Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.

ABSTRACT: Computer simulations of biomolecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fields, developed several decades ago, are often still preferred because of their reduced computation cost. Electrostatic interactions play a major role in biomolecular systems and are therein described by atomic point charges. In this work, we address the performance of different atomic charges to reproduce experimental hydration free energies in the FreeSolv database in combination with the GAFF force field. Atomic charges were calculated by two atoms-in-molecules approaches, Hirshfeld-I and Minim

SUBMITTER: Riquelme M 

PROVIDER: S-EPMC6195221 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature