Jeudi 18 juillet 2019, 10h
Salle Marie Curie, Laboratoire CEISAM

Challenges in Computational Enzymology

Pedro Alexandrino Fernandes
Theoretical Chemistry and Computational Biochemistry Group
University of Porto, Portugal

This talk will focus in the study of enzyme reaction mechanisms with computational QM/MM methods. The relationship between enzyme rate and enzyme dynamics/flexibility will be analysed in detail. The consequences of enzyme flexibility on the specific chemical pathway that is followed will be addressed as well. An example of "chemical disorder"- multiple reaction mechanisms for the same enzyme with the same substrate- will be discussed. Overall, the talk tries to shed some light into the relationship between enzymatic conformational diversity, reaction rate and chemical mechanism.

Contact : Jean-Yves Le Questel