Ontology highlight
ABSTRACT:
SUBMITTER: Kratz EG
PROVIDER: S-EPMC5373107 | biostudies-literature | 2016 Jul
REPOSITORIES: biostudies-literature
Kratz Eric G EG Duke Robert E RE Cisneros G Andrés GA
Theoretical chemistry accounts 20160617 7
Taking long-range electrostatic effects into account in classical and hybrid quantum mechanics-molecular mechanics (QM/MM) simulations is necessary for an accurate description of the system under study. We have recently developed a method, termed long-range electrostatic corrections (LREC), for monopolar QM/MM calculations. Here, we present an extension of LREC for multipolar/polarizable QM/MM simulations within the LICHEM software package. Reaction barriers and QM-MM interaction energies conver ...[more]