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Computational Studies |
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Cross Relaxation in Liquid Methanol, J. Magn. Reson. 210,
171-176 (2011). Investigation of Methanol-Peptide NOEs through MD simulations, J. Phys. Chem. B, 116 1965-1973 (2012) Nuclear Spin Relaxation in Liquid
Acetonitrile, Mol. Sim. 38, 1085-1093 (2012). Investigation of ethanol-peptide and
water-peptide interactions through intermolecular NOEs and molecular dynamics
simulations, J. Phys. Chem. B 117, 4880-4892 (2013). Development
of a molecular dynamics force field for simulations of 40%
trifluoroethanol-water, J. Phys. Chem.
B 117, submitted. A variety of MD simulations of peptides
in mixed organic-water solutions are underway. |
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