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Metalloenzyme evolution and design through mutliscale modelling

Séminaire du Département de Chimie

 

Mercredi 13 avril 2016 - 15h45 - Amphi Schrödinger.

Anastassia Alexandrova (UCLA)


 


Photo d'amphitheatre


Metalloenzymes are exciting catalysis, performing complicated transformations in a small number of steps, due to electronic effects on the metal site(s). Artificial metalloenzymes could combine the catalytic potency of highly-catalytic non-physiological metals as Ir, Rh, and Pd, and the selectivity and mild operational conditions characteristic of proteins. In this way, a really new, non-physiological chemistry could be realised. We will show our recent progress i this area. (i) Several perplexing questions of natural metalloenzyme evolution will be addressed (i.e. why Nature made certain choices for metlloprotein structure, and whether or not these choices can be challenged for better, or altered catalysis). (2) When answering these questions, many methodological gaps have been discovered and fixed. New modeling tools will be introduced, for modelling and design of metalloproteins. (iii) Our first attempts at designing artificial metalloenzymes will be presented.

Quelques compléments :
http://www.chem.ucla.edu/~ana/members.html
Mysteries of Metals in Metalloenzymes
Computational Treatment of Metalloproteins
Cu,Zn-Superoxide Dismutase without Zn Is Folded but Catalytically Inactive