Ontology highlight
ABSTRACT:
SUBMITTER: Peters BL
PROVIDER: S-EPMC7725398 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
Peters Brandon L BL Deng Jinxia J Ferguson Andrew L AL
PloS one 20201209 12
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 molecular dynamics simulations to recover the free energy surfaces of a thermostable mutant of the GPCR se ...[more]