Structural and energetic basis of interaction between human estrogen-related receptor γ and environmental endocrine disruptors from multiple molecular dynamics simulations and free energy predictions
Lin Chen, Xu Huang, Yufei Li, Bing Zhao, Min Liang, Ruige Wang
Topics & Concepts
Molecular dynamicsChemistryvan der Waals forceInteraction energyEndocrine systemEstrogen receptorBinding energyComputational chemistryMoleculeBiophysicsChemical physicsBiochemistryHormoneOrganic chemistryPhysicsBiologyGeneticsBreast cancerCancerNuclear physicsEffects and risks of endocrine disrupting chemicalsPharmaceutical and Antibiotic Environmental ImpactsEstrogen and related hormone effects