What can we learn from molecular dynamics simulations for GPCR drug design?

What can we learn from molecular dynamics simulations for GPCR drug design?

Recent years have seen a tremendous progress in the elucidation of experimental structural information for G-protein coupled receptors (GPCRs). Although for the vast majority of pharmaceutically relevant GPCRs structural information is still accessible only by homology models the steadily increasing...

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Bibliographic Details
Main Authors: Christofer S. Tautermann, Daniel Seeliger, Jan M. Kriegl
Format: Article
Language:English
Published: Elsevier 2015-01-01
Series:Computational and Structural Biotechnology Journal
Subjects:
Molecular dynamics simulations
GPCR
Homology modeling
Water network
CC chemokine receptor 3
Muscarinic acetylcholine receptor 3
Online Access:http://www.sciencedirect.com/science/article/pii/S200103701400052X

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http://www.sciencedirect.com/science/article/pii/S200103701400052X

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