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Monthly Archives: April 2021

New Paper on Ketamine Binding in ACS Chemical Neuroscience

Tom’s paper investigating binding of ketamine analogues to GPCRs was just published in ACS Chemical Neuroscience!  Ketamine Metabolite (2R,6R)-Hydroxynorketamine Interacts with μ and κ Opioid Receptors” used atomistic MD simulations, streamlined alchemical free energy perturbation calculations, and G-protein recruitment assays to show that a ketamine metabolite is an inverse agonist for two opioid receptors. These results may help explain the mechanism by which ketamine successfully treats treatment-resistant depression. The paper includes a new pharmacological model for binding of ligands with multiple protonation states.

Congratulations, Tom!