New paper from our group!


Our manuscript providing structural and computational basis of interactions between human glutamate carboxypeptidase II and carbamate-based inhibitors has been accepted to Bioorganic Medicinal Chemistry. Here we show that in addition to the binding free energy in protein–ligand interaction, a broader range of factors, including strain and solvation/desolvation energy, need to be taken into account in predicting ligand-protein binding affinity. Thanks to Zorka and Lucia as well as collaborators from  Johns Hopkins (Slusher lab) and the IOCB (Rulisek lab) for their contribution!