An optimized charge penetration model for use with the AMOEBA force field.

ABSTRACT: The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distributions occurring when molecules get close to each other, known as charge penetration. In this work we present a simple, physically motivated model for including charge penetration in the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field. With a function derived from the charge distribution of a hydrogen-like atom and a limited number of parameters, our charge

SUBMITTER: Rackers JA 

PROVIDER: S-EPMC5177509 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature