2012 Fiscal Year Final Research Report
Development of a new method for structural modeling of protein-membrane complexes
| Project/Area Number |
23770192
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Biophysics
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| Research Institution | The Institute of Physical and Chemical Research |
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Principal Investigator |
MORI Takaharu 独立行政法人理化学研究所, 分子機能シミュレーション研究チーム, 基礎科学特別研究員 (90402445)
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| Research Collaborator |
SUGITA Yuji 独立行政法人理化学研究所, 杉田理論分子科学研究室, 主任研究員
OGUSHI Fumiko 独立行政法人理化学研究所, 杉田理論分子科学研究室, 協力研究員
FEIG Michael Michigan state university, Department of Biochemistry & Molecular Biology, Associate Professor
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| Project Period (FY) |
2011 – 2012
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| Keywords | 膜タンパク質 / 脂質二重膜 / 脂質ラフト / 分子動力学シミュレーション / 拡張アンサンブル法 / レプリカ交換法 |
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| Research Abstract |
We developed three new methods for reliable structural modeling of protein-membrane complexes: Voronoi tessellation Monte Carlo integration method, Surface-tension replica-exchange molecular dynamics method, and Method to predict the optimal orientation of membrane proteins with Generalized Born implicit membrane model. These methods are useful to perform reliable molecular dynamics simulations of membrane proteins and mixed lipid bilayer systems like lipid rafts.
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