#gpcrs — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #gpcrs, aggregated by home.social.
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First preprint about my work at Schrödinger:
We show how to predict ligand efficacy via absolute binding free energy perturbation on different receptor conformations — confirming and utilizing the principle that the functional response of a receptor is mainly determined by the thermodynamics of ligand binding.
https://chemrxiv.org/engage/chemrxiv/article-details/64b1cccaae3d1a7b0db45aa8
#FEP #FreeEnergy #LigandEfficacy #GPCR #DrugDiscovery #DrugDesign #Thermodynamics #GPCRs #BindingFreeEnergy