Development of new analysis of protein dynamics as studied by MD-NSE

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K18515
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Biophysics
• Research Institution: Kyoto University
• Principal Investigator: Inoue Rintaro 京都大学, 原子炉実験所, 准教授 (80563840)
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: 中性子散乱 / 蛋白質 / ダイナミクス

Outline of Final Research Achievements

It is known that protein domain motion is highly relevant to its intrinsic function, however the experimental method and analysis has not been well-established. In order to overcome such a situation, we tried to establish the method that can describe protein domain motion properly through the combination of neutron spin echo (NSE) and MD simulation, "MD-NSE". By comparing the Q dependence of diffusion coefficient (D(Q)) derived from NSE to that calculated from the trajectory of MD simulation, experimentally observed D(Q) was described by the combination of rotational diffusion and domain motion, nicely. In addition, it was revealed that domain motion from MD simulation mainly corresponded to the opening and closing of two domains from careful analysis on MD simulation results. Finally, we succeeded to describe the protein domain dynamics by newly developed MD-NSE method.

Free Research Field

生物物理