Fragment molecular orbital method: Application to molecular dynamics simulation, 'ab initio FMO-MD'

Yuto Komeiji, Tatsuya Nakano, Kaori Fukuzawa, Yutaka Ueno, Yuichi Inadomi, Tadashi Nemoto, Masami Uebayasi, Dmitri G. Fedorov, Kazuo Kitaura

Research output: Contribution to journalArticlepeer-review

89 Citations (Scopus)

Abstract

A quantum molecular simulation method applicable to biological molecules is proposed. Ab initio fragment molecular orbital method-based molecular dynamics (FMO-MD) combines molecular dynamics simulation with the ab initio fragment molecular orbital method. Here, FMO computes the force acting on each atom's nucleus while MD computes the nuclei's time-dependent evolutions. FMO-MD successfully simulated a small polypeptide, demonstrating the method's applicability to biological molecules.

Original languageEnglish
Pages (from-to)342-347
Number of pages6
JournalChemical Physics Letters
Volume372
Issue number3-4
DOIs
Publication statusPublished - 2003 Apr 29
Externally publishedYes

ASJC Scopus subject areas

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

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