A polarizable coarse-grained water model for coarse-grained proteins simulations

摘要

To describe solvation effects in coarse-grained molecular dynamics simulations, a numerically efficient coarse-grained water model is introduced. The solvent is represented by polarizable pseudo-particles embedding three water molecules. The particles carry induced dipoles that are made sensitive to the solute electric field, but not to each other. The solvent model is compatible with a coarse-grained proteins force field involving a reduced number of grains per residue and yields quantitative description of solvation properties, such as hydrophobic forces and electrostatic solvation free-energies. Those later quantities can be estimated 'on-the-fly' over short simulation windows.