Quantum Mechanical Studies of Proton Affinity of Amino Acid Residues in Protein Environments

蛋白质环境中氨基酸残基质子亲和力的量子力学研究

• 批准号: 22740259
• 负责人: KATSUMASA Kamiya
• 金额: $ 2.41万
• 依托单位: Kanagawa Institute of Technology (2013)University of Tsukuba (2010-2012)
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2010
• 资助国家: 日本
• 起止时间: 2010-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22740259/
• 关键词: 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

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.

质子在生物分子中起着至关重要的作用。我们利用基于量子力学的计算机模拟研究了纳米级环境对氨基酸残基质子亲和力的影响。本研究的目的是开发蛋白质结构信息的量子力学分析。在本研究中，我们重点关注三种环境：（1）溶液中分离的氨基酸残基周围的环境，（2）在细胞色素c氧化酶中用于质子泵活性的氨基酸残基周围的环境，（3）在尼龙低聚物水解酶中用于酰胺键裂解反应的氨基酸残基周围的环境。目前基于量子力学的计算机模拟强调了生理蛋白质结构在质子亲和力方面的重要性。

项目成果

Energetics and Electronic Structures of Alkanes and Polyethylene Adsorbed on Graphene

• DOI: 10.7567/jjap.52.06gd10
• 发表时间: 2013-06-01
• 期刊: JAPANESE JOURNAL OF APPLIED PHYSICS
• 影响因子: 1.5
• 作者: Kamiya, Katsumasa;Okada, Susumu
• 通讯作者: Okada, Susumu

Ab initio modeling of binary-oxide-based nanomaterials for the next generation nonvolatile memory

用于下一代非易失性存储器的二元氧化物纳米材料的从头建模

• 发表时间: 2013
• 作者: Moon Young Yang;Katsumasa Kamiya;and Kenji Shiraishi
• 通讯作者: and Kenji Shiraishi

Theoretical Design of Desirable Stack Structure for Resistive Random Access Memories

电阻式随机存取存储器理想堆栈结构的理论设计

• DOI: 10.1149/05807.0181ecst
• 发表时间: 2013
• 期刊: ECS Transactions
• 作者: Katsumasa Kamiya;Moon Young Yang;Blanka Magyari-Kope;Masaaki Niwa;Yoshio Nishi;and Kenji Shiraishi
• 通讯作者: and Kenji Shiraishi

Energetics and Electronic Structures of Alkanes Adsorbed on Carbon Nanotubes

• DOI: 10.7567/jjap.52.04cn07
• 发表时间: 2013-04-01
• 期刊: JAPANESE JOURNAL OF APPLIED PHYSICS
• 影响因子: 1.5
• 作者: Kamiya, Katsumasa;Okada, Susumu
• 通讯作者: Okada, Susumu

Electronic structure of graphene adsorbed on HfO2 surfaces

HfO2表面吸附石墨烯的电子结构

• 发表时间: 2011
• 作者: Katsumasa Kamiya;Naoto Umezawa;Susumu Okada
• 通讯作者: Susumu Okada