A Novel Algorithm for Creating Coarse-Grained, Implicit Solvent Models for the Simulation of Surfactant Systems

Erik Allen, Massachusetts Institute of Technology

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Implicit solvent simulations are those in which solvent molecules are not explicitly simulated, and the solute-solute interaction potential is modified to compensate for the implicit solvent effect. Implicit solvation offers promise to speed up many types of molecular simulations, including studies of proteins and colloids, by reducing the number of particles by 2-3 orders of magnitude. This work examines implicit solvent potentials within a more general coarse-graining framework. We describe here a method in which the radial distribution function and excess chemical potential of solute insertion are first measured in a fully explicit, all-particle simulation, and then reproduced across a range of solute particle densities in an implicit solvent simulation. The method is then used to measure the critical micelle concentration of a surfactant system in much less computational time than the corresponding explicit solvent simulation.

Abstract Author(s): Erik C. Allen, Gregory C. Rutledge