Structural dynamics research on the functions of biological molecular engines

2022 Fiscal Year Final Research Report

• Project Area: Molecular Engine: Design of Autonomous Functions through Energy Conversion
• Project/Area Number: 18H05426
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Complex systems
• Research Institution: Yokohama City University
• Principal Investigator: Ikeguchi Mitsunori 横浜市立大学, 生命医科学研究科, 教授 (60261955)
• Co-Investigator(Kenkyū-buntansha): 高橋 栄夫 横浜市立大学, 生命医科学研究科, 教授 (60265717)
• Project Period (FY): 2018-06-29 – 2023-03-31
• Keywords: 分子動力学シミュレーション / NMR / 発動分子 / 構造ダイナミクス

Outline of Final Research Achievements

In this study, molecular simulations and NMR experiments were used to analyze the functions of various molecular engines. In collaboration within this group, we clarified the molecular recognition mechanism of TrkA, a biological molecular engine, and its inhibitor, TP1 peptide. In collaboration with group A01-1, molecular simulations of synthesized molecular engines such as synthesized ion channels and ionophores were performed to clarify their functional mechanisms. In collaboration with group B01-1, molecular simulations of the kinesin-microtubule system were performed to elucidate the mechanical response mechanism. In collaboration with groups A01, C01-1, the photointermediates of microbial rhodopsin during a light-activated state were identified and characterized by light-irradiated NMR spectroscopy.

Free Research Field

分子シミュレーション

Academic Significance and Societal Importance of the Research Achievements

発動分子は、ダイナミックに動きながら、エネルギー変換などの機能を果たす分子である。このような分子が自在に設計できると、超微細モーターなど多くの革新的素子の創製につながると思われる。分子シミュレーションは、そのような分子のダイナミクスをスーパーコンピュータ等で理論的に計算し、物理化学的理論面から発動分子の動的機構を明らかにしようする技術である。一方、NMRは、溶液中の分子の様子を観察できる実験手法であり、両者は相補的である。さらに、領域内の他の発動分子の研究者とも連携し、分子シミュレーション、NMRを用いて、様々な発動分子の機能発現機構の解明を行った。