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Chemistry
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增强QM/MM方法研究的植物双质子转移过程中的同位素效应
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JoVE Journal
Chemistry
Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Please note that all translations are automatically generated.
Click here for the English version.
增强QM/MM方法研究的植物双质子转移过程中的同位素效应
DOI:
10.3791/60040-v
•
05:51 min
•
July 19, 2019
•
Zhihui Tu
2
,
Jian Yin
,
Liangxu Xie
1
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter
,
Chinese Academy of Sciences
,
2
University of Chinese Academy of Sciences
,
3
XtalPi Inc. (Shenzhen Jingtai Technology Co., Ltd.)
,
4
Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering
,
Jiangsu University of Technology
Chapters
00:04
Title
01:17
Pre-sits and Opt-sits
02:36
Running Production Simulations and Data Analysis
04:08
Results: Isotopic Effect on Double Transfer Process in Porphycene
04:48
Conclusion
Summary
Automatic Translation
English (Original)
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Automatic Translation
本文提出了一种使用增强QM/MM方法研究双质子转移过程对双质子转移过程的同位素效应的协议。
Tags
QM/MM Method
Double Proton Transfer
Isotopic Effect
Porphycene
Reaction Mechanism
Chemical Reaction
Optimization
Molecular Dynamics
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