Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

Yoshio Okiyama, Hirofumi Watanabe, Kaori Fukuzawa, Tatsuya Nakano, Yuji Mochizuki, Takeshi Ishikawa, Shigenori Tanaka, Kuniyoshi Ebina

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The electrostatic potential fitting methods for the determination of atomic charges are applied to polypeptides on the basis of the fragment molecular orbital (FMO) method. We show that the charges determined in the pair-approximation stage agree with those determined from the conventional molecular orbital method within an error of 1%. Analyzing the dependency of charges on the structural variation of glycine trimer and the reproducibility of electrostatic potential on the surface of the ligand-binding pocket of estrogen receptor, we also show the applicability of the FMO method for atomic charge determination using the electrostatic potential fitting.

Original languageEnglish
Pages (from-to)329-335
Number of pages7
JournalChemical Physics Letters
Volume449
Issue number4-6
DOIs
Publication statusPublished - 2007 Dec 5
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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