Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand-protein interactions.

ABSTRACT: A halogen bond is a highly directional, non-covalent interaction between a halogen atom and another electronegative atom. It arises due to the formation of a small region of positive electrostatic potential opposite the covalent bond to the halogen, called the 'sigma hole.' Empirical force fields in which the electrostatic interactions are represented by atom-centered point charges cannot capture this effect because halogen atoms usually carry a negative charge and therefore interact unfavorably with other electronegative atoms. A strategy to overcome this problem is to attach a positively charged virtual particle to the halogen. In this work, we extend the additive CHARMM General Force Field (CGenFF) to include such interactions in model systems of phenyl-X, with X being Cl, Br or I inclu

SUBMITTER: Soteras Gutierrez I 

PROVIDER: S-EPMC5053860 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature