Softness-function relationship in large molecules and molecular assemblies investigated at atomic resolution

2017 Fiscal Year Final Research Report

• Project Area: Science on Function of Soft Molecular Systems by Cooperation of Theory and Experiment
• Project/Area Number: 25104002
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Tokyo Institute of Technology (2017); The University of Tokyo (2013-2016)
• Principal Investigator: KITAO Akio 東京工業大学, 生命理工学院, 教授 (30252422)
• Project Period (FY): 2013-06-28 – 2018-03-31
• Keywords: 柔らかさ / ダイナミクス / 巨大分子 / 分子集合体 / 機能

Outline of Final Research Achievements

We have investigated softness of complex molecular systems by developing simulation methods, and applying them to investigate softness-function relationship. To investigate relationship between softness and function, we developed simulation methods, MuSTAR MD and PaCS-MD, by considering features of soft molecular systems. In collaboration with the researchers in A02, we carefully compared computational and theoretical results as seen in the study of DNA and RNA hairpin structure formation and stability. In collaboration with the researchers in A03, we predicted and designed protein structure and function as seen in the case of DNA photolyase studies.

Free Research Field

理論化学、生物物理学、計算生物学