京都大学 · 理学部・理学研究科

研究关键词molecular dynamics・QM/MM simulations・ATPase・kinesin・proton transfer・biomolecular modeling・metadynamics

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• Solvent effect on intramolecular long-range electron-transfer reactions between porphyrin and benzoquinone in an acetonitrile solution: Molecular dynamics calculations of reaction rate constantsJOURNAL OF PHYSICAL CHEMISTRY A,
• Proton transfer in bacteriorhodopsin: Structure, excitation, IR spectra, and potential energy surface analyses by an ab initio QM/MM methodJOURNAL OF PHYSICAL CHEMISTRY B,
• Theoretical Study on Excited States of Bacteriochlorophyll a in Solutions with Density Functional AssessmentJOURNAL OF PHYSICAL CHEMISTRY B,
• Role of hydrogen-bond network in energy storage of bacteriorhodopsin's light-driven proton pump revealed by ab initio normal-mode analysisJOURNAL OF THE AMERICAN CHEMICAL SOCIETY,

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