Chemical Reactions in Biological Systems Studied by Hybrid QM/MM Simulations

DOI Web Site Web Site 24 References Open Access
  • HAYASHI Shigehiko
    Department of Chemistry, Graduate School of Science, Kyoto University / PRESTO, Japan Science and Technology Agency

Bibliographic Information

Other Title
  • ハイブリッドＱＭ／ＭＭ分子シミュレーションによる生体内化学反応と機能の研究
  • ハイブリッド QM MM ブンシ シミュレーション ニ ヨル セイタイナイ カガク ハンノウ ト キノウ ノ ケンキュウ

Search this article

Description

Chemical reactions play important roles in biological functions. In order to elucidate molecular mechanism of the chemical reactions in biosystems, so-called hybrid quantum mechanical/molecular mechanical (QM/MM) methods have been developed and applied to many biochemical reactions recently. The methods permit one to calculate electronic states of reaction substrate molecules in protein binding pockets by taking into account molecular interactions with the surrounding protein environment. In this review, we survey our QM/MM studies for chemical reactions in rhodopsin photoreceptor proteins and F1-ATP synthase along with a brief introduction of the methodology.<br>

Journal

  • Seibutsu Butsuri

    Seibutsu Butsuri 46 (2), 76-81, 2006

    The Biophysical Society of Japan General Incorporated Association

References(24)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top