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febrer 22 @ 12:00 - 14:00

Can we rationally design efficient enzymes?

Speaker: Dr. Silvia Osuna

ICREA Research Professor at Universitat de Girona (UdG), Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Girona, Spain.

Life could not be sustained without the presence of enzymes, which are responsible for accelerating the chemical reactions in a biologically compatible timescale. Enzymes present additional advantageous features such as high specificity and selectivity, plus they operate under very mild biological conditions. Inspired by these extraordinary characteristics, many scientists wondered about the possibility of designing new enzymes for industrially-relevant targets.

Enzymes exist as an ensemble of conformational states, whose populations can be shifted by substrate binding, allosteric interactions, but also by introducing mutations to their sequence. Tuning the populations of the enzyme conformational states through mutation enables evolution towards novel activity.[1] A common feature observed in many laboratory-evolved enzymes, is the introduction of remote mutations from the catalytic center, which often have a profound effect in the enzyme catalytic activity. [2] As it happens in allosterically regulated enzymes, distal mutations regulate the enzyme activity by stabilizing pre-existing catalytically important conformational states. In this talk, the rational enzyme design approaches our group has developed based on inter-residue correlations from microsecond time-scale Molecular Dynamics (MD) simulations and enhanced sampling techniques will be presented. Our work along the years in many different enzyme systems evidences that the current challenge of distal active site prediction for enhanced function in computational enzyme design can be ultimately addressed.[3]


IRB Barcelona – Institut de Recerca Biomedica
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