Colloquium

Modeling Protein Solvation

Goran Krilov 
Boston College
Department of Chemistry
Wednesday, September 21, 2005
Higgins 310, 4 pm

Several approaches for treating protein solvation in biomolecular simulations, including explicit solvent and implicit Generalized Born and Poisson-Boltzmann models, are reviewed. The accuracy of the models is tested by computing the full free energy landscape for the folding of a Beta-hairpin protein in water using a multicanonical molecular dynamics scheme. The implicit solvent models are found to yield free energy landscapes significantly different than the explicit solvent model. Likely causes of the discrepancy, and approaches to improving the implicit models are discussed. Finally, an approach to simulating anisotropic membrane solvation is outlined.