2013 Fiscal Year Final Research Report
Quantum Mechanical Studies of Proton Affinity of Amino Acid Residues in Protein Environments
| Project/Area Number |
22740259
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | Kanagawa Institute of Technology (2013)
University of Tsukuba (2010-2012) |
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Principal Investigator |
KATSUMASA Kamiya 神奈川工科大学, 基礎・教養教育センター, 准教授 (60436243)
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| Project Period (FY) |
2010-04-01 – 2014-03-31
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| Keywords | ナノ・バイオ / 蛋白質 / 計算物理学 / アミノ酸 / プロトン親和性 / 第一原理計算 / 構造・機能・電子状態 / 密度汎関数理論 |
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| Research Abstract |
Protons play crucial roles in biomolecules. We studied the effects of nanoscale environment on proton affinity of amino acid residues using computer simulations based on quantum mechanics. The purpose of this study is to develop quantum mechanical analysis of structural information of proteins.
In this study, we focused on the three environments:(1)the environment around isolated amino acid residues in solution, (2) the environment around amino acid residues working for proton pumping activity in cytochrome c oxidase, (3) the environment around amino acid residues working for amide-bond cleavage reaction in nylon-oligomer hydrolase. The present computer simulations based on quantum mechanics highlight the importance of physiological protein structures in terms of proton affinity.
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Research Products
(9 results)
