Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes

Hybrid MM/CG Webserver: Automatic Set Up of Molecular Mechanics/Coarse-Grained Simulations for Human G Protein-Coupled Receptor/Ligand Complexes

Hybrid Molecular Mechanics/Coarse-Grained (MM/CG) simulations help predict ligand poses in human G protein-coupled receptors (hGPCRs), the most important protein superfamily for pharmacological applications. This approach allows the description of the ligand, the binding cavity, and the surrounding...

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Bibliographic Details
Main Authors: Jakob Schneider, Rui Ribeiro, Mercedes Alfonso-Prieto, Paolo Carloni, Alejandro Giorgetti
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-09-01
Series:Frontiers in Molecular Biosciences
Subjects:
MM/CG
molecular mechanics
coarse-grained
hybrid methods
webserver
G protein-coupled receptor
Online Access:https://www.frontiersin.org/article/10.3389/fmolb.2020.576689/full

Internet

https://www.frontiersin.org/article/10.3389/fmolb.2020.576689/full

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