Recently, we have been developing a series of force fields for the eventual simulation of biological systems by attempting to accurately reproduce the experimental Kirkwood-Buff (KB) integrals observed in solution mixtures. The resulting KB derived force fields (KBFF) provide quantitative data concerning solute-solute, solute-solvent and solvent-solvent distributions in solution. Here, we describe our latest results to obtain a complete balanced force field for peptides and proteins. The general approach will be outlined and simulations of a variety of peptides and proteins in aqueous solutions will be presented to demonstrate the reliability of the force field.

Development and testing of a Kirkwood Buff derived force field for peptides and proteins

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.