Free-Energy Landscape Analysis of Protein-Ligand Binding: The Case of Human Glutathione Transferase A1

Free-Energy Landscape Analysis of Protein-Ligand Binding: The Case of Human Glutathione Transferase A1

Glutathione transferases (GSTs) are a superfamily of enzymes which have in common the ability to catalyze the nucleophilic addition of the thiol group of reduced glutathione (GSH) onto electrophilic and hydrophobic substrates. This conjugation reaction, which occurs spontaneously but is dramatically...

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Bibliographic Details
Main Authors:	Adrien Nicolaï, Nicolas Petiot, Paul Grassein, Patrice Delarue, Fabrice Neiers, Patrick Senet
Format:	Article
Language:	English
Published:	MDPI AG 2022-08-01
Series:	Applied Sciences
Subjects:	enzyme ligand binding molecular dynamics free-energy coarse-grained angles
Online Access:	https://www.mdpi.com/2076-3417/12/16/8196

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