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Lecture T. Tuttle


18 November 2005 FWN-Building 5118.-152, Nijenborgh 4, 9747 AG, Groningen
Speaker:Dr. T. Tuttle
Affiliation:Max-Planck-Institut fur Kohlenforschung
Title:Using QM/MM methods to understand the enzymatic ability of 4-oxalocrotonate tautomerase and its mutant analogs
Date:Fri Nov 18, 2005
Location:FWN-Building 5118.-152
Host:M. Filatov
Telephone:+31 50 363 4560


A general perspective of QM/MM methods is presented which covers the methodological issues that need to be considered and their potential applications. These themes are culminated in a specific example: the study of the binding of 2-oxo-4E-hexenedioate to 4-Oxalocrotonate Tautomerase (4-OT). 4-OT is a naturally occurring enzyme that is able to catalyze the isomerization of 2-oxo-4E-hexenedioate to the alpha,beta-unsaturated isomer, 2-oxo-3E-hexenedioate. The QM/MM investigation of the affect of chemical mutations in the active site is used to explain the changes in the observed activity of the mutant enzymes and help to form the starting point for the rational design of highly specific non-natural substrates.
Last modified:22 October 2012 2.30 p.m.