[Published online Journal of Computer Chemistry, Japan Vol.22, 9-11, by J-STAGE]
<Title:> 光活性イエロータンパク質の光反応サイクルにおけるtrans-cis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
<Author(s):> 石田 賢亮, 西村 好史, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> 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.
<Keywords:> Photoactive yellow protein, p-Coumaric acid, Bicycle-Pedal, Hula-Twist, Quantum molecular dynamics simulation
<URL:> https://www.jstage.jst.go.jp/article/jccj/22/2/22_2023-0033/_article/-char/ja/
<Title:> 光活性イエロータンパク質の光反応サイクルにおけるtrans-cis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
<Author(s):> 石田 賢亮, 西村 好史, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<Abstract:> 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.
<Keywords:> Photoactive yellow protein, p-Coumaric acid, Bicycle-Pedal, Hula-Twist, Quantum molecular dynamics simulation
<URL:> https://www.jstage.jst.go.jp/article/jccj/22/2/22_2023-0033/_article/-char/ja/
