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Accueil > Animation Scientifique > Année 2011

conférence Martin HEDIGER

Le jeudi 27 octobre 2011 à 14h30 en Salle Jean Barriol
Faculté des Sciences et Technologies, UHP
Entrée 2A, Niveau 7


Martin HEDIGER, Department of Chemistry, Copenhagen University
Jan H. Jensen’s Group (http://propka.ki.ku.dk/ luca/wiki/index.php/JansPage)
(contact G. Monard)

 donnera un séminaire intitulé :

 "High Throughput Enzyme Reactivity Screening"

 (Résumé ci-dessous)

 Vous êtes cordialement invités à participer.

Auteurs : M. Hediger, L. De Vico, J. H. Jensen
Résumé
The study of enzymatic reactivity requires the description of bond formation and breaking processes. This can only be done by incorporating quantum chemical theory into the computational approach and it is common to do so by using QM/MM methods.
However, the computational effort of setting up and carrying out a QM/MM study is still significant and therefore prohibitive to screening scale projects. This is especially critical in industrial environments, where absolute kinetic data is less desired rather than qualitative conclusions.
In this work we follow a different approach by modeling a large part of the enzyme semi-empirically and in doing so circumvent the effort of having to setup a QM/MM interface. From cross referencing the estimated barriers and from analysing geometrical properties in estimated transition states we are able to draw qualitative conclusions about the expected overall activity.
We study a number of case examples and compare to the available experimental data.