title: Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
abstract: We present an alternative approach to determine "density-dependent property"-derived charges for molecules in the condensed phase. In the case of a solution, it is essential to take into consideration the electron polarization of molecules in the active site of this system. The solute and solvent molecules in this site have to be described by a quantum mechanical technique and the others are allowed to be treated by a molecular mechanical method (QM/MM scheme). For calculations based on this scheme, using the forces and interaction energy as density-dependent property our charges from interaction energy and forces (CHIEF) approach can provide the atom-centered charges on the solute atoms. These charges reproduce well the electrostatic potentials around the solvent molecules and present properly the picture of the electron density of the QM subsystem in the solution system. Thus, the CHIEF charges can be considered as the atomic charges under the conditions of the QM/MM simulation, and then enable one to analyze electrostatic interactions between atoms in the QM and MM regions. This approach would give a view of the QM nuclei and electrons different from the conventional methods.
authors.affiliation: Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan.
authors.forename: Kenta
authors.initials: K
authors.lastname: Yamada
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Koyano
authors.forename: Takuya
authors.initials: T
authors.lastname: Okamoto
authors.forename: Toshio
authors.initials: T
authors.lastname: Asada
authors.forename: Nobuaki
authors.initials: N
authors.lastname: Koga
authors.forename: Masataka
authors.initials: M
authors.lastname: Nagaoka
mesh_terms: D004583:Electrons; D000432:Methanol / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions; D055672:Static Electricity; D014867:Water / Q000737:chemistry
chemical_list: D012996:Solutions; D014867:Water; D000432:Methanol