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Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

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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A protocol that uses enhanced QM/MM method to investigate the isotopic effect on the double proton transfer process in porphycene is presented here.

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Isotopic Effect Double Proton Transfer Porphycene Enhanced QM/MM Method Chemical Reaction Pathways Deuterium Substitution Effect Heat Identification Drug Discovery Reaction Mechanism Six QM/MM Method Brine Reaction Coordinate Reaction Pathways High-level QM Method Input File Energy Calculation
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