Quantum Mechanical Studies of Proton Affinity of Amino Acid Residues in Protein Environments
| Project/Area Number |
22740259
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
Mathematical physics/Fundamental condensed matter physics
|
|---|
| Research Institution | Kanagawa Institute of Technology (2013)
University of Tsukuba (2010-2012) |
|---|
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)
|
|---|
| Project Period (FY) |
2010-04-01 – 2014-03-31
|
| Project Status |
Completed (Fiscal Year 2013)
|
| Budget Amount *help |
¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
|
|---|
| 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 / 計算科学 / ナノバイオ |
|---|
| 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.
|
Report
(5 results)
Research Products
(59 results)
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
[Presentation] アミド化合物の酵素合成:高効率触媒の形成要件2011
Author(s)
小林達也, 中田悠介, 馬場剛史, 河島康之, 柴田直樹, 加藤太一郎, 武尾正弘, 樋口芳樹, 重田育照, 松井亨, 神谷克政, 根来誠司
Organizer
第63回日本生物工学会大会
Place of Presentation
東京農工大学小金井キャンパス(東京都)
Year and Date
2011-09-28
Related Report
-
[Presentation] ナイロンオリゴマー分解酵素Ny1Bの基質認識機構2011
Author(s)
西口拓紀, 中田悠介, 小林達也, 河島康之, 重田育照, 馬場剛史, 神谷克政, 武尾正弘, 加藤太一郎, 根来誠司
Organizer
第63回日本生物工学会大会
Place of Presentation
東京農工大学小金井キャンパス(東京都)
Year and Date
2011-09-28
Related Report
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
