Fragment molecular orbital method: Use of approximate electrostatic potential

Tatsuya Nakano, Tsuguchika Kaminuma, Toshiyuki Sato, Kaori Fukuzawa, Yutaka Akiyama, Masami Uebayasi, Kazuo Kitaura

Research output: Contribution to journalArticlepeer-review

328 Citations (Scopus)

Abstract

Recently, we have proposed the fragment molecular orbital (FMO) method; an approximate MO method for calculating large molecules such as proteins. The method has been shown to reproduce ab initio total energies and geometries of molecules in good accuracy. The most time consuming part in the method, the calculations of environmental electrostatic potentials, were speeded up by employing the Mulliken approximation for two-electron integrals and a fractional point charge approximation. Numerical calculations on several polypeptides revealed that the approximations brought no significant loss of accuracy in the total energy of molecules and were of practical use.

Original languageEnglish
Pages (from-to)475-480
Number of pages6
JournalChemical Physics Letters
Volume351
Issue number5-6
DOIs
Publication statusPublished - 2002 Jan 17
Externally publishedYes

ASJC Scopus subject areas

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

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