Theoretical Studies of Enzymatic Catalysis

Project leader

Funding source

Swedish Research Council - Vetenskapsrådet (VR)

Project Details

Start date: 01/01/2010
End date: 31/12/2012
Funding: 1818000 SEK


The aim of this research program is to use accurate state-of-the-art density functional methods to model and investigate electronic structures, reaction mechanisms, and catalytic properties of enzymatic systems. Enzymes constitute the catalytic machinery of all living organisms and any malfunction of a single critical enzyme can lead to severe diseases. Enzymes are also used as synthetic tools in large-scale industrial processes. It is hence of great importance to understand, in detail, how enzymes affect their reactions. Theoretical chemists are today equipped with a number of methods and computational techniques capable of addressing a wide range of problems in many diverse research fields. Like other computational disciplines, theoretical chemistry has benefited from the enormous advancement in computer speed. This research program will produce large quantities of information on geometries, electronic structures, and reaction mechanisms, and will thus have both explanatory and predictive values for both the theoretical and experimental communities. By investigating a number of enzymes/enzyme families and elucidating their properties and reaction mechanisms, general trends of reactivity will be able to be uncovered and general mechanistic theories can be formulated. The specific enzymes we propose to study in the coming period include multinuclear zinc enzymes, nitrile hydratases, and enzymes belonging to the tautomerase superfamily.

Last updated on 2017-31-03 at 12:58