Connected Component Analysis of Dynamical Perturbation Contact Networks
Gheeraert A, Lesieur C, Batista V, Vuillon L, Rivalta I. Connected Component Analysis of Dynamical Perturbation Contact Networks. The Journal Of Physical Chemistry B 2023, 127: 7571-7580. PMID: 37641933, PMCID: PMC10493978, DOI: 10.1021/acs.jpcb.3c04592.Peer-Reviewed Original ResearchTurning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase
Maschietto F, Morzan U, Tofoleanu F, Gheeraert A, Chaudhuri A, Kyro G, Nekrasov P, Brooks B, Loria J, Rivalta I, Batista V. Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase. Nature Communications 2023, 14: 2239. PMID: 37076500, PMCID: PMC10115891, DOI: 10.1038/s41467-023-37956-1.Peer-Reviewed Original ResearchConceptsEffector bindingImidazole Glycerol Phosphate SynthaseLocal amino acidsAmino acid dynamicsImidazole glycerolAllosteric drugsAllosteric activationAllosteric responsePhosphate synthaseAllosteric mechanismMode of activationEnzyme functionAmino acidsAllosteryDrug discoverySynthaseNuclear magnetic resonance spectroscopyBindingMolecular dynamics simulationsActivationAllostericCascadeDynamics simulations