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Article

Activation Dynamics of the Neurotensin G Protein-Coupled Receptor 1.

Journal of chemical theory and computation - 14 Aug 2018

Cong Xiaojing, Fiorucci Sébastien, Golebiowski Jérôme

Abstract excerpt

A replica-exchange protocol remarkably enhances the sampling of the activation dynamics of the neurotensin receptor type 1, a G protein-coupled receptor (GPCR) and important drug target. Our work highlights the dynamic communication between conformational changes of the agonist and the G protein-binding site, via contraction-oscillation of the orthosteric pocket. It also gives insights into the mechanism by which...

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PMID: 29965755
DOI: 10.1021/acs.jctc.8b00216

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