Application of Molecular Dynamics Simulations in Molecular Property Prediction I: Density and Heat of Vaporization.

ABSTRACT: Molecular mechanical force field (FF) methods are useful in studying condensed phase properties. They are complementary to experiment and can often go beyond experiment in atomic details. Even a FF is specific for studying structures, dynamics and functions of biomolecules, it is still important for the FF to accurately reproduce the experimental liquid properties of small molecules that represent the chemical moieties of biomolecules. Otherwise, the force field may not describe the structures and energies of macromolecules in aqueous solutions properly. In this work, we have carried out a systematic study to evaluate the General AMBER Force Field (GAFF) in studying densities and heats of vaporization for a large set of organic molecules that covers the most common chemical functional grou

SUBMITTER: Wang J 

PROVIDER: S-EPMC3156483 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature