Ontology highlight
ABSTRACT:
SUBMITTER: Wang J
PROVIDER: S-EPMC3493849 | biostudies-literature | 2012 Jul
REPOSITORIES: biostudies-literature
The journal of physical chemistry. B 20120705 28
As an integrated step toward a coherent polarizable force field for biomolecular modeling, we analyzed four polarizable water models to evaluate their consistencies with the Thole polarization screening schemes utilized in our latest Amber polarizable force field. Specifically, we studied the performance of both the Thole linear and exponential schemes in these water models to assess their abilities to reproduce experimental water properties. The analysis shows that the tested water models repro ...[more]