We are a group dedicated to reveal energetic and molecular details of enzymatic catalysis and inhibition. Our focus is the application of the computational approaches for understating chemical reactions involved in biochemical process. We are interested in a myriad of enzymatic systems with biotechnological and pharmaceutics importance.

Covalent Inhibition

Modelling covalent inhibitor presents a unique challenge with potential application in pharmaceutics field. One of our current focus is on inhibitors of Cysteine proteases. This class of compound may be used as the new coronavirus main protease (Mpro) inhibitors.

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Enzymatic catalysis

A myriad of chemical reactions plays a critical role in every biological system. Our group is interested in understanding molecular details of enzymatic reactions. Our current attention is on methyltransferases, L-d-transpeptidase and PETase.

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Drug Desing

We also use advanced computational techniques to design new inhibitor and also explain molecular enzymatic inhibitions.