All-atom conformational sampling of protein-protein interaction

2014 Fiscal Year Final Research Report

• Project/Area Number: 25840060
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Biophysics
• Research Institution: Yokohama City University
• Principal Investigator: MORITSUGU Kei 横浜市立大学, その他の研究科, その他 (80599506)
• Project Period (FY): 2013-04-01 – 2015-03-31
• Keywords: タンパク質相互作用 / 分子動力学シミュレーション / 全原子空間探索 / MSES法 / barnase-barstar複合体 / EIN-HPr複合体 / 常磁性緩和促進

Outline of Final Research Achievements

Protein-protein interaction is an elementary process of biological phenomena in cell such as signal transduction and transcriptional regulation. In this study, computer simulations of protein complexes were performed, allowing all-atom conformational sampling of the protein-protein interaction processes in solution to be successfully achieved. Statistical-physics-based analyses of the derived structural ensembles yielded a picture of the interaction processes at atomistic level by way of native-interaction formation and desolvation along downhill-like funnel energy landscape. The structural ensemble related to encounter complexes observed from paramagnetic relaxation enhancement experiment was also shown, demonstrating a so-called target-search process leading to the native complex formation via exchanging electrostatic interactions between a pair of protein molecules.

Free Research Field

計算生物物理