Development of the Drude Polarizable Force Field for Small Molecules Drude General Force Field (DGenff)

Abstract

The classical Drude oscillator polarizable force field offers an explicit treatment of induced electronic polarization presently not addressed in the commonly used additive force fields. Such an empirical approach leads to an improved and more accurate representation of electrostatic interactions in Molecular Mechanics and Molecular Dynamics (MD) simulations. The Drude Polarizable Force Field presently include topologies and parameters for biomolecules such as proteins, lipids, carbohydrates, and nucleic acids along with a limited set of small molecules. The present research is an effort to expand the existing Drude-oscillator based polarizable force field of CHARMM for general small drug like molecules – Drude General Force Field (DGenFF). A thorough development of such a force field will allow users to use polarizable force fields for drug design and other chemical fields.