Excited states of bio-molecules and their dynamics : Electronic-structure theoretical approach

2008 Fiscal Year Final Research Report

• Project/Area Number: 18770130
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Biophysics
• Research Institution: Kyoto University
• Principal Investigator: HASEGAWA Jun-ya Kyoto University, 大学院工学研究科, 講師 (30322168)
• Project Period (FY): 2006 – 2008
• Keywords: 光生物学 / 励起状態理論

Research Abstract

電子励起した生体分子がどのような挙動を示すかを研究するために、励起状態のポテンシャルエネルギー面を計算する方法を整備した。巨大な蛋白質-色素複合体を計算するために、量子-古典ハイブリッド法であるQM/MM 法のプログラムを開発した。その応用として、レチナール蛋白質、ホタルルシフェラーゼなどの励起状態を計算した。その結果、ヒト色覚で見られるレチナールのスペクトル制御メカニズムやホタルの黄緑色発光の起源などを明らかにし、人工的な発光色チュ-ニングの提案などを行った。また、ヘムにおける酸素分子吸着過程を明らかにした。

Research Products

• [Journal Article] Origin of color tuning in human red, green, and blue cone visual pigments : SAC-CI and QM/MM study (2008)
  • Author(s): K. Fujimoto, J. Hasegawa, and H. Nakatsuji
  • Journal Title: Chem. Phys. Letters 462 (4-6) Pages: 318-320
• [Journal Article] Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence : Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI method (2007)
  • Author(s): N. Nakatani, J. Hasegawa, and H. Nakatsuji, J
  • Journal Title: Am. Chem. Soc 129 Pages: 8756-8765
• [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method : Effect of Protein-environment and Mutation (2007)
  • Author(s): J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji
  • Journal Title: J. Comp. Chem 28 Pages: 2443-2452
• [Journal Article] On the reversible O2 birding of the Fe-porphyrin complex (2006)
  • Author(s): H. Nakashima, J. Hasegawa, and H. Nakatsuji
  • Journal Title: J. Comp. Chem 27 Pages: 426-433
• [Presentation] SAC-CI study on the primary events in photobiological processes (Invited lecture) (2008)
  • Author(s): J. Hasegawa
  • Organizer: 第88回日本化学会春季年会アジア国際シンポジウム
  • Place of Presentation: 立教大学
  • Year and Date: 2008-03-28
• [Presentation] Exploring Photobiology with the SAC-CI method (2007)
  • Author(s): J. Hasegawa
  • Organizer: Molecular Response to Electronic Excitation, Bad Munstereifel
  • Place of Presentation: Germany
  • Year and Date: 20070416-18
• [Presentation] SAC-CI applied to photobiology and biospectroscopy (2006)
  • Author(s): J. Hasegawa
  • Organizer: The XII-th International Congress of Quantum Chemistry, Satellite Symposium「Reactions in Solution and Biological Systems : Potential Energy Surface and Dynamics」
  • Place of Presentation: Fukui Institute for Fundamental Chemistry
  • Year and Date: 20060527-29
• [Book] Radiation Induced Molecular Phenomena in Nucleic Acid : A Comprehensive Theoretical and Experimental Analysis, (Ed., by M. Shukla and J. Leszczynsk), (Exploring Photo-Biology and Bio-Spectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method) (2008)
  • Author(s): J. Hasegawa and H. Nakatsuji
  • Total Pages: 93-123
  • Publisher: Springer