title: Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom.
abstract: A polarizable force field (PFF) using multiple fluctuating charges per atom, ABEEMσπ PFF, is presented in this work. The fluctuating partial charges are obtained from the electronegativity equalization principle applied to the decomposition scheme of atom-bond regions into multiple charge sites: atomic, lone-pair electron, and σ and π bond regions. These multiple partial charges per atom should better account for the polarization effect than single atomic charge in other PFFs. To evaluate the PFF, structural and energetic properties for some organic and biochemical systems, including rotational barriers; binding energies of base pairs; a base-base interaction in a B-DNA decamer; and interaction energies of ten stationary conformers of a water dimer, peptides, and bases with water molecules, have been calculated and compared with the experimental data or ab initio MP2 results. Molecular dynamics simulations using the PFF have been performed for crambin and BPTI protein systems. Better performances in modeling root-mean-square deviations of backbone bond lengths, bond angles, key dihedral angles, the coordinate root-mean-square shift of atoms, and the distribution of hydrogen bonds have been observed in comparison with other PFFs. These results indicate that the fluctuating charge force field, ABEEMσπ/MM, is accurate and reliable and can be applied to wide ranges of organic and biomolecular systems.
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Dong-Xia
authors.initials: DX
authors.lastname: Zhao
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Cui
authors.initials: C
authors.lastname: Liu
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Fang-Fang
authors.initials: FF
authors.lastname: Wang
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Chun-Yang
authors.initials: CY
authors.lastname: Yu
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Li-Dong
authors.initials: LD
authors.lastname: Gong
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Shu-Bin
authors.initials: SB
authors.lastname: Liu
authors.affiliation: Chemistry and Chemical Engineering Faculty, Liaoning Normal University, Dalian, 116029, China and Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420.
authors.forename: Zhong-Zhi
authors.initials: ZZ
authors.lastname: Yang