title: Study of the quasicanonical localized orbital method based on protein structures.
abstract: An initial guess is one of the most important factors in solving self-consistent field (SCF) molecular orbital calculations for large molecules. Recently, the authors reported that the quasicanonical localized orbital (QCLO) method was useful to prove the initial guess for all-electron calculations for proteins. This paper describes a new QCLO method that takes into account protein information derived from protein structures such as salt bridges and the secondary structure of the molecule. In several test calculations using typical models, the difference between the initial guess and final atomic charges was markedly decreased, and the number of SCF iterations was reduced. We suggest that the structure-based QCLO method improves the precision of the initial guess and achievement of automatic all-electron calculations for proteins.
authors.affiliation: Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan.
authors.forename: Noriko
authors.initials: N
authors.lastname: Nishino-Uemura
authors.forename: Toshiyuki
authors.initials: T
authors.lastname: Hirano
authors.forename: Fumitoshi
authors.initials: F
authors.lastname: Sato
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins