General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor.
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DOI: 10.1021/acs.jcim.3c00208
Abstract: We present a generally applicable metadynamics protocol for characterizing the activation free-energy profiles of class A G-protein coupled receptors and a proof-of-principle study for the 5HT1A-receptor. The almost universal A100 activation index, which depends on… read more here.
Keywords: proof principle; class; serotonin receptor; metadynamics protocol ... See more keywords