An unknown factor in all our calculations is whether the empirical force fields that we use are appropriate in cases where folding, protein-protein interactions or even ligand binding is associated with the burial of polar surfaces originally exposed to solvent. The force fields generally used in classical simulations assume a fixed charge distribution normally tuned to an aqueous environment. For example, working together with the group of Wilfred van Gunsteren in Zurich, we have re-parameterised aspects of the GROMOS force field. As part of this work, partition constants for a wide range of amino acid analogues between water and hexane have been calculated.
This page was last updated on August the 30th, 2016.