Ontology highlight
ABSTRACT:
SUBMITTER: Lee LP
PROVIDER: S-EPMC3719162 | biostudies-literature | 2013 Jul
REPOSITORIES: biostudies-literature
Lee Louis P LP Cole Daniel J DJ Skylaris Chris-Kriton CK Jorgensen William L WL Payne Mike C MC
Journal of chemical theory and computation 20130611 7
Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical calculation of the electron density. Here, we implement the density derived electrostatic and chemical ...[more]