Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Fengchao Cui; Kecheng Yang; Yunqi Li

doi:10.1371/journal.pone.0125848

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Peer-reviewed

Research Article

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Fengchao Cui,

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China
⨯
Kecheng Yang,

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China
⨯
Yunqi Li

* E-mail: yunqi@ciac.ac.cn

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China
⨯

Investigate the Binding of Catechins to Trypsin Using Docking and Molecular Dynamics Simulation

Fengchao Cui,
Kecheng Yang,
Yunqi Li

Published: May 4, 2015
https://doi.org/10.1371/journal.pone.0125848

About the Authors

Fengchao Cui

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China

Kecheng Yang

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China

Yunqi Li

* E-mail: yunqi@ciac.ac.cn

Affiliation Key Laboratory of Synthetic Rubber & Laboratory of Advanced Power Sources, Changchun Institute of Applied Chemistry (CIAC), Chinese Academy of Sciences, Changchun, P. R. China

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: YQL FCC. Performed the experiments: FCC. Analyzed the data: YQL FCC KCY. Contributed reagents/materials/analysis tools: YQL. Wrote the paper: YQL FCC.

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Serine proteases
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Free energy
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Electrocardiography
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Biochemical simulations
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Molecular dynamics
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Hydrogen bonding
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Stereoisomers
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Protein structure
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