title: Ab initio simulation of the effect of the potential of water on the electronic structure of arginine.
abstract: As a part of the task of constructing the equivalent potential of water in order to obtain a reliable electronic structure for a protein, the equivalent potential of water for an arginine molecule was constructed by performing first-principles, all-electron, ab initio calculations. The process consisted of three steps. First, the electronic structure of arginine was calculated using a free cluster calculation. Then, the minimum-energy geometric structure of the system Arg(+)+9H(2)O was found using free cluster calculations. Then, based on the optimized geometric structure of the Arg(+)+9H(2)O system, the electronic structure of Arg(+) in the potential of water was calculated using the SCCE method. Finally, by performing SCCE calculations, the effect of water on the electronic structure of Arg(+) was simulated with dipoles. The results show that the effect of water on the electronic structure of Arg(+) is to broaden the energy gap tenfold, and to increase the eight eigenvalues below the HOMO by about 0.0546 Ry on average. The water potential can be accurately simulated using dipoles.
authors.affiliation: Physics Department, Tongji University, Shanghai 200092, China. enjoymaself@126.com
authors.forename: Xingrong
authors.initials: X
authors.lastname: Wang
authors.forename: Haoping
authors.initials: H
authors.lastname: Zheng
mesh_terms: D001120:Arginine / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D001120:Arginine