Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

ABSTRACT: Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturall

SUBMITTER: Cole DJ 

PROVIDER: S-EPMC4864407 | biostudies-literature | 2016 May

REPOSITORIES: biostudies-literature