Environment-dependent force fields for complex biological systems based on very large-scale first-principles calculations
| Project/Area Number |
26610120
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | National Institute for Materials Science |
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Principal Investigator |
Miyazaki Tsuyoshi 国立研究開発法人物質・材料研究機構, 理論計算科学ユニット, グループリーダー (50354147)
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| Co-Investigator(Renkei-kenkyūsha) |
SHINODA Wataru 名古屋大学, 大学院工学研究科, 准教授 (70357193)
OTSUKA Takao 理化学研究所, 生命システム研究センター, 研究員 (30465968)
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| Project Period (FY) |
2014-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2015: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2014: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
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| Keywords | 大規模第一原理計算 / プログラム開発 / 第一原理分子動力学 / 生物物理 / 計算物理 / 計算手法、プログラム開発 / イオンチャネル |
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| Outline of Final Research Achievements |
In this research project, using a large-scale first-principles calculation code we have been developing, we have succeeded to employ the self-consistent first-principles calculations for several snapshot structures of a complex biological system, an ion channel gramicidin A system embedded in lipid bilayers sandwiched by bulk water regions. By comparing the results with those by classical force fields, which are used in most theoretical studies of biological systems, we have clarified the accuracy and the problems of the classical force fields. We also developed a calculation method, which enables us to realize the molecular dynamics of complex biological systems containing several tens of thousands of atoms, based on the accurate first-principles calculations.
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Report
(3 results)
Research Products
(16 results)
