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Journal / Chemistry / 強化されたQM/MM法によるポルフィセンの二重陽子転写過程における同位体効果…
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JoVE Journal Chemistry
強化されたQM/MM法によるポルフィセンの二重陽子転写過程における同位体効果
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強化されたQM/MM法によるポルフィセンの二重陽子転写過程における同位体効果

Article DOI: 10.3791/60040-v • 05:51 min • July 19th, 2019
July 19th, 2019 •
1,2, 3, 4
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 2University of Chinese Academy of Sciences, 3XtalPi Inc. (Shenzhen Jingtai Technology Co., Ltd.), 4Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology

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強化されたQM/MM法を用いて、ポルフィセンにおける二重陽子転写プロセスに対する同位体効果を調べたプロトコルを紹介する。

Tags

化学、問題149、同位体効果、二重陽子転写、強化サンプリング、QM/MM、選択的統合焼戻しサンプリング、自由エネルギー計算
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