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Andrea Rizzi

Tri-I Computational Biology and Medicine Graduate Student

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Developing methodologies and software for alchemical binding free energy calculations, with a particular focus on drug-kinase and host-guests systems. More specifically, I’m studying the effect of the restraints used to define the binding site on the final predictions, and I’m working on methods for the optimization of the alchemical path connecting the end states of the binding process with the goal of maximizing convergence rates.