Ontology highlight
ABSTRACT:
SUBMITTER: Baker CM
PROVIDER: S-EPMC3752912 | biostudies-literature | 2013 Jun
REPOSITORIES: biostudies-literature
Journal of chemical theory and computation 20130601 6
Inclusion of electronic polarization effects is one of the key aspects in which the accuracy of current biomolecular force fields may be improved. The principal drawback of such approaches is the computational cost, which typically ranges from 3 - 10 times that of the equivalent additive model, and may be greater for more sophisticated treatments of polarization or other many-body effects. Here, we present a multiscale approach which may be used to enhance the sampling in simulations with polari ...[more]