.1073/pnas.1900435116

Small ion effects on self-coacervation phenomena in block polyampholytes

Authors: Scott PO Danielsen and James McCarty and Joan-Emma Shea and Kris T Delaney and Glenn H Fredrickson

Journal: The Journal of chemical physics

Year: 2019

https://pubs.aip.org/aip/jcp/article/151/3/034904/198456

Distinct and nonadditive effects of urea and guanidinium chloride on peptide solvation

Authors: Pritam Ganguly and Joan-Emma Shea

Journal: The Journal of Physical Chemistry Letters

Year: 2019

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b03004

The mitochondrial peptide humanin targets but does not denature amyloid oligomers in type II diabetes

Authors: Zachary A Levine and Kazuki Teranishi and Alan K Okada and Ralf Langen and Joan-Emma Shea

Journal: Journal of the American Chemical Society

Year: 2019

https://pubs.acs.org/doi/abs/10.1021/jacs.9b04995

The classifying autoencoder: gaining insight into amyloid assembly of peptides and proteins

Authors: Michael J Tro and Nathaniel Charest and Zachary Taitz and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2019

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.9b03415

The JPC Periodic Table

Authors: George C Schatz and Anne B McCoy and Joan-Emma Shea and Catherine J Murphy and Gregory Scholes and Victor Batista and Kankan Bhattacharyya and Juan Bisquert and Daniel Crawford and Tanja Cuk and Robert Dickson and Howard Fairbrother and Maria Forsyth and John Fourkas and Franz Geiger and Andrew Gewirth and Theodore Goodson III and Gillian R Goward and Hua Guo and Gregory V Hartland and Pavel Jungwirth and Stephan Link and Gang-yu Liu and Zhi-Pan Liu and Benedetta Mennucci and Timothy Minton and Amy S Mullin and Oleg Prezhdo and William F Schneider and Benjamin Schwartz and Neil Snider and Gemma Solomon and Eric Weitz and Xueming Yang and Arun Yethiraj and Francisco Zaera and Martin Zanni and Jin Zhang and Haizheng Zhong and Timothy Zwier

Journal: Unknown journal

Year: 2019

https://pubs.acs.org/doi/full/10.1021/acs.jpclett.9b01057

Young Scientists Virtual Special Issue

Authors: George C Schatz and Anne B McCoy and Joan-Emma Shea and Catherine J Murphy

Journal: Unknown journal

Year: 2019

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.9b06977

Aggregation and coacervation of the tau peptide

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2019

https://scholar.google.com/scholar?cluster=11303591821363126018&hl=en&oi=scholarr

Terminal Capping of Amyloidogenic Tau Fragments Modulates their Fibrillation Propensity

Authors: Shruti Arya and Pritam Ganguly and Sarah L Claud and Andrea Arsiccio and Kristi Lazar Cantrell and Joan Emma Shea and Michael T Bowers

Journal: Biophysical Journal

Year: 2019

https://www.cell.com/biophysj/fulltext/S0006-3495(18)33918-3

Self-Assembly of the Tau Protein: Fibril Formation and Complex Coacervation

Authors: Joan Emma Shea

Journal: Biophysical Journal

Year: 2019

https://www.cell.com/biophysj/fulltext/S0006-3495(18)31580-7

Editorial for January 2019 for JPC A/B/C

Authors: Anne B McCoy and Joan-Emma Shea and Catherine J Murphy and George C Schatz

Journal: Unknown journal

Year: 2019

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.8b11564

Surface-driven denaturation of proteins during freeze-drying: An insight into the role of surfactants

Authors: Andrea Arsiccio and James Mccarty and Joan-Emma Shea and Roberto Pisano

Journal: Unknown journal

Year: 2019

https://iris.polito.it/handle/11583/2939698

Conditions for complex coacervation of the microtubule-associated tau protein predicted from field theoretic simulations

Authors: James McCarty and Yanxian Lin and Kris Delaney and Glenn Fredrickson and Songi Han and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2019

https://ui.adsabs.harvard.edu/abs/2019APS..MARV54009M/abstract

Molecular mechanisms for protein-denaturation in urea and guanidinium chloride mixtures

Authors: Pritam Ganguly and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2019

https://ui.adsabs.harvard.edu/abs/2019APS..MARR63006G/abstract

2018

Trimethylamine N-oxide Counteracts Urea Denaturation by Inhibiting Protein–Urea Preferential Interaction

Authors: Pritam Ganguly and Pablo Boserman and Nico FA Van Der Vegt and Joan-Emma Shea

Journal: Journal of the American Chemical Society

Year: 2018

https://pubs.acs.org/doi/abs/10.1021/jacs.7b11695

Phospholipid chain interactions with cholesterol drive domain formation in lipid membranes

Authors: WF Drew Bennett and Joan-Emma Shea and D Peter Tieleman

Journal: Biophysical Journal

Year: 2018

https://www.cell.com/biophysj/fulltext/S0006-3495(18)30468-5

Effect of surfactants on surface-induced denaturation of proteins: evidence of an orientation-dependent mechanism

Authors: Andrea Arsiccio and James McCarty and Roberto Pisano and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2018

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.8b07368

Conformational investigation of the structure–activity relationship of GdFFD and its analogues on an achatin-like neuropeptide receptor of Aplysia californica involved in the feeding circuit

Authors: Thanh D Do and James W Checco and Michael Tro and Joan-Emma Shea and Michael T Bowers and Jonathan V Sweedler

Journal: Physical Chemistry Chemical Physics

Year: 2018

https://pubs.rsc.org/en/content/articlehtml/2018/cp/c8cp03661f

Mussel-Inspired Peptoids: The Backbone's Role in Adhesive Properties

Authors: Thomas R Cristiani and William Wonderly and George Degen and Keila Cunha E Silva and Joan-Emma Shea and J Herbert Waite and Jacob Israelachvili

Journal: 2018 AIChE Annual Meeting

Year: 2018

https://aiche.confex.com/aiche/2018/meetingapp.cgi/Paper/537368

New Sections for JPC A/B/C

Authors: Anne B McCoy and Joan-Emma Shea and Catherine J Murphy and George C Schatz

Journal: Unknown journal

Year: 2018

https://pubs.acs.org/doi/full/10.1021/acs.jpca.8b01720

Aggregation of the TAU Protein: Insights from Atomistic and Mesoscale Simulations

Authors: Joan-Emma Shea

Journal: Biophysical Journal

Year: 2018

https://www.cell.com/biophysj/abstract/S0006-3495(17)32264-6

Aggregation of Tau-Fragments in Osmolytic Environment

Authors: Pritam Ganguly and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2018

https://ui.adsabs.harvard.edu/abs/2018APS..MARS50008G/abstract

Field-theoretic simulations of discrete Gaussian chain polyelectrolytes as a model for coacervation in intrinsically disordered peptides.

Authors: James McCarty and Kris Delaney and Glenn Fredrickson and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2018

https://ui.adsabs.harvard.edu/abs/2018APS..MARC55001M/abstract

Counteraction of Urea-Denaturation of Proteins by TMAO in Mixed Urea-TMAO Solutions

Authors: Pritam Ganguly and Nico van der Vegt and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2018

https://ui.adsabs.harvard.edu/abs/2018APS..MARL60329G/abstract

2017

Signature of an aggregation-prone conformation of tau

Authors: Neil A Eschmann and Elka R Georgieva and Pritam Ganguly and Peter P Borbat and Maxime D Rappaport and Yasar Akdogan and Jack H Freed and Joan-Emma Shea and Songi Han

Journal: Scientific Reports

Year: 2017

https://www.nature.com/articles/srep44739

Significant performance enhancement of polymer resins by bioinspired dynamic bonding

Authors: Sungbaek Seo and Dong Woog Lee and Jin Soo Ahn and Keila Cunha and Emmanouela Filippidi and Sung Won Ju and Eeseul Shin and Byeong‐Su Kim and Zachary A Levine and Roberto D Lins and Jacob N Israelachvili and J Herbert Waite and Megan T Valentine and Joan Emma Shea and B Kollbe Ahn

Journal: Advanced materials

Year: 2017

https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.201703026

Simulations of disordered proteins and systems with conformational heterogeneity

Authors: Zachary A Levine and Joan-Emma Shea

Journal: Unknown journal

Year: 2017

https://www.sciencedirect.com/science/article/pii/S0959440X16301877

1, 2, 3, 4, 6-penta-O-galloyl-β-d-glucopyranose binds to the N-terminal metal binding region to inhibit amyloid β-protein oligomer and fibril formation

Authors: Natália EC de Almeida and Thanh D Do and Nichole E LaPointe and Michael Tro and Stuart C Feinstein and Joan-Emma Shea and Michael T Bowers

Journal: International journal of mass spectrometry

Year: 2017

https://www.sciencedirect.com/science/article/pii/S1387380616301932

Systematic derivation of implicit solvent models for the study of polymer collapse

Authors: Bin Song and Nathaniel Charest and Herbert Alexander Morriss‐Andrews and Valeria Molinero and Joan‐Emma Shea

Journal: Journal of Computational Chemistry

Year: 2017

https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24754

An adaptive bias–hybrid MD/kMC algorithm for protein folding and aggregation

Authors: Emanuel K Peter and Joan-Emma Shea

Journal: Physical Chemistry Chemical Physics

Year: 2017

https://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp03035e

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry)

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2017

https://pubs.acs.org/doi/full/10.1021/acs.jpca.7b09596

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists

Authors: George C Schatz and Anne B McCoy and Joan-Emma Shea and Catherine J Murphy and Gregory D Scholes

Journal: Unknown journal

Year: 2017

https://pubs.acs.org/doi/full/10.1021/acs.jpcb.7b09653

Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III

Authors: Jonathan Hirst and Wonpil Im and Joan‐Emma Shea

Journal: Unknown journal

Year: 2017

https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.24790

Effect of surfaces and osmolytes in modulating peptide assembly

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2017

https://scholar.google.com/scholar?cluster=9399886509566293545&hl=en&oi=scholarr

Surfactant pKa Calculations using Molecular Dynamics Simulations

Authors: WF Drew Bennett and Joan-Emma Shea and Frank L Brown

Journal: Biophysical Journal

Year: 2017

https://www.cell.com/biophysj/fulltext/S0006-3495(16)33851-6

2016

Amyloid β-protein C-terminal fragments: Formation of cylindrins and β-barrels

Authors: Thanh D Do and Nichole E LaPointe and Rebecca Nelson and Pascal Krotee and Eric Y Hayden and Brittany Ulrich and Sarah Quan and Stuart C Feinstein and David B Teplow and David Eisenberg and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/jacs.5b09536

Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces

Authors: Zachary A Levine and Michael V Rapp and Wei Wei and Ryan Gotchy Mullen and Chun Wu and Gul H Zerze and Jeetain Mittal and J Herbert Waite and Jacob N Israelachvili and Joan-Emma Shea

Journal: Proceedings of the National Academy of Sciences

Year: 2016

https://www.pnas.org/doi/abs/10.1073/pnas.1603065113

Hydrophobic association in mixed urea–TMAO solutions

Authors: Pritam Ganguly and Nico FA van der Vegt and Joan-Emma Shea

Journal: The journal of physical chemistry letters

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.6b01344

Analysis of the amyloidogenic potential of pufferfish (Takifugu rubripes) islet amyloid polypeptide highlights the limitations of thioflavin-T assays and the difficulties in defining amyloidogenicity

Authors: Amy G Wong and Chun Wu and Eleni Hannaberry and Matthew D Watson and Joan-Emma Shea and Daniel P Raleigh

Journal: Biochemistry

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acs.biochem.5b01107

Mechanism of C-terminal fragments of amyloid β-protein as Aβ inhibitors: do C-terminal interactions play a key role in their inhibitory activity?

Authors: Xueyun Zheng and Chun Wu and Deyu Liu and Huiyuan Li and Gal Bitan and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b08177

Molecularly smooth self-assembled monolayer for high-mobility organic field-effect transistors

Authors: Saurabh Das and Byoung Hoon Lee and Roscoe TH Linstadt and Keila Cunha and Youli Li and Yair Kaufman and Zachary A Levine and Bruce H Lipshutz and Roberto D Lins and Joan-Emma Shea and Alan J Heeger and B Kollbe Ahn

Journal: Nano letters

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.6b03860

Human islet amyloid polypeptide N-terminus fragment self-assembly: effect of conserved disulfide bond on aggregation propensity

Authors: Alexandre I Ilitchev and Maxwell J Giammona and Thanh D Do and Amy G Wong and Steven K Buratto and Joan-Emma Shea and Daniel P Raleigh and Michael T Bowers

Journal: Journal of the American Society for Mass Spectrometry

Year: 2016

https://pubs.acs.org/doi/abs/10.1007/s13361-016-1347-7

Opposing Effects of Cucurbit[7]uril and 1,2,3,4,6-Penta-O-galloyl-β-d-glucopyranose on Amyloid β25–35 Assembly

Authors: Natália EC de Almeida and Thanh D Do and Michael Tro and Nichole E LaPointe and Stuart C Feinstein and Joan-Emma Shea and Michael T Bowers

Journal: ACS chemical neuroscience

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acschemneuro.5b00280

Aggregation of chameleon peptides: Implications of α-helicity in fibril formation

Authors: Bongkeun Kim and Thanh D Do and Eric Y Hayden and David B Teplow and Michael T Bowers and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2016

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.6b00830

Studying the early stages of protein aggregation using replica exchange molecular dynamics simulations

Authors: Joan-Emma Shea and Zachary A Levine

Journal: Protein Amyloid Aggregation: Methods and Protocols

Year: 2016

https://link.springer.com/protocol/10.1007/978-1-4939-2978-8_15

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent

Authors: Emanuel K Peter and Joan-Emma Shea and Igor V Pivkin

Journal: Physical Chemistry Chemical Physics

Year: 2016

https://pubs.rsc.org/en/content/articlehtml/2016/cp/c5cp06867c

A canonical replica exchange molecular dynamics implementation with normal pressure in each replica

Authors: Emanuel K Peter and Igor V Pivkin and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2016

https://pubs.aip.org/aip/jcp/article/145/4/044903/196034

11th German Conference on Chemoinformatics (GCC 2015)

Authors: Uli Fechner and Chris de Graaf and Andrew E Torda and Stefan Güssregen and Andreas Evers and Hans Matter and Gerhard Hessler and Nicola J Richmond and Peter Schmidtke and Marwin HS Segler and Mark P Waller and Stefanie Pleik and Joan-Emma Shea and Zachary Levine and Ryan Mullen and Karina van den Broek and Matthias Epple and Hubert Kuhn and Andreas Truszkowski and Achim Zielesny and Johannes Hans Fraaije and Ruben Serral Gracia and Stefan M Kast and Krishna C Bulusu and Andreas Bender and Abraham Yosipof and Oren Nahum and Hanoch Senderowitz and Timo Krotzky and Robert Schulz and Gerhard Wolber and Stefan Bietz and Matthias Rarey and Markus O Zimmermann and Andreas Lange and Manuel Ruff and Johannes Heidrich and Ionut Onlia and Thomas E Exner and Frank M Boeckler and Marcel Bermudez and Dzmitry S Firaha and Oldamur Hollóczki and Barbara Kirchner and Christofer S Tautermann and Andrea Volkamer and Sameh Eid and Samo Turk and Friedrich Rippmann and Simone Fulle and Noureldin Saleh and Giorgio Saladino and Francesco L Gervasio and Elke Haensele and Lee Banting and David C Whitley and Jana Sopkova-de Oliveira Santos and Ronan Bureau and Timothy Clark and Achim Sandmann and Harald Lanig and Patrick Kibies and Jochen Heil and Franziska Hoffgaard and Roland Frach and Julian Engel and Steven Smith and Debjit Basu and Daniel Rauh and Oliver Kohlbacher and Jonathan W Essex and Michael S Bodnarchuk and Gregory A Ross and Arndt R Finkelmann and Andreas H Göller and Gisbert Schneider and Tamara Husch and Christoph Schütter and Andrea Balducci and Martin Korth and Fidele Ntie-Kang and Stefan Günther and Wolfgang Sippl and Luc Meva’ Mbaze and Conrad V Simoben and Lydia L Lifongo and Philip Judson and Jiří Barilla and Miloš V Lokajíček and Hana Pisaková and Pavel Simr and Natalia Kireeva and Alexandre Petrov and Denis Ostroumov and Vitaly P Solovev and Vladislav S Pervov and Nils-Ole Friedrich and Kai Sommer and Johannes Kirchmair and Eugen Proschak and Julia Weber and Daniel Moser and Lena Kalinowski and Janosch Achenbach and Mark Mackey and Tim Cheeseright and Gerrit Renner and Torsten C Schmidt and Jürgen Schram and Marion Egelkraut-Holtus and Albert van Oeyen and Tuomo Kalliokoski and Denis Fourches and Akachukwu Ibezim and Chika J Mbah and Umale M Adikwu and Ngozi J Nwodo and Alexander Steudle and Brian B Masek and Stephan Nagy and David Baker and Fred Soltanshahi and Roman Dorfman and Karen Dubrucq and Hitesh Patel and Oliver Koch and Florian Mrugalla and Qurrat U Ain and Julian E Fuchs and Robert M Owen and Kiyoyuki Omoto and Rubben Torella and David C Pryde and Robert Glen and Petr Hošek and Vojtěch Spiwok and Lewis H Mervin and Ian Barrett and Mike Firth and David C Murray and Lisa McWilliams and Qing Cao and Ola Engkvist and Dawid Warszycki and Marek Śmieja and Andrzej J Bojarski and Natalia Aniceto and Alex Freitas and Taravat Ghafourian and Guido Herrmann

Journal: Unknown journal

Year: 2016

https://link.springer.com/article/10.1186/s13321-016-0119-5?view=classic&error=cookies_not_supported&code=8c866952-abdd-463d-96dc-5d9f8712e671

Osmolyte-mediated regulation of peptide structure

Authors: Joan Shea

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=12500169485118945253&hl=en&oi=scholarr

of surfaces in modulating peptide folding mechanisms

Authors: Joan Shea

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=12434611495862776263&hl=en&oi=scholarr

Human islet amyloid polypeptide N-terminus fragment self-assembly: Effect of conserved disulfide bond on aggregation propensity

Authors: Maxwell Giammona and Alexandre Ilitchev and Thanh Do and Joan Shea and Daniel Raleigh and Michael Bowers and Steven Buratto

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=12344942283957100002&hl=en&oi=scholarr

Solvation thermodynamics of biosolutes in mixed protecting-denaturing osmolytes

Authors: Pritam Ganguly and Nico van der Vegt and Joan Shea

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=5097161748251164137&hl=en&oi=scholarr

Simulations of water-solid interfaces

Authors: Henrik Kristoffersen and Ru-fen Liu and Joan Shea and Horia Metiu

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=2442379513937525958&hl=en&oi=scholarr

Probing the early stages of aggregation of intrinsically disordered peptides

Authors: Joan Shea

Journal: Unknown journal

Year: 2016

https://scholar.google.com/scholar?cluster=620201343858763914&hl=en&oi=scholarr

Reducing IAPP Aggregation with Mitochondrial Humanin Peptides; Results from Simulations and Experiments

Authors: Zachary A Levine and Alan Okada and Kazuki Teranishi and Ralf Langen and Joan-Emma Shea

Journal: Biophysical Journal

Year: 2016

https://www.cell.com/biophysj/fulltext/S0006-3495(15)02173-6

2015

Regulation and aggregation of intrinsically disordered peptides

Authors: Zachary A Levine and Luca Larini and Nichole E LaPointe and Stuart C Feinstein and Joan-Emma Shea

Journal: Proceedings of the National Academy of Sciences

Year: 2015

https://www.pnas.org/doi/abs/10.1073/pnas.1418155112

Computational studies of protein aggregation: methods and applications

Authors: Alex Morriss-Andrews and Joan-Emma Shea

Journal: Unknown journal

Year: 2015

https://www.annualreviews.org/content/journals/10.1146/annurev-physchem-040513-103738

Tau assembly: the dominant role of PHF6 (VQIVYK) in microtubule binding region repeat R3

Authors: Pritam Ganguly and Thanh D Do and Luca Larini and Nichole E LaPointe and Alexander J Sercel and Madeleine F Shade and Stuart C Feinstein and Michael T Bowers and Joan-Emma Shea

Journal: The journal of physical chemistry B

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b00175

Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment

Authors: Pritam Ganguly and Timir Hajari and Joan-Emma Shea and Nico FA van der Vegt

Journal: The journal of physical chemistry letters

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/jz502634k

Easy transition path sampling methods: Flexible-length aimless shooting and permutation shooting

Authors: Ryan Gotchy Mullen and Joan-Emma Shea and Baron Peters

Journal: Journal of chemical theory and computation

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00032

Tau aggregation propensity engrained in its solution state

Authors: Neil A Eschmann and Thanh D Do and Nichole E LaPointe and Joan-Emma Shea and Stuart C Feinstein and Michael T Bowers and Songi Han

Journal: The Journal of Physical Chemistry B

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b08092

Catechol and HCl Adsorption on TiO2(110) in Vacuum and at the Water–TiO2 Interface

Authors: Henrik H Kristoffersen and Joan-Emma Shea and Horia Metiu

Journal: The Journal of Physical Chemistry Letters

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b00958

Trp-cage folding on organic surfaces

Authors: Zachary A Levine and Sean A Fischer and Joan-Emma Shea and Jim Pfaendtner

Journal: The Journal of Physical Chemistry B

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b04213

To what extent does surface hydrophobicity dictate peptide folding and stability near surfaces?

Authors: Gül H Zerze and Ryan G Mullen and Zachary A Levine and Joan-Emma Shea and Jeetain Mittal

Journal: Langmuir

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5b03814

A kMC-MD method with generalized move-sets for the simulation of folding of α-helical and β-stranded peptides

Authors: Emanuel K Peter and Igor V Pivkin and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2015

https://pubs.aip.org/aip/jcp/article/142/14/144903/900202

Elucidation of the Aggregation Pathways of Helix–Turn–Helix Peptides: Stabilization at the Turn Region Is Critical for Fibril Formation

Authors: Thanh D Do and Ali Chamas and Xueyun Zheng and Aaron Barnes and Dayna Chang and Tjitske Veldstra and Harmeet Takhar and Nicolette Dressler and Benjamin Trapp and Kylie Miller and Audrene McMahon and Stephen C Meredith and Joan-Emma Shea and Kristi Lazar Cantrell and Michael T Bowers

Journal: Biochemistry

Year: 2015

https://pubs.acs.org/doi/abs/10.1021/acs.biochem.5b00414

Effect of surfaces in modulating peptide assembly

Authors: Joan Shea

Journal: Unknown journal

Year: 2015

https://scholar.google.com/scholar?cluster=14348355341151899579&hl=en&oi=scholarr

Protein folding and assembly on membrane-mimics in constant volume replica-exchange simulations

Authors: Zachary Levine and Ryan Mullen and Joan Shea

Journal: Unknown journal

Year: 2015

https://scholar.google.com/scholar?cluster=7417751875716944692&hl=en&oi=scholarr

Regulation and aggregation of intrinsically disordered peptides

Authors: Joan Shea

Journal: Unknown journal

Year: 2015

https://scholar.google.com/scholar?cluster=2917138437416286692&hl=en&oi=scholarr

Editorial for January 2015 for JPC A/B/C

Authors: Anne B McCoy and Joan-Emma Shea and Catherine J Murphy and George C Schatz

Journal: Unknown journal

Year: 2015

https://pubs.acs.org/doi/full/10.1021/jp511796t

2014

Simulations of protein aggregation: insights from atomistic and coarse-grained models

Authors: Alex Morriss-Andrews and Joan-Emma Shea

Journal: The Journal of Physical Chemistry Letters

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/jz5006847

Determination of biomembrane bending moduli in fully atomistic simulations

Authors: Zachary A Levine and Richard M Venable and Max C Watson and Michael G Lerner and Joan-Emma Shea and Richard W Pastor and Frank LH Brown

Journal: Journal of the American Chemical Society

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/ja507910r

Transmission coefficients, committors, and solvent coordinates in ion-pair dissociation

Authors: Ryan Gotchy Mullen and Joan-Emma Shea and Baron Peters

Journal: Journal of chemical theory and computation

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/ct4009798

Defining the molecular basis of amyloid inhibitors: human islet amyloid polypeptide–insulin interactions

Authors: Anna C Susa and Chun Wu and Summer L Bernstein and Nicholas F Dupuis and Hui Wang and Daniel P Raleigh and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/ja504031d

Interactions between amyloid-β and tau fragments promote aberrant aggregates: implications for amyloid toxicity

Authors: Thanh D Do and Nicholas J Economou and Ali Chamas and Steven K Buratto and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/jp506258g

Communication: An existence test for dividing surfaces without recrossing

Authors: Ryan Gotchy Mullen and Joan-Emma Shea and Baron Peters

Journal: The Journal of Chemical Physics

Year: 2014

https://pubs.aip.org/aip/jcp/article/140/4/041104/72548

A coarse-grained model for peptide aggregation on a membrane surface

Authors: Alex Morriss-Andrews and Frank LH Brown and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/jp502871m

The linker between the dimerization and catalytic domains of the CheA histidine kinase propagates changes in structure and dynamics that are important for enzymatic activity

Authors: Xiqing Wang and Pramodh Vallurupalli and Anh Vu and Kwangwoon Lee and Sheng Sun and Wen-Ju Bai and Chun Wu and Hongjun Zhou and Joan-Emma Shea and Lewis E Kay and Frederick W Dahlquist

Journal: Biochemistry

Year: 2014

https://pubs.acs.org/doi/abs/10.1021/bi4012379

A hybrid MD-kMC algorithm for folding proteins in explicit solvent

Authors: Emanuel Karl Peter and Joan-Emma Shea

Journal: Physical Chemistry Chemical Physics

Year: 2014

https://pubs.rsc.org/en/content/articlehtml/2014/cp/c3cp55251a

How water layers on graphene affect folding and adsorption of TrpZip2

Authors: Emanuel K Peter and Mrigya Agarwal and BongKeun Kim and Igor V Pivkin and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2014

https://pubs.aip.org/aip/jcp/article/141/22/22D511/685685

Why did you accept my paper?

Authors: Prashant V Kamat and Oleg Prezhdo and Joan-Emma Shea and Gregory Scholes and Francisco Zaera and Timothy Zwier and George C Schatz

Journal: Unknown journal

Year: 2014

https://pubs.acs.org/doi/full/10.1021/jz501139d

Simulations Pave the Way for Exploring New Frontiers in the Biological Sciences

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2014

https://pubs.acs.org/doi/full/10.1021/jz5007934

Tau (273-284): A Molecular Dynamics Study of Intrinsically Disordered Protein Conformations in the Presence of Osmolytes

Authors: Zachary A Levine and Luca Larini and Joan-Emma Shea

Journal: Biophysical Journal

Year: 2014

https://www.cell.com/biophysj/fulltext/S0006-3495(13)03986-6

Amyloid Peptide Aggregation: Computational Techniques to Deal with Multiple Time and Length Scales

Authors: Luca Larini and Joan-Emma Shea

Journal: Unknown journal

Year: 2014

https://www.taylorfrancis.com/chapters/edit/10.1201/b17282-11/amyloid-peptide-aggregation-computational-techniques-deal-multiple-time-length-scales-luca-larini-joan-emma-shea

Amyloid Peptide Aggregation

Authors: Luca Larini and Joan-Emma Shea

Journal: Molecular Modeling at the Atomic Scale

Year: 2014

https://api.taylorfrancis.com/content/chapters/edit/download?identifierName=doi&identifierValue=10.1201/b17282-11&type=chapterpdf

Atomistic and coarse-grained simulations of the self-assembly of the tau peptide

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2014

https://scholar.google.com/scholar?cluster=11659990209557824989&hl=en&oi=scholarr

Effect of surfaces in modulating protein folding mechanisms

Authors: Joan Shea

Journal: APS March Meeting Abstracts

Year: 2014

https://ui.adsabs.harvard.edu/abs/2014APS..MAR.W2008S/abstract

Coarse-Grained Simulations of Peptide Aggregation on Surfaces

Authors: Alex Morriss-Andrews and Joan-Emma Shea

Journal: Biophysical Journal

Year: 2014

https://www.cell.com/biophysj/fulltext/S0006-3495(13)01859-6

2013

Moltemplate a coarse-grained model assembly tool

Authors: Andrew I Jewett and Zhuoyun Zhuang and Joan-Emma Shea

Journal: Biophysical Journal

Year: 2013

https://www.cell.com/biophysj/fulltext/S0006-3495(12)02199-6

Ion mobility spectrometry reveals the mechanism of amyloid formation of Aβ (25–35) and its modulation by inhibitors at the molecular level: epigallocatechin gallate and scyllo-inositol

Authors: Christian Bleiholder and Thanh D Do and Chun Wu and Nicholas J Economou and Summer S Bernstein and Steven K Buratto and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2013

https://pubs.acs.org/doi/abs/10.1021/ja406197f

Structural similarities and differences between amyloidogenic and non-amyloidogenic islet amyloid polypeptide (IAPP) sequences and implications for the dual physiological and pathological activities of these peptides

Authors: Chun Wu and Joan-Emma Shea

Journal: PLoS computational biology

Year: 2013

https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1003211

Double resolution model for studying TMAO/water effective interactions

Authors: Luca Larini and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2013

https://pubs.acs.org/doi/abs/10.1021/jp403635g

Reaction coordinates, one-dimensional Smoluchowski equations, and a test for dynamical self-consistency

Authors: Baron Peters and Peter G Bolhuis and Ryan G Mullen and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2013

https://pubs.aip.org/aip/jcp/article/138/5/054106/193162

Initiation of assembly of tau (273-284) and its ΔK280 mutant: an experimental and computational study

Authors: Luca Larini and Megan Murray Gessel and Nichole E LaPointe and Thanh D Do and Michael T Bowers and Stuart C Feinstein and Joan-Emma Shea

Journal: Physical Chemistry Chemical Physics

Year: 2013

https://pubs.rsc.org/en/content/articlehtml/2013/cp/c3cp00063j

Effects of pH and charge state on peptide assembly: the YVIFL model system

Authors: Thanh D Do and Nichole E LaPointe and Nicholas J Economou and Steven K Buratto and Stuart C Feinstein and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2013

https://pubs.acs.org/doi/abs/10.1021/jp406066d

The GA‐minor submotif as a case study of RNA modularity, prediction, and design

Authors: Wade W Grabow and Zhuoyun Zhuang and Joan‐Emma Shea and Luc Jaeger

Journal: Unknown journal

Year: 2013

https://wires.onlinelibrary.wiley.com/doi/abs/10.1002/wrna.1153

Effect of surfaces on protein folding and assembly

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2013

https://scholar.google.com/scholar?cluster=267447516645139943&hl=en&oi=scholarr

Simulations of Protein Aggregation

Authors: Joan-Emma Shea

Journal: Biophysical Journal

Year: 2013

https://www.cell.com/biophysj/fulltext/S0006-3495(12)01534-2

2012

Binding of Congo red to amyloid protofibrils of the Alzheimer Aβ9–40 peptide probed by molecular dynamics simulations

Authors: Chun Wu and Justin Scott and Joan-Emma Shea

Journal: Biophysical journal

Year: 2012

https://www.cell.com/biophysj/fulltext/S0006-3495(12)00780-1

Role of β-hairpin formation in aggregation: the self-assembly of the amyloid-β (25–35) peptide

Authors: Luca Larini and Joan-Emma Shea

Journal: Biophysical journal

Year: 2012

https://www.cell.com/biophysj/fulltext/S0006-3495(12)00716-3?code=cell-site&mobileUi=0

Aβ (39–42) modulates Aβ oligomerization but not fibril formation

Authors: Megan Murray Gessel and Chun Wu and Huiyuan Li and Gal Bitan and Joan-Emma Shea and Michael T Bowers

Journal: Biochemistry

Year: 2012

https://pubs.acs.org/doi/abs/10.1021/bi201520b

Insights into Aβ aggregation: A molecular dynamics perspective

Authors: Joan-Emma Shea and Brigita Urbanc

Journal: Unknown journal

Year: 2012

https://www.benthamdirect.com/content/journals/ctmc/10.2174/1568026611212220012

Computational and experimental analyses reveal the essential roles of interdomain linkers in the biological function of chemotaxis histidine kinase CheA

Authors: Xiqing Wang and Chun Wu and Anh Vu and Joan-Emma Shea and Frederick W Dahlquist

Journal: Journal of the American Chemical Society

Year: 2012

https://pubs.acs.org/doi/abs/10.1021/ja3056694

β-sheet propensity controls the kinetic pathways and morphologies of seeded peptide aggregation

Authors: Alex Morriss-Andrews and Giovanni Bellesia and Joan-Emma Shea

Journal: The Journal of Chemical Physics

Year: 2012

https://pubs.aip.org/aip/jcp/article/137/14/145104/191373

The right angle (RA) motif: a prevalent ribosomal RNA structural pattern found in group I introns

Authors: Wade W Grabow and Zhuoyun Zhuang and Zoe N Swank and Joan-Emma Shea and Luc Jaeger

Journal: Journal of molecular biology

Year: 2012

https://www.sciencedirect.com/science/article/pii/S0022283612007620

Kinetic pathways to peptide aggregation on surfaces: The effects of β-sheet propensity and surface attraction

Authors: Alex Morriss-Andrews and Joan-Emma Shea

Journal: The Journal of Chemical Physics

Year: 2012

https://pubs.aip.org/aip/jcp/article/136/6/065103/191961

Coarse-grained modeling of simple molecules at different resolutions in the absence of good sampling

Authors: Luca Larini and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2012

https://pubs.acs.org/doi/abs/10.1021/jp2097263

The structure of intrinsically disordered peptides implicated in amyloid diseases: insights from fully atomistic simulations

Authors: Chun Wu and Joan-Emma Shea

Journal: Unknown journal

Year: 2012

https://link.springer.com/chapter/10.1007/978-1-4614-2146-7_9

Inhibiting Peptide and Protein Self-Aggregation: What Can Simulations Tell Us?

Authors: Joan-Emma Shea and Giorgio Colombo

Journal: Alzheimer's Disease: Insights Into Low Molecular Weight And Cytotoxic Aggregates From In Vitro And Computer Experiments-Molecular Basis Of Amyloid-beta Protein Aggregation And Fibril Formation

Year: 2012

https://books.google.com/books?hl=en&lr=&id=vjK6CgAAQBAJ&oi=fnd&pg=PA401&dq=info:q1yCLu-k8dUJ:scholar.google.com&ots=kUYc9dBY5_&sig=jmEehSMAswNCzQOshajKGaRl0XU

Protein folding and aggregation on surfaces

Authors: Joan Shea

Journal: Unknown journal

Year: 2012

https://scholar.google.com/scholar?cluster=9108530559422537282&hl=en&oi=scholarr

2011

The amyloid formation mechanism in human IAPP: dimers have β-strand monomer− monomer interfaces

Authors: Nicholas F Dupuis and Chun Wu and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2011

https://pubs.acs.org/doi/abs/10.1021/ja1081537

Coarse-grained models for protein aggregation

Authors: Chun Wu and Joan-Emma Shea

Journal: Unknown journal

Year: 2011

https://www.sciencedirect.com/science/article/pii/S0959440X11000339

On the origin of the stronger binding of PIB over thioflavin T to protofibrils of the Alzheimer amyloid-β peptide: a molecular dynamics study

Authors: Chun Wu and Michael T Bowers and Joan-Emma Shea

Journal: Biophysical journal

Year: 2011

https://www.cell.com/biophysj/fulltext/S0006-3495(11)00143-3

Resveratrol inhibits the formation of multiple-layered β-sheet oligomers of the human islet amyloid polypeptide segment 22–27

Authors: Ping Jiang and Weifeng Li and Joan-Emma Shea and Yuguang Mu

Journal: Biophysical Journal

Year: 2011

https://www.cell.com/biophysj/fulltext/S0006-3495(11)00198-6

Effects of surface interactions on peptide aggregate morphology

Authors: Alex Morriss-Andrews and Giovanni Bellesia and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2011

https://pubs.aip.org/aip/jcp/article/135/8/085102/72336

Assisted peptide folding by surface pattern recognition

Authors: Zhuoyun Zhuang and Andrew I Jewett and Silvan Kuttimalai and Giovanni Bellesia and S Gnanakaran and Joan-Emma Shea

Journal: Biophysical journal

Year: 2011

https://www.cell.com/biophysj/fulltext/S0006-3495(11)00038-5

Relative stability of de novo four–helix bundle proteins: Insights from coarse grained molecular simulations

Authors: Giovanni Bellesia and Andrew I Jewett and Joan–Emma Shea

Journal: Protein Science

Year: 2011

https://onlinelibrary.wiley.com/doi/abs/10.1002/pro.605

Resveratrol inhibits the formation of multiple-layered beta-sheet oligomers of the human islet amyloid polypeptide segment 22-27 (vol 100, pg 1550, 2011)

Authors: Ping Jiang and Weifeng Li and Joan-Emma Shea and Yuguang Mu

Journal: Biophysical Journal

Year: 2011

https://scholar.google.com/scholar?cluster=7329422166160092619&hl=en&oi=scholarr

2010

Structural diversity of dimers of the Alzheimer amyloid-β (25–35) peptide and polymorphism of the resulting fibrils

Authors: Guanghong Wei and Andrew I Jewett and Joan-Emma Shea

Journal: Physical Chemistry Chemical Physics

Year: 2010

https://pubs.rsc.org/en/content/articlehtml/2010/cp/c000755m

Oligomers of the prion protein fragment 106− 126 are likely assembled from β-hairpins in solution, and methionine oxidation inhibits assembly without altering the peptide’s monomeric conformation

Authors: Megan Grabenauer and Chun Wu and Patricia Soto and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2010

https://pubs.acs.org/doi/abs/10.1021/ja905595k

Molecular Structures of Quiescently Grown and Brain-Derived Polymorphic Fibrils of the Alzheimer Amyloid Aβ9-40 Peptide: A Comparison to Agitated Fibrils

Authors: Chun Wu and Michael T Bowers and Joan-Emma Shea

Journal: PLoS computational biology

Year: 2010

https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1000693

Reconciling theories of chaperonin accelerated folding with experimental evidence

Authors: Andrew I Jewett and Joan-Emma Shea

Journal: Unknown journal

Year: 2010

https://link.springer.com/article/10.1007/s00018-009-0164-6

Sequence periodicity and secondary structure propensity in model proteins

Authors: Giovanni Bellesia and Andrew Iain Jewett and Joan‐Emma Shea

Journal: Protein Science

Year: 2010

https://onlinelibrary.wiley.com/doi/abs/10.1002/pro.288

On the origins of the weak folding cooperativity of a designed ββα ultrafast protein FSD-1

Authors: Chun Wu and Joan-Emma Shea

Journal: PLoS computational biology

Year: 2010

https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1000998

Ion mobility-mass spectrometery as a tool for investigating aggregation inhibitors of Alzheimer's amyloid beta protein

Authors: Megan M Gessel and Huiyuan Li and Chun Wu and Joan Shea and Gal Bitan and Michael T Bowers

Journal: Unknown journal

Year: 2010

https://scholar.google.com/scholar?cluster=2339869239634875961&hl=en&oi=scholarr

Simulations of protein aggregation in the cellular milieu

Authors: Joan-Emma Shea

Journal: Biophysical Journal

Year: 2010

https://www.cell.com/biophysj/fulltext/S0006-3495(09)01835-9

2009

Amyloid-β protein oligomerization and the importance of tetramers and dodecamers in the aetiology of Alzheimer's disease

Authors: Summer L Bernstein and Nicholas F Dupuis and Noel D Lazo and Thomas Wyttenbach and Margaret M Condron and Gal Bitan and David B Teplow and Joan-Emma Shea and Brandon T Ruotolo and Carol V Robinson and Michael T Bowers

Journal: Nature chemistry

Year: 2009

https://www.nature.com/articles/nchem.247

Human islet amyloid polypeptide monomers form ordered β-hairpins: a possible direct amyloidogenic precursor

Authors: Nicholas F Dupuis and Chun Wu and Joan-Emma Shea and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2009

https://pubs.acs.org/doi/abs/10.1021/ja903814q

Binding modes of thioflavin-T to the single-layer β-sheet of the peptide self-assembly mimics

Authors: Chun Wu and Matthew Biancalana and Shohei Koide and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2009

https://www.sciencedirect.com/science/article/pii/S0022283609011954

Effect of β-sheet propensity on peptide aggregation

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: The Journal of Chemical Physics

Year: 2009

https://pubs.aip.org/aip/jcp/article/130/14/145103/934483

The structure of Aβ42 C-terminal fragments probed by a combined experimental and theoretical study

Authors: Chun Wu and Megan M Murray and Summer L Bernstein and Margaret M Condron and Gal Bitan and Joan-Emma Shea and Michael T Bowers

Journal: Journal of Molecular Biology

Year: 2009

https://www.sciencedirect.com/science/article/pii/S0022283609000734

Diversity of kinetic pathways in amyloid fibril formation

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2009

https://pubs.aip.org/aip/jcp/article/131/11/111102/976180

What determines the structure and stability of KFFE monomers, dimers, and protofibrils?

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: Biophysical journal

Year: 2009

https://www.cell.com/AJHG/fulltext/S0006-3495(08)00113-6

Amyloid β-protein: Experiment and theory on the 21− 30 fragment

Authors: Megan M Murray and Mary Griffin Krone and Summer L Bernstein and Andrij Baumketner and Margaret M Condron and Noel D Lazo and David B Teplow and Thomas Wyttenbach and Joan-Emma Shea and Michael T Bowers

Journal: The Journal of Physical Chemistry B

Year: 2009

https://pubs.acs.org/doi/abs/10.1021/jp808384x

Overhauser dynamic nuclear polarization and molecular dynamics simulations using pyrroline and piperidine ring nitroxide radicals

Authors: Brandon D Armstrong and Patricia Soto and Joan-Emma Shea and Songi Han

Journal: Journal of Magnetic Resonance

Year: 2009

https://www.sciencedirect.com/science/article/pii/S1090780709001529

The effect of surface tethering on the folding of the src-SH3 protein domain

Authors: Zhuoyun Zhuang and Andrew I Jewett and Patricia Soto and Joan-Emma Shea

Journal: Physical biology

Year: 2009

https://iopscience.iop.org/article/10.1088/1478-3975/6/1/015004/meta

TiReX: Replica-exchange molecular dynamics using Tinker

Authors: Evgeni S Penev and Sotiria Lampoudi and Joan-Emma Shea

Journal: Computer Physics Communications

Year: 2009

https://www.sciencedirect.com/science/article/pii/S0010465509001866

An introduction to protein and peptide aggregation

Authors: Chun Wu and Joan-Emma Shea

Journal: Unknown journal

Year: 2009

https://scholar.google.com/scholar?cluster=15291804807093037922&hl=en&oi=scholarr

Effect of beta-sheet propensity on peptide aggregation in the bulk and on solid surfaces

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: Unknown journal

Year: 2009

https://scholar.google.com/scholar?cluster=14040579982225730776&hl=en&oi=scholarr

The binding of Thioflavin-T and its neutral analog PIB to protofibrils of the Alzheimer Abeta (9-40) peptide probed by molecular dynamics simulations

Authors: Chun Wu and Michael T Bowers and Joan-Emma Shea

Journal: Unknown journal

Year: 2009

https://scholar.google.com/scholar?cluster=9689317710609443429&hl=en&oi=scholarr

Folding free-energy landscape of an alpha/beta fold protein from replica exchange molecular dynamics simulations

Authors: Chun Wu and Michael T Bowers and Joan-Emma Shea

Journal: Unknown journal

Year: 2009

https://scholar.google.com/scholar?cluster=3156541161591243008&hl=en&oi=scholarr

Amyloid-β protein oligomerization and the importance of tetramers and dodecamers in the aetiology of Alzheimer’s

Authors: Summer L Bernstein and Nicholas F Dupuis and Noel D Lazo and Thomas Wyttenbach and Margaret M Condron and Gal Bitan and David B Teplow and Joan-Emma Shea and Brandon T Ruotolo and Carol V Robinson and Michael T Bowers

Journal: Unknown journal

Year: 2009

https://www.researchgate.net/profile/Joan-Shea/publication/45630258_Amyloid-b_protein_oligomerization_and_the_importance_of_tetramers_and_dodecamers_in_the_etiology_of_Alzheimer's_disease/links/0046352388a331a9b0000000/Amyloid-b-protein-oligomerization-and-the-importance-of-tetramers-and-dodecamers-in-the-etiology-of-Alzheimers-disease.pdf

2008

Role of water in mediating the assembly of Alzheimer amyloid-β Aβ16− 22 protofilaments

Authors: Mary Griffin Krone and Lan Hua and Patricia Soto and Ruhong Zhou and BJ Berne and Joan-Emma Shea

Journal: Journal of the American Chemical Society

Year: 2008

https://pubs.acs.org/doi/abs/10.1021/ja8017303

The binding of thioflavin T and its neutral analog BTA-1 to protofibrils of the Alzheimer’s disease Aβ16–22 peptide probed by molecular dynamics simulations

Authors: Chun Wu and Zhixiang Wang and Hongxing Lei and Yong Duan and Michael T Bowers and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2008

https://www.sciencedirect.com/science/article/pii/S0022283608012205

Effects of familial Alzheimer’s disease mutations on the folding nucleation of the amyloid β-protein

Authors: Mary Griffin Krone and Andrij Baumketner and Summer L Bernstein and Thomas Wyttenbach and Noel D Lazo and David B Teplow and Michael T Bowers and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2008

https://www.sciencedirect.com/science/article/pii/S002228360800661X

Role of the familial Dutch mutation E22Q in the folding and aggregation of the 15–28 fragment of the Alzheimer amyloid-β protein

Authors: Andrij Baumketner and Mary Griffin Krone and Joan-Emma Shea

Journal: Proceedings of the National Academy of Sciences

Year: 2008

https://www.pnas.org/doi/abs/10.1073/pnas.0708193105

Energetics of infinite homopolypeptide chains: A new look at commonly used force fields

Authors: Evgeni Penev and Joel Ireta and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2008

https://pubs.acs.org/doi/abs/10.1021/jp800058f

Do chaperonins boost protein yields by accelerating folding or preventing aggregation?

Authors: AI Jewett and J-E Shea

Journal: Biophysical Journal

Year: 2008

https://www.cell.com/fulltext/S0006-3495(08)70456-9

Structure and stability of amyloid fibrils formed from synthetic beta-peptides

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: Frontiers in Bioscience

Year: 2008

https://article.imrpress.com/bri/Landmark/articles/pdf/Landmark3202.pdf

Computational Methods in Nanostructure Design: Replica Exchange Simulations of Self-Assembling Peptides

Authors: Giovanni Bellesia and Sotiria Lampoudi and Joan-Emma Shea

Journal: Nanostructure Design: Methods and Protocols

Year: 2008

https://link.springer.com/protocol/10.1007/978-1-59745-480-3_9

COMP 219-Extracting averages and distributions from replica exchange simulations of large systems: A new version of WHAM

Authors: Joan-Emma Shea and Andrew Jewett

Journal: Unknown journal

Year: 2008

https://scholar.google.com/scholar?cluster=5863484908707720385&hl=en&oi=scholarr

PHYS 699-Multiscale simulations of protein aggregation

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2008

https://scholar.google.com/scholar?cluster=5338687813066317676&hl=en&oi=scholarr

2007

The structure of the Alzheimer amyloid β 10-35 peptide probed through replica-exchange molecular dynamics simulations in explicit solvent

Authors: Andrij Baumketner and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2007

https://www.sciencedirect.com/science/article/pii/S0022283606015440

Self-assembly of β-sheet forming peptides into chiral fibrillar aggregates

Authors: Giovanni Bellesia and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2007

https://pubs.aip.org/aip/jcp/article/126/24/245104/296036

New insights into the mechanism of Alzheimer amyloid-β fibrillogenesis inhibition by N-methylated peptides

Authors: Patricia Soto and Mary A Griffin and Joan-Emma Shea

Journal: Biophysical Journal

Year: 2007

https://www.cell.com/AJHG/fulltext/S0006-3495(07)71556-4

Stability of a protein tethered to a surface

Authors: Miriam Friedel and Andrij Baumketner and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2007

https://pubs.aip.org/aip/jcp/article/126/9/095101/925610

Probing the structural hierarchy and energy landscape of an RNA T-loop hairpin

Authors: Zhuoyun Zhuang and Luc Jaeger and Joan-Emma Shea

Journal: Nucleic Acids Research

Year: 2007

https://academic.oup.com/nar/article-abstract/35/20/6995/2400704

Folding of the 25 residue Aβ (12− 36) peptide in TFE/water: temperature-dependent transition from a funneled free-energy landscape to a rugged one

Authors: Narutoshi Kamiya and Daisuke Mitomo and Joan-Emma Shea and Junichi Higo

Journal: The Journal of Physical Chemistry B

Year: 2007

https://pubs.acs.org/doi/abs/10.1021/jp067075v

Simulations of peptide inhibitors of Amyloid-beta aggregation

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 2007

https://scholar.google.com/scholar?cluster=12597977037874148936&hl=en&oi=scholarr

2006

Amyloid β‐protein monomer structure: A computational and experimental study

Authors: Andrij Baumketner and Summer L Bernstein and Thomas Wyttenbach and Gal Bitan and David B Teplow and Michael T Bowers and Joan‐Emma Shea

Journal: Protein Science

Year: 2006

https://onlinelibrary.wiley.com/doi/abs/10.1110/ps.051762406

Elucidating amyloid β-protein folding and assembly: a multidisciplinary approach

Authors: David B Teplow and Noel D Lazo and Gal Bitan and Summer Bernstein and Thomas Wyttenbach and Michael T Bowers and Andrij Baumketner and Joan-Emma Shea and Brigita Urbanc and Luis Cruz and Jose Borreguero and H Eugene Stanley

Journal: Unknown journal

Year: 2006

https://pubs.acs.org/doi/abs/10.1021/ar050063s

Effects of solvent on the structure of the Alzheimer amyloid-β (25–35) peptide

Authors: Guanghong Wei and Joan-Emma Shea

Journal: Biophysical journal

Year: 2006

https://www.cell.com/AJHG/fulltext/S0006-3495(06)71878-1

Structure of the 21–30 fragment of amyloid β‐protein

Authors: Andrij Baumketner and Summer L Bernstein and Thomas Wyttenbach and Noel D Lazo and David B Teplow and Michael T Bowers and Joan‐Emma Shea

Journal: Protein Science

Year: 2006

https://onlinelibrary.wiley.com/doi/abs/10.1110/ps.062076806

Effects of surface tethering on protein folding mechanisms

Authors: Miriam Friedel and Andrij Baumketner and Joan-Emma Shea

Journal: Proceedings of the National Academy of Sciences

Year: 2006

https://www.pnas.org/doi/abs/10.1073/pnas.0601210103

Folding landscapes of the Alzheimer amyloid-β (12-28) peptide

Authors: Andrij Baumketner and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2006

https://www.sciencedirect.com/science/article/pii/S0022283606009028

Folding on the chaperone: yield enhancement through loose binding

Authors: AI Jewett and J-E Shea

Journal: Journal of molecular biology

Year: 2006

https://www.sciencedirect.com/science/article/pii/S0022283606010680

Aggregation of polyalanine in a hydrophobic environment

Authors: Patricia Soto and Andrij Baumketner and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2006

https://pubs.aip.org/aip/jcp/article/124/13/134904/186292

The physics of the interactions governing folding and association of proteins

Authors: Weihua Guo and JOAN‐EMMA SHEA and R Stephen Berry

Journal: Unknown journal

Year: 2006

https://nyaspubs.onlinelibrary.wiley.com/doi/abs/10.1196/annals.1363.025

The thermodynamics of folding of a β hairpin peptide probed through replica exchange molecular dynamics simulations

Authors: Andrij Baumketner and Joan-Emma Shea

Journal: Theoretical Chemistry Accounts

Year: 2006

https://link.springer.com/article/10.1007/s00214-005-0041-9

Simulations of protein folding

Authors: Joan‐Emma Shea and Miriam R Friedel and Andrij Baumketner

Journal: Unknown journal

Year: 2006

https://onlinelibrary.wiley.com/doi/abs/10.1002/0471780367.ch3

Non-covalent complexes of biological interest: Nucleotide-drug interactions and peptide/protein self assembly

Authors: Michael T Bowers and Summer L Bernstein and Erin Shammel Baker and Thomas Wyttenbach and Joan-Emma Shea and David B Teplow

Journal: Unknown journal

Year: 2006

https://scholar.google.com/scholar?cluster=11088133045537407607&hl=en&oi=scholarr

Structure of Alzheimer's 10-35 β peptide from replica-exchange molecular dynamics simulations in explicit water

Authors: Andriy Baumketner and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2006

https://ui.adsabs.harvard.edu/abs/2006APS..MARN10005B/abstract

2005

Amyloid β-Protein: Monomer Structure and Early Aggregation States of Aβ42 and Its Pro19 Alloform

Authors: Summer L Bernstein and Thomas Wyttenbach and Andrij Baumketner and Joan-Emma Shea and Gal Bitan and David B Teplow and Michael T Bowers

Journal: Journal of the American Chemical Society

Year: 2005

https://pubs.acs.org/doi/abs/10.1021/ja044531p

Reconstruction of the src-SH3 protein domain transition state ensemble using multiscale molecular dynamics simulations

Authors: Feng Ding and Weihua Guo and Nikolay V Dokholyan and Eugene I Shakhnovich and Joan-Emma Shea

Journal: Journal of molecular biology

Year: 2005

https://www.sciencedirect.com/science/article/pii/S0022283605005486

Free energy landscapes for amyloidogenic tetrapeptides dimerization

Authors: A Baumketner and J-E Shea

Journal: Biophysical journal

Year: 2005

https://www.cell.com/fulltext/S0006-3495(05)72797-1

The influence of different treatments of electrostatic interactions on the thermodynamics of folding of peptides

Authors: Andrij Baumketner and Joan-Emma Shea

Journal: The Journal of Physical Chemistry B

Year: 2005

https://pubs.acs.org/doi/abs/10.1021/jp051325a

Effects of frustration, confinement, and surface interactions on the dimerization of an off-lattice β-barrel protein

Authors: Mary A Griffin and Miriam Friedel and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2005

https://pubs.aip.org/aip/jcp/article/123/17/174707/917445

Molecular mechanism of inhibitors to prevent amyloid fibril growth as monitored by molecular dynamics simulations. Case study: Molecular interaction between N-methylated peptides (A beta 16-20m) and Alzheimer's beta-amyloid fibrils (A beta 16-22).

Authors: P Soto and JE Shea

Journal: Unknown journal

Year: 2005

https://scholar.google.com/scholar?cluster=15001863119808559802&hl=en&oi=scholarr

2004

Accelerated folding in the weak hydrophobic environment of a chaperonin cavity: creation of an alternate fast folding pathway

Authors: AI Jewett and A Baumketner and J-E Shea

Journal: Proceedings of the National Academy of Sciences

Year: 2004

https://www.pnas.org/doi/abs/10.1073/pnas.0400720101

Self-assembly of peptides into a β-barrel motif

Authors: Miriam Friedel and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2004

https://pubs.aip.org/aip/jcp/article-abstract/120/12/5809/148621

Temperature dependence of the free energy landscape of the src‐SH3 protein domain

Authors: Weihua Guo and Sotiria Lampoudi and Joan‐Emma Shea

Journal: Proteins: Structure, Function, and Bioinformatics

Year: 2004

https://onlinelibrary.wiley.com/doi/abs/10.1002/prot.20053

Improved theoretical description of protein folding kinetics from rotations in the phase space of relevant order parameters

Authors: A Baumketner and J-E Shea and Y Hiwatari

Journal: The Journal of chemical physics

Year: 2004

https://pubs.aip.org/aip/jcp/article-abstract/121/2/1114/531681

Collagen matrices and composite structures.

Authors: GJ Maffia and A Lastowka and JE Shea

Journal: Unknown journal

Year: 2004

https://scholar.google.com/scholar?cluster=18306831814571798468&hl=en&oi=scholarr

Mass transfer method for the determination of the surface area of milled collagen using decorin.

Authors: JE Shea and EM Brown and GJ Maffia and MA Seltzer-Johnson

Journal: Unknown journal

Year: 2004

https://scholar.google.com/scholar?cluster=15720534863130745723&hl=en&oi=scholarr

Acceleration through passive destabilization: protein folding in a weak hydrophobic environment

Authors: Andrew Jewett and Andrij Baumketner and Joan-Emma Shea

Journal: APS March Meeting Abstracts

Year: 2004

https://ui.adsabs.harvard.edu/abs/2004APS..MAR.R1206J/abstract

Effects of frustration on the kinetics of helix formation in alanine polypeptides

Authors: A Baumketner and J-E Shea

Journal: Condensed Matter Physics

Year: 2004

http://dspace.nbuv.gov.ua/handle/123456789/118965

2003

Effects of confinement in chaperonin assisted protein folding: rate enhancement by decreasing the roughness of the folding energy landscape

Authors: A Baumketner and A Jewett and JE Shea

Journal: Journal of molecular biology

Year: 2003

https://www.sciencedirect.com/science/article/pii/S002228360300929X

Effects of confinement and crowding on the thermodynamics and kinetics of folding of a minimalist β-barrel protein

Authors: Miriam Friedel and Daniel J Sheeler and Joan-Emma Shea

Journal: The Journal of chemical physics

Year: 2003

https://pubs.aip.org/aip/jcp/article-abstract/118/17/8106/185476

Posttransition state desolvation of the hydrophobic core of the src-SH3 protein domain

Authors: Weihua Guo and Sotiria Lampoudi and Joan-Emma Shea

Journal: Biophysical journal

Year: 2003

https://www.cell.com/biophysj/fulltext/S0006-3495(03)74454-3

Glass transition in an off-lattice protein model studied by molecular dynamics simulations

Authors: A Baumketner and J-E Shea and Yasuaki Hiwatari

Journal: Physical Review E

Year: 2003

https://journals.aps.org/pre/abstract/10.1103/PhysRevE.67.011912

Kinetics of the coil-to-helix transition on a rough energy landscape

Authors: A Baumketner and J-E Shea

Journal: Physical Review E

Year: 2003

https://journals.aps.org/pre/abstract/10.1103/PhysRevE.68.051901

Effects of confinement in chaperonin-assisted protein folding: Rate enhancement through smoothing of the folding energy landscape.

Authors: A Baumketner and A Jewett and JE Shea

Journal: Unknown journal

Year: 2003

https://scholar.google.com/scholar?cluster=16345060352753518455&hl=en&oi=scholarr

Probing the free energy landscape of protein folding and peptide aggregation.

Authors: JE Shea and WH Guo and S Lampoudi

Journal: Unknown journal

Year: 2003

https://scholar.google.com/scholar?cluster=9575938437464431842&hl=en&oi=scholarr

2002

Probing the folding free energy landscape of the src-SH3 protein domain

Authors: Joan-Emma Shea and José N Onuchic and Charles L Brooks III

Journal: Proceedings of the National Academy of Sciences

Year: 2002

https://www.pnas.org/doi/abs/10.1073/pnas.242293099

2001

FROM FOLDING THEORIES TO FOLDING PROTEINS: A Review and Assessment of Simulation Studies of Protein Folding and Unfolding

Authors: Joan-Emma Shea and Charles L Brooks III

Journal: Unknown journal

Year: 2001

https://www.annualreviews.org/content/journals/10.1146/annurev.physchem.52.1.499

Molecular dynamics study of the mechanism and thermodynamics of folding of the src-SH3 protein.

Authors: JE Shea and JN Onuchic and CL Brooks

Journal: Unknown journal

Year: 2001

https://scholar.google.com/scholar?cluster=2699126594501968588&hl=en&oi=scholarr

2000

Energetic frustration and the nature of the transition state in protein folding

Authors: Joan-Emma Shea and José N Onuchic and Charles L Brooks III

Journal: The Journal of Chemical Physics

Year: 2000

https://pubs.aip.org/aip/jcp/article-abstract/113/17/7663/3167538

1999

Exploring the origins of topological frustration: design of a minimally frustrated model of fragment B of protein A

Authors: Joan-Emma Shea and José N Onuchic and Charles L Brooks III

Journal: Proceedings of the National Academy of Sciences

Year: 1999

https://www.pnas.org/doi/abs/10.1073/pnas.96.22.12512

1998

Exploring the space of protein folding Hamiltonians: The balance of forces in a minimalist β-barrel model

Authors: Joan-Emma Shea and Yigal D Nochomovitz and Zhuyan Guo and Charles L Brooks III

Journal: The Journal of chemical physics

Year: 1998

https://pubs.aip.org/aip/jcp/article-abstract/109/7/2895/183066

Fokker–Planck and non-linear hydrodynamic equations of an inelastic system of several Brownian particles in a non-equilibrium bath

Authors: Joan-Emma Shea and Irwin Oppenheim

Journal: Physica A: Statistical Mechanics and its Applications

Year: 1998

https://www.sciencedirect.com/science/article/pii/S0378437197005360

1997

Fokker-Planck equation and non-linear hydrodynamic equations of a system of several Brownian particles in a non-equilibrium bath

Authors: Joan-Emma Shea and Irwin Oppenheim

Journal: Physica A: Statistical Mechanics and its Applications

Year: 1997

https://www.sciencedirect.com/science/article/pii/S037843719700407X

Brownian motion in a non-equilibrium bath

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: 1997

https://dspace.mit.edu/bitstream/handle/1721.1/42646/37554332-MIT.pdf?sequence=2&isAllowed=y

1996

Fokker− Planck Equation and Langevin Equation for One Brownian Particle in a Nonequilibrium Bath

Authors: Joan-Emma Shea and Irwin Oppenheim

Journal: The Journal of Physical Chemistry

Year: 1996

https://pubs.acs.org/doi/abs/10.1021/jp961605d

Unknown

FACTORS AFFECTING THE STABILITY AND PROPENSITY TO AGGREGATE OF AN OFF-LATTICE β-BARREL PROTEIN

Authors: Mary A Griffin and Joan-Emma Shea and Miriam Friedel

Journal: Darius Abramavicius

Year: Unknown

https://citeseerx.ist.psu.edu/document?repid=rep1&type=pdf&doi=958cc169380a9507c555f8388f4813a03b73807e#page=23

Elucidating Amyloid-Protein Folding and Assembly: A Multidisciplinary Approach

Authors: DAVID B TEPLOW and NOEL D LAZO and GAL BITAN and SUMMER BERNSTEIN and THOMAS WYTTENBACH and MICHAEL T BOWERS and ANDRIJ BAUMKETNER and JOAN-EMMA SHEA and BRIGITA URBANC and LUIS CRUZ and JOSE BORREGUERO and H EUGENE STANLEY

Journal: Unknown journal

Year: Unknown

https://scholar.google.com/scholar?cluster=7668655314036278859&hl=en&oi=scholarr

Call for Papers: Hot Electrons in Catalysis

Authors: Joan-Emma Shea and T Daniel Crawford and Martin Zanni and Gregory Hartland

Journal: Unknown journal

Year: Unknown

https://scholar.google.com/scholar?cluster=9592572329742763739&hl=en&oi=scholarr

SUPPPORTING INFORMATION

Authors: Natália EC de Almeida and Thanh D Do and Michael Tro and Nichole E LaPointe and Stuart C Feinstein and Joan-Emma Shea and Michael T Bowers

Journal: Unknown journal

Year: Unknown

http://pstorage-acs-6854636.s3.amazonaws.com/3710044/cn5b00280_si_001.pdf

Supplemental Information for Defining the Molecular Basis of Amyloid Inhibitors: Human Islet Amyloid Polypeptide-Insulin Interactions by Anna C. Susa, Chun Wu, Summer L. Bernstein

Authors: Nicholas F Dupuis and Hui Wang and Daniel P Raleigh and Joan-Emma Shea and Michael T Bowers

Journal: Unknown journal

Year: Unknown

https://scholar.google.com/scholar?cluster=17619895683242275254&hl=en&oi=scholarr

A kMC-MD method with generalized moves for the simulation of folding of α-helical and β-stranded peptides. Supplemental information

Authors: Emanuel K Peter and Igor V Pivkin and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.researchgate.net/profile/Emanuel-Peter-3/publication/275015276_supplement_v5/links/552e18a10cf21acb09219ad3/supplement-v5.pdf

Heightened Cold-Denaturation of Proteins at the Ice-Water Interface Supporting Information for Publication

Authors: Andrea Arsiccio and James McCarty and Roberto Pisano and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.academia.edu/download/83299890/ja9b13454_si_001.pdf

A hybrid MD-KMC algorithm for folding proteins in explicit solvent-Supplementary information

Authors: Emanuel Karl Peter and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.researchgate.net/profile/Emanuel-Peter-3/publication/260166933_supplementary_info-v2/links/0f31752fdc2a6b69e9000000/supplementary-info-v2.pdf

A canonical replica exchange molecular dynamics implementation with normal pressure in each replica. Supplementary Information.

Authors: Emanuel K Peter and Igor V Pivkin and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.researchgate.net/profile/Emanuel-Peter-3/publication/305683778_supp_mat_v10/links/57999b6b08aed51475e89466/supp-mat-v10.pdf

Atomistic simulations of dimer formation in amyloidogenic tetrapeptides

Authors: A Baumketner and JE Shea

Journal: Unknown journal

Year: Unknown

https://scholar.google.com/scholar?cluster=5274497041733524563&hl=en&oi=scholarr

An adaptive bias-hybrid MD/kMC algorithm for protein folding and aggregation-Supplementary information.

Authors: Emanuel K Peter and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.researchgate.net/profile/Emanuel-Peter-3/publication/317619766_revision_supplement_v10/data/5943e29fa6fdccb93ab5a321/revision-supplement-v10.pdf

Andrusyk A. Ya. see Levit-skii RR No. 1 (37), 111. Antonov VN, Shpak AP, Yaresko AN Electronic structure of mixed valent systems. No. 2 (38), 211.

Authors: JP Badiali and A Baumketner and J-E Ef Shea and M Benhamou and N Ghaouar and M Benhamou and M Benmouna and M Bonitz and Dufty JW Quantum and T Bryk and JM Caillol and A Chaussé and SV Datsko and NV Davydov and VA Davydov and NV Davydov and VG Morozov and MN Stolyarov and T Yamaguchi and T Domanski and M Krawiec and M Druchok and M Holovko and JW Dufty and Ebeling W Nonlinear Brownian

Journal: Unknown journal

Year: Unknown

https://icmp.lviv.ua/journal/zbirnyk.40/017/art17.pdf

Sunday, February 21, 2010 5a

Authors: Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://core.ac.uk/download/pdf/81130645.pdf

Energetics of Infinite Homopolypeptide Chains

Authors: Evgeni Penev and Joel Ireta and Joan-Emma Shea

Journal: Unknown journal

Year: Unknown

https://www.researchgate.net/profile/Evgeni-Penev/publication/278784210_Energetics_of_Infinite_Homopolypeptide_Chains_A_New_Look_at_Commonly_Used_Force_Fields/links/55859c6c08ae7bc2f44be0e2/Energetics-of-Infinite-Homopolypeptide-Chains-A-New-Look-at-Commonly-Used-Force-Fields.pdf

Joan-Emma Shea - Google Scholar

2025

Context Dependency of Hydrophobicity in Intrinsically Disordered Proteins: Insights from a New Dewetting Free Energy-Based Hydrophobicity Scale

A Review of 2024 at The Journal of Physical Chemistry

2024

Precision proteoform design for 4R tau isoform selective templated aggregation

Spontaneous Transition of Spherical Coacervate to Vesicle‐Like Compartment

Bridge-rich and loop-less hydrogel networks through suppressed micellization of multiblock polyelectrolytes

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Insights into conformational ensembles of compositionally identical disordered peptidomimetics

L'urbanisation et la gouvernance du littoral: l'illustration de l'obsolescence d'un modèle d'aménagement: politiques et croissances urbaines du littoral occitan, 60 ans après la mission" racine"

50 and 100 Years Ago in The Journal of Physical Chemistry─2024 Edition

2023: A Year in Review

2023

Competition between β-sheet and coacervate domains yields diverse morphologies in mixtures of oppositely charged homochiral polypeptides

Thermodynamic modeling and experimental data reveal that sugars stabilize proteins according to an excluded volume mechanism

Tau P301L mutation promotes core 4R tauopathy fibril fold through near-surface water structuring and conformational rearrangement

A Small Tau Fragment Specifically Templates Four Repeat Tau Aggregates Through Multiple Generations.

Discovering pathways through ribozyme fitness landscapes using information theoretic quantification of epistasis

Effect of Cosolutes on the Aggregation of a Tau Fragment: A Combined Experimental and Simulation Approach

Early-Career and Emerging Researchers in Physical Chemistry Volume 2

Mechanical Behavior of Octopus Egg Tethers Composed of Topologically Constrained, Tandemly Repeated EGF Domains

50 and 100 Years Ago in The Journal of Physical Chemistry 2023

A Review of 2022 and a Look at 2023

2022

Hydrophobicity of arginine leads to reentrant liquid-liquid phase separation behaviors of arginine-rich proteins

Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions

Tachykinin neuropeptides and amyloid β (25–35) assembly: Friend or foe?

A Transfer Free Energy Based Implicit Solvent Model for Protein Simulations in Solvent Mixtures: Urea-Induced Denaturation as a Case Study

Field-Theoretic Simulation Method to Study the Liquid–Liquid Phase Separation of Polymers

A new transfer free energy based implicit solvation model for the description of disordered and folded proteins

Early-Career and Emerging Researchers in Physical Chemistry Volume 2─ Call for Papers

50 and 100 Years Ago in The Journal of Physical Chemistry

A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry

The Journal of Physical Chemistry: Looking Back on Our 125th Anniversary and Looking Ahead to 2022

2021

Amyloid oligomers: A joint experimental/computational perspective on Alzheimer’s disease, Parkinson’s disease, type II diabetes, and amyotrophic lateral sclerosis

Moltemplate: A tool for coarse-grained modeling of complex biological matter and soft condensed matter physics

Physics-based computational and theoretical approaches to intrinsically disordered proteins

Liquid–liquid phase separation of Tau by self and complex coacervation

Pressure unfolding of proteins: New insights into the role of bound water

Catalytic cross talk between key peptide fragments that couple Alzheimer’s disease with amyotrophic lateral sclerosis

Molecular context of dopa influences adhesion of mussel-inspired peptides

Force field parameterization for the description of the interactions between hydroxypropyl-β-cyclodextrin and proteins

Protein cold denaturation in implicit solvent simulations: A transfer free energy approach

CORE-MD II: A fast, adaptive, and accurate enhanced sampling method

Evolving Sections of The Journal of Physical Chemistry to Reflect an Ever-Changing Field

Celebrating the 125th Anniversary of The Journal of Physical Chemistry

2020

Dehydration entropy drives liquid-liquid phase separation by molecular crowding

The proline-rich domain promotes Tau liquid–liquid phase separation in cells

Heightened cold-denaturation of proteins at the ice–water interface

Protein stability in TMAO and mixed urea–TMAO solutions

Confronting racism in chemistry journals

Dueling backbones: comparing peptoid and peptide analogues of a mussel adhesive protein

Terminal capping of an amyloidogenic tau fragment modulates its fibrillation propensity

ADD force field for sugars and polyols: Predicting the additivity of protein–osmolyte interaction

Latent models of molecular dynamics data: Automatic order parameter generation for peptide fibrillization

CORE-MD, a path correlated molecular dynamics simulation method

Update to Our Reader, Reviewer, and Author Communities—April 2020

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B

Liquid-Liquid Phase Separation of Intrinsically Disordered Peptides (Invited Speaker)

Confronting Racism in Chemistry Journals Comment

Editorial confronting racism in chemistry journals

Non-additive effects of denaturing and protective cosolvents on protein stability

A New Editor-in-Chief for The Journal of Physical Chemistry

2019

Complete phase diagram for liquid–liquid phase separation of intrinsically disordered proteins

Narrow equilibrium window for complex coacervation of tau and RNA under cellular conditions

Molecular design of self-coacervation phenomena in block polyampholytes

Small ion effects on self-coacervation phenomena in block polyampholytes

Distinct and nonadditive effects of urea and guanidinium chloride on peptide solvation

The mitochondrial peptide humanin targets but does not denature amyloid oligomers in type II diabetes

The classifying autoencoder: gaining insight into amyloid assembly of peptides and proteins

The JPC Periodic Table

Young Scientists Virtual Special Issue

Aggregation and coacervation of the tau peptide

Terminal Capping of Amyloidogenic Tau Fragments Modulates their Fibrillation Propensity

Self-Assembly of the Tau Protein: Fibril Formation and Complex Coacervation

Editorial for January 2019 for JPC A/B/C