Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study

Role of Extracellular Loops and Membrane Lipids for Ligand Recognition in the Neuronal Adenosine Receptor Type 2A: An Enhanced Sampling Simulation Study

Human G-protein coupled receptors (GPCRs) are important targets for pharmaceutical intervention against neurological diseases. Here, we use molecular simulation to investigate the key step in ligand recognition governed by the extracellular domains in the neuronal adenosine receptor type 2A (hA2AR),...

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Bibliographic Details
Main Authors: Ruyin Cao, Alejandro Giorgetti, Andreas Bauer, Bernd Neumaier, Giulia Rossetti, Paolo Carloni
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
adenosine receptor
metadynamics
extracellular loops
allosterism
Online Access:http://www.mdpi.com/1420-3049/23/10/2616

Internet

http://www.mdpi.com/1420-3049/23/10/2616

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