Highly accurate electronic states dynamics for mechanism analysis of electron and proton transfers in proteins
| Project/Area Number |
21655007
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Single-year Grants |
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| Research Field |
Physical chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
AOKI Yuriko 九州大学, 大学院・総合理工学研究院, 教授 (10211690)
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| Co-Investigator(Renkei-kenkyūsha) |
GU Feng Long 華南師範大学, 化学 & 環境学院, 教授 (80404036)
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| Research Collaborator |
REN Yanliang 華中師範大学, 化学院, 助教
KORCHOWIEC Jacek Jagiellonian大学, 化学部, 准教授
MAKOWSKI Marcin Jagiellonian大学, 化学部, 助教
KIRTMAN Bernard California大学サンタバーバラ校, 化学生物学部, 教授
IMAMURA Akira 広島大学, 名誉教授 (70076991)
WAN Jian 華中師範大学, 農薬化学生物学教育部重点実験室, 教授
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| Project Period (FY) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥3,370,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥270,000)
Fiscal Year 2011: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2010: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,300,000)
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| Keywords | タンパク質 / プロトンポンプ / 電子状態 / 量子化学 / 励起状態 / 大規模生体高分子 / 電子状態動力学法 / 局所構造最適化 / 局所電子相関効果 / 局所振動解析 |
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| Research Abstract |
Molecular dynamics simulation was successfully incorporated into highly accurate elongation method by using only the active electronic states localized in the reaction area of a targeted polymer. This local ab initio molecular dynamics treatment makes it possible to perform efficient structure optimization only with active Region Localized Molecular Orbitals(RLMOs) with local vibrational analysis and was applied to several model proteins.
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Report
(4 results)
Research Products
(86 results)
