Polarizable empirical force field for sulfur-containing compounds based on the classical Drude oscillator model.

ABSTRACT: Condensed-phase computational studies of molecules using molecular mechanics approaches require the use of force fields to describe the energetics of the systems as a function of structure. The advantage of polarizable force fields over nonpolarizable (or additive) models lies in their ability to vary their electronic distribution as a function of the environment. Toward development of a polarizable force field for biological molecules, parameters for a series of sulfur-containing molecules are presented. Parameter optimization was performed to reproduce quantum mechanical and experimental data for gas phase properties including geometries, conformational energies, vibrational spectra, and dipole moments as well as for condensed phase properties such as heats of vaporization, molecular vol

SUBMITTER: Zhu X 

PROVIDER: S-EPMC2923574 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature