Molecular Dynamics First Principles Simulation of Chemical Systems
Solving the Newtonian equations of motion for biochemical molecules provides atomistic levels of visualizable insight of difficult-to-probe systems.
Peptide Aggregation Investigating the Molecular Origins of Disease
The formation of abnormal plaques from natural cellular proteins is clinically associated with disease. Our methods let us investigate this phenomena in detail.
Analysis of Biomolecules Statistical Mechanics & Machine Learning
With approaches ranging from traditional statistical mechanics to novel machine learning algorithms, we quantitatively characterize the properties of simulated biopolymers.
Documentation Simulation and Computation
Centralized documentation and references critical to work in the Shea group. Includes tutorials and reference guides for molecular dynamics tools and general computational resources available to the Shea group.