Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations.
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DOI: 10.1021/acs.jctc.9b00118
Abstract: Predicting the complete free energy landscape associated with protein-ligand unbinding may greatly help designing drugs with highly optimized pharmacokinetics. Here we investigate the unbinding of the iperoxo agonist to its target human neuroreceptor M2, embedded… read more here.
Keywords: energy landscape; landscape; ligand unbinding; full free ... See more keywords