title: Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.
abstract: The explicit polarization (X-Pol) method has been examined using ab initio molecular orbital theory and density functional theory. The X-Pol potential was designed to provide a novel theoretical framework for developing next-generation force fields for biomolecular simulations. Importantly, the X-Pol potential is a general method, which can be employed with any level of electronic structure theory. The present study illustrates the implementation of the X-Pol method using ab initio Hartree-Fock theory and hybrid density functional theory. The computational results are illustrated by considering a set of bimolecular complexes of small organic molecules and ions with water. The computed interaction energies and hydrogen bond geometries are in good accord with CCSD(T) calculations and B3LYP/aug-cc-pVDZ optimizations.
authors.affiliation: Department of Chemistry, Digital Technology Center and Supercomputing Institute University of Minnesota, Minneapolis, Minnesota 55455-0431, USA. songx184@umn.edu
authors.forename: Lingchun
authors.initials: L
authors.lastname: Song
authors.forename: Jaebeom
authors.initials: J
authors.lastname: Han
authors.forename: Yen-lin
authors.initials: YL
authors.lastname: Lin
authors.forename: Wangshen
authors.initials: W
authors.lastname: Xie
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao
mesh_terms: D019281:Dimerization; D006860:Hydrogen Bonding; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water