Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method

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概要

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• Previously, our research group carried out molecular orbital studies of the interaction between MgATP and the myosin motor domain using the PM3 method of MOPAC97. In this study, we present recalculation results obtained using the PM6 method of MOPAC2009 and discuss the problems that may be encountered in further studies. Previous research carried out by our group in this field is introduced briefly. Furthermore, it is proposed that the increase in the distance between Pγ and the bridging O atom bound to Pβ initiates the dissociation of γ-phosphate from ATP. Our results demonstrate that semi-empirical molecular orbital methods are useful in studying the chemical reactions underlying the initial step of ATP hydrolysis in the myosin motor domain.

• 日本コンピュータ化学会の論文

著者

• Kagawa Hiroshi

  Physics Lab., Nippon Med. Sch.

• Gao Qi

  Mitsubishi Chemical Group Sci. And Technol. Res. Center Inc.

• Kikuchi Hiroto

  Physics Laboratory, Nippon Medical School

• OGIHARA Toshikiho

  Department of General Science, School of Veterinary Medicine, Azabu University

関連論文

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• 1P242 Theoretical Study of the Myosin ATPase Mechanism(8. Muscle contraction and muscle protein,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)
• Molecular Orbital Study on Dissociation of Phosphoric Acid
• A Study of the Molecular Structure of Phospholipids and the Aggregation of Liposomes Using the Molecular Orbital Method
• 1P516 Ab initio calculation of NMR chemical shifts of large molecules by FMO method(25. New methods and tools (I),Poster Session,Abstract,Meeting Program of EABS & BSJ 2006)
• 2P161 ミオシンモータードメインにおけるATP加水分解反応機構の分子軌道法研究(筋肉(筋蛋白質・収縮),第48回日本生物物理学会年会)
• Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method
• Change in Potential Distribution due to Diffusion of Electrolyte Ions : A New Method to Determine Diffusion Coefficients
• Molecular Orbital Calculations Indicate the Hydrolytic Water of ATP Hydrolysis in the MgATP-Myosin Motor Domain Complex
• 3P-062 ATP加水分解中のミオシン内残基間距離の相対変化のPDBデータを用いた研究(蛋白質-機能(反応機構,生物活性など),第47回日本生物物理学会年会)
• 1P-010 ATP加水分解におけるミオシンモータードメインの局所構造変化の相関(蛋白質・構造(1),第46回日本生物物理学会年会)
• A Study of the Molecular Structure of Phospholipids and the Aggregation of Liposomes Using the Molecular Orbital Method
• Molecular Orbital Study of the Interaction between MgATP and the Myosin Motor Domain Using the PM6 Method

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