Free energy calculations of the functional selectivity of 5-HT2B G protein-coupled receptor.
PLoS One March 4, 2021 Brandon L Peters, Jinxia Deng, Andrew L Ferguson 4 citations
G Protein-Coupled Receptors (GPCRs) mediate intracellular signaling in response to extracellular ligand binding and are the target of one-third of approved drugs. Ligand binding modulates the GPCR molecular free energy landscape by preferentially stabilizing active or inactive conformations that dictate intracellular protein recruitment and downstream signaling. We perform enhanced sampling...