title: Polarization effects in molecular mechanical force fields.
abstract: The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.
authors.affiliation: Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92120, USA.
authors.forename: Piotr
authors.initials: P
authors.lastname: Cieplak
authors.forename: François-Yves
authors.initials: FY
authors.lastname: Dupradeau
authors.forename: Yong
authors.initials: Y
authors.lastname: Duan
authors.forename: Junmei
authors.initials: J
authors.lastname: Wang