Application of Fragment Molecular Orbital (FMO) Method to Nano-Bio Field

DOI Web Site Web Site 1 Citations 90 References Open Access
  • NAKANO Tatsuya
    Division of Medicinal Safety Science, National Institute of Health Sciences CREST Project, Japan Science and Technology Agency
  • MOCHIZUKI Yuji
    CREST Project, Japan Science and Technology Agency Department of Chemistry, Faculty of Science, Rikkyo University
  • AMARI Shinji
    Institute of Industrial Science, The University of Tokyo
  • KOBAYASHI Masato
    AdvanceSoft, Center for Collaborative Research, The University of Tokyo
  • FUKUZAWA Kaori
    CREST Project, Japan Science and Technology Agency Mizuho Information and Research Institute, Inc.
  • TANAKA Shigenori
    CREST Project, Japan Science and Technology Agency Graduate School of Science and Technology, Kobe University

Bibliographic Information

Other Title
  • フラグメント分子軌道法に基づいた生体巨大分子の電子状態計算の現状と今後の展望
  • フラグメント ブンシ キドウホウ ニ モトズイタ セイタイ キョダイ ブンシ ノ デンシ ジョウタイ ケイサン ノ ゲンジョウ ト コンゴ ノ テンボウ

Search this article

Description

Kitaura et al. (Chem. Phys. Lett. 312, 319-324 (1999)) have proposed an ab initio fragment molecular orbital (FMO) method by which large molecules such as proteins can be easily treated with chemical accuracy. In the ab initio FMO method, a molecule or a molecular cluster is divided into fragments, and the MO calculations on the fragments (monomers) and the fragment pairs (dimers) are performed to obtain the total energy that is expressed as a summation of the fragment energies and inter-fragment interaction energies (IFIEs). In this paper, we provide a brief description of the ab initio FMO method and demonstrate recent applications in the nano-bio field.

Journal

Citations (1)*help

See more

References(90)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top