Quantum Molecular Dynamics Simulation for <i>trans-cis</i> Photoisomerization Process in Photocycle of Photoactive Yellow Protein

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  • ISHIDA Kensuke
    Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University,3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN
  • NISHIMURA Yoshifumi
    Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN
  • NAKAI Hiromi
    Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University,3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN Waseda Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, JAPAN

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  • 光活性イエロータンパク質の光反応サイクルにおける<i>trans-cis</i>光異性化過程の量子的分子動力学シミュレーション解析

Abstract

<p>This study focused on the trans-cis photoisomerization process of p-coumaric acid (pCA) in photoactive yellow protein (PYP), which is an initial step of the photocycle. Quantum molecular dynamics simulations for the whole PYP system were performed using the divide-and-conquer density functional tight-binding method. The hydrogen bond between Glu46 and pCA was clarified to be shorter than that of the initial structure, which hinders the hula-twist isomerization process for structures after passing through the conical intersection.</p>

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