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Peeking at G-protein-coupled receptors through the molecular dynamics keyhole

Deganutti, Giuseppe and Moro, Stefano and Reynolds, Christopher A (2019) 'Peeking at G-protein-coupled receptors through the molecular dynamics keyhole.' Future Medicinal Chemistry, 11 (6). 599 - 615. ISSN 1756-8919

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Molecular dynamics is a state of the art computational tool for the investigation of biophysics phenomenon at a molecular scale, as it enables the modeling of dynamic processes, such as conformational motions, molecular solvation and ligand binding. The recent advances in structural biology have led to a bloom in published G-protein-coupled receptor structures, representing a solid and valuable resource for molecular dynamics studies. During the last decade, indeed, a plethora of physiological and pharmacological facets of this membrane protein superfamily have been addressed by means of molecular dynamics simulations, including the activation mechanism, allosterism and, very recently, biased signaling. Here, we try to recapitulate some of the main contributions that molecular dynamics has recently produced in the field.

Item Type: Article
Uncontrolled Keywords: allosterism; biased agonism; class B GPCRs; GPCRs; ligand binding; molecular dynamics; solvation
Subjects: R Medicine > RM Therapeutics. Pharmacology
Divisions: Faculty of Science and Health > Life Sciences, School of
Depositing User: Elements
Date Deposited: 24 Jun 2019 08:45
Last Modified: 01 Jan 2020 15:15

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