Breakthrough on the high pressure biomolecule reaction with computational chemistry of the volume change

2016 Fiscal Year Final Research Report

• Project/Area Number: 25410025
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Yu Isseki 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 研究員 (90402544)
• Research Collaborator: Sugita Yuji 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 主任研究員 ; Wang Po-hung 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 特別研究員
• Project Period (FY): 2013-04-01 – 2017-03-31
• Keywords: 高圧 / 細胞環境 / 分子混雑 / 分子動力学

Outline of Final Research Achievements

This project investigates the influence of the high hydrostatic pressure on the structure and dynamics of proteins by calculating the protein volume in solution with all-atom molecular dynamics simulations. On the other hand, the cytoplasm, which is exposed to high pressure, is highly crowded with various kinds of proteins and nucleic acids. This project investigates also physicochemical characteristics of such a cellular environment and its response to high pressure. Throughout this project, the hydration volume of proteins and excluded volume effect of macromolecules in cell are understood at the molecular level. In addition, the computer programs to analyze the geometric properties of molecule are developed and parallelized in order to perform the project-related calculations on the super computer systems. These programs will be released near future.

Free Research Field

生物物理