Investigate the binding of catechins to trypsin using docking and molecular dynamics simulation.

Investigate the binding of catechins to trypsin using docking and molecular dynamics simulation.

To explore the inhibitory mechanism of catechins for digestive enzymes, we investigated the binding mode of catechins to a typical digestive enzyme-trypsin and analyzed the structure-activity relationship of catechins, using an integration of molecular docking, molecular dynamics simulation and bind...

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Bibliographic Details
Main Authors:	Fengchao Cui, Kecheng Yang, Yunqi Li
Format:	Article
Language:	English
Published:	Public Library of Science (PLoS) 2015-01-01
Series:	PLoS ONE
Online Access:	http://europepmc.org/articles/PMC4418572?pdf=render

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