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Marco De Vivo

Associate Director, IIT - Computational Sciences
Senior Researcher Tenured - Principal Investigator
Molecular Modeling and Drug Discovery
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About

I head the Molecular Modeling & Drug Discovery Lab at IIT.

In my research activities, I pursue my interest in enzymatic catalysis and drug discovery by applying molecular modeling on enzymes, proteins, and nanoparticles of pharmaceutical relevance. My lab integrates computational and medicinal chemistry to design, synthesize and test novel compounds. Results are fully integrated with structural, biochemical, and pharmacological data to characterize the function and inhibition of targeted enzymes and perform structure-based drug discovery of new molecular entities potentially endowed with the desired pharmacological activity. 

I joined IIT from the structure-based drug design group of Rib-X Pharmaceuticals (New Haven, CT, USA; Rib-X is now Melinta Therapeutics) where I was involved in the design and development of next-generation antibiotics. This company was co-founded by Prof. William L. Jorgensen of Yale University, who is a leader in computational drug discovery. The opportunity to satisfy my interest in industrial drug discovery and work closely with Prof. Jorgensen’s group in a top-level scientific environment convinced me to join Rib-X. There, I made key contributions to discovering novel compounds with antibacterial activity, coordinating the discovery effort, and working in close collaboration with crystallographers, biochemists, medicinal chemists, and pharmacologists.

I graduated in Chemistry in 2000 at the University of Bologna, in the group of Prof. Andrea Bottoni.
 In 2004 I obtained my Ph.D. in Pharmaceutical Sciences from the same institution under the supervision of Prof. Maurizio Recanatini. During my Ph.D., I spent 2 years at the International School for Advanced Studies in Trieste, in the group of Prof. Paolo Carloni, and a few months at the ETH institute in Zurich. Then, I was a postdoctoral research associate at the Center for Molecular Modeling led by Prof. Michael L. Klein, at the University of Pennsylvania (Philadelphia, USA), for 3 years.