Theoretical study on molecular mechanisms of protein functions

2015 Fiscal Year Final Research Report

• Project/Area Number: 25291034
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Biophysics
• Research Institution: Kyoto University
• Principal Investigator: Hayashi Shigehiko 京都大学, 理学(系)研究科(研究院), 教授 (70402758)
• Project Period (FY): 2013-04-01 – 2016-03-31
• Keywords: 分子シミュレーション / ハイブリッド法 / タンパク質 / 酵素反応 / シグナル伝達タンパク質 / 光受容体 / 分子モーター

Outline of Final Research Achievements

Protein functions are fulfilled by correlation among various phenomena on different spatial and temporal scales ranging from enzymatic reactions to global conformational changes of proteins. By using a novel molecular simulation approach developed recently by us, QM/MM RWFE-SCF, which is capable of describing such correlations of various phenomena on different scale, we succeeded in obtaining novel molecular mechanistic insights into enzymatic catalysis of Ras-GAP GTPase and its mutants, photoactivation process of rhodopsin visual receptor, and chemo-mechanical coupling of F1-ATPase molecular motor.

Free Research Field

生物物理学