The role of the encounter complexes studied by molecular simulations of the protein complex formation processes.

2014 Fiscal Year Final Research Report

• Project/Area Number: 23247027
• Research Category: Grant-in-Aid for Scientific Research (A)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Biophysics
• Research Institution: Yokohama City University
• Principal Investigator: AKINORI Kidera 横浜市立大学, 生命医科学研究科, 教授 (00186280)
• Project Period (FY): 2011-04-01 – 2015-03-31
• Keywords: タンパク質複合体 / 分子シミュレーション / 遭遇複合体 / マルチスケールモデル

Outline of Final Research Achievements

Protein-protein interactions are characterized by the extensive interaction surfaces with a number of the metastable states. The free energy landscapes of such complex interactions were investigated for the complex systems of Barnase/Barstar and EIN/HPr by the exhaustive sampling simulations of their all-atom model in explicit solvents. The simulation results revealed that the encounter complexes of the protein complex with micro molar Kd should be understood as the metastable states in broad equilibrium distributions, but not as those appeared in the kinetic process of the complex formation. Those metastable states make the functional native structure more transient, or entropically unstable.

Free Research Field

計算生命科学