Protein Engineering, Crystallography, Drug Design, Drug Metabolism, Molecular Modeling&

Computer Aided Drug Design




We are interested in developing novel methods to quantitatively score protein-ligand interactions and apply these scores to help rationally design potent ligands (drugs) or harness proteins with desired features.

We have been applying multiple disciplinary techniques including biochemical, protein engineering, protein crystallography, bioinformatics and computational modeling methods at studying structure-function relationship of functional proteins to better serve rational drug design, drug metabolism prediction and novel protein discovery purposes. Our protein targets have covered a wide variety including Biphenyl Dioxygenase (BPDO), N-acetyl-galactosamine-transferase and thiamine binding proteins in oral spirochete Treponema denticola in the past.

Currently we are working at investigating structure-function relationship of P450 enzymes by protein biochemistry, crystallography and structural bioinformatics. [Experiments]

We are also dedicated to developing unified P450 structure analysis and modeling platform to reveal hidden structural information for drug metabolism prediction, specific inhibitor design and new catalyst discovery. [Computing]

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Copyright 2014 by Youbin Tu