Explicit polarization: a quantum mechanical framework for developing next generation force fields.

ABSTRACT: Conspectus Molecular mechanical force fields have been successfully used to model condensed-phase and biological systems for a half century. By means of careful parametrization, such classical force fields can be used to provide useful interpretations of experimental findings and predictions of certain properties. Yet, there is a need to further improve computational accuracy for the quantitative prediction of biomolecular interactions and to model properties that depend on the wave functions and not just the energy terms. A new strategy called explicit polarization (X-Pol) has been developed to construct the potential energy surface and wave functions for macromolecular and liquid-phase simulations on the basis of quantum mechanics rather than only using quantum mechanical results to fit

SUBMITTER: Gao J 

PROVIDER: S-EPMC4165456 | biostudies-literature | 2014 Sep

REPOSITORIES: biostudies-literature