Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water.

ABSTRACT: Grand canonical Monte Carlo (GCMC) simulations of ionic solutions with explicit solvent models are known to be challenging. One challenge arises from the treatment of long-range electrostatics and finite-box size in Monte Carlo simulations when periodic boundary condition and Ewald summation methods are used. Another challenge is that constant excess chemical potential GCMC simulations for charged solutes suffer from inadequate insertion and deletion acceptance ratios. In this work, we address those problems by implementing an oscillating excess chemical potential GCMC algorithm with smooth particle mesh Ewald and finite-box-size corrections to treat the long-range electrostatics. The developed GCMC simulation program was combined with GROMACS to perform GCMC/MD simulations of ionic soluti

SUBMITTER: Sun D 

PROVIDER: S-EPMC6195813 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature