Vabilo na predavanje / Invitation to the Lecture

[Brigita Pirc]

VABILO NA PREDAVANJE /  INVITATION TO THE LECTURE

 

Dr. David M. Smith

 

Division of Organic Chemistry and Biochemistry, Ruđer Bošković Institute, Zagreb, Croatia

 

Sreda / Wednesday, 21. 12. 2011, ob / at 13:00


Velika predavalnica Kemijskega inštituta / Lecture Hall at the National Institute of Chemistry; Hajdrihova 19, Ljubljana 


 

The Activation of Coenzyme B12 

 

Povzetek / Abstract

 

Enzymes that rely on coenzyme B12 (5'-deoxyadenosylcobalamin) have generated a great deal of interest in the scientific community.  One particular focus has been the activation of the Co-C bond of the coenzyme and its connection to the subsequent hydrogen-atom abstraction from the substrate.  In this contribution, we address these issues with a state-of-the-art QM/MM first principles molecular dynamics study of the methylmalonyl-CoA mutase catalysed reaction. Using techniques such as constrained- and meta-dynamics, we evaluate the free energy profiles associated with the initial steps of this reaction.

 

By analysing the dynamics of the natural cofactor and two dideoxy analogues, we shed new light on the important catalytic effects as well as the way in which the enzyme controls the highly reactive 5'-deoxyadenosyl radical intermediate.

 

Vljudno vabljeni! / Kindly invited!

 

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