A Novel Algorithm For Creating Density Dependent Implicit Solvent Models

Erik Allen, Massachusetts Institute of Technology

Implicit solvent simulations, i.e. those in which solvent molecules are not explicitly simulated and the solute-solute potential is modified to incorporate this solvent effect, have the potential to speed up many relevant molecular simulations, including studies of proteins and surfactants. While a pairwise potential between solute sites is simplest, the additional parameterization based on the local solute concentration has the potential to increase the accuracy of the simulations with only a marginal increase in computational cost. We describe here a method in which the radial distribution function and free energy of solvation of a system of interest are first measured in a fully explicit solvent simulation, and then reproduced across a range of densities in an implicit solvent simulation.

Abstract Author(s): Erik Allen