Adsorption of xenon on a protein arising from the translational motion of solvent molecules

Ryo Akiyama, Yasuhito Karino, Hokuto Obama, Ayako Yoshifuku

研究成果: Contribution to journalArticle査読

10 被引用数 (Scopus)

抄録

A simple method was used to predict binding sites and to calculate the binding free energy for a xenon atom on a protein to determine the importance of the translational motion of water molecules in molecular recognition. We examined xenon bound on myoglobin and on a fragment of ammonium transporter. Despite the simplicity of our method, the predicted binding sites and the experimental results agree very well, and the estimated values of the free energy gain are also reasonable. We discuss the van der Waals picture of molecular recognition between a protein and a small hydrophobic molecule, such as an anesthetic molecule, which gives us a simple physical justification for the idea of a "lock and key" relationship used in conventional structure-based drug design programs.

本文言語英語
ページ(範囲)3096-3101
ページ数6
ジャーナルPhysical Chemistry Chemical Physics
12
13
DOI
出版ステータス出版済み - 2010

All Science Journal Classification (ASJC) codes

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

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