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MSC Colloquium Walter Thiel


02 February 2006 FWN-Building 5111.0080, Nijenborgh 4, 9747 AG, Groningen
W. Thiel
W. Thiel
Speaker: Walter Thiel
Affiliation: Max-Planck-Institut für Kohlenforschung,
Kaiser-Wilhelm-Platz 1, D-45470 Mülheim, Germany
Title: Combined quantum mechanical and molecular mechanical studies of enzymes
Date: Thu Feb 2, 2006
Start: 16.00 (Doors open and coffee available at 15.30)
Location: FWN-Building 5111.0080

A bstract:

In recent years, it has become possible to model chemical reactions in large biomolecules using combined quantum mechanical / molecular mechanical (QM/MM) methods. After a brief outline of the chosen QM/MM strategy and the ChemShell QM/MM code [1], the lecture will describe selected results from our recent QM/MM work on enzymatic reactions, which includes QM/GROMOS investigations (QM=AM1 up to CCSD(T)) on p-hydroxybenzoate hydroxylase (PHBH) [2-4] as well as DFT/CHARMM studies on cytochrome P450cam [5-8] and fluorinase [9]. These QM/MM calculations address the mechanism of oxygenation by PHBH, of stereospecific biohydroxylation by P450cam and of C-F bond formation by fluorinase. The comparison between the QM/MM results for the enzyme and the QM results for gas-phase model systems allows us to assess the role of the protein environment.

[1] P. Sherwood et al, J. Mol. Struct. Theochem 632, 1-28 (2003).
[2] H. M. Senn, S. Thiel, and W. Thiel, J. Chem. Theory Comput. 1, 494-505 (2005).
[3] J. Kästner and W. Thiel, J. Chem. Phys. 123, 144104 (2005).
[4] R. Mata, H.-J. Werner, S. Thiel, and W. Thiel, to be published.
[5] J. C. Schöneboom, H. Lin, N. Reuter, W. Thiel, S. Cohen, F. Ogliaro, and S. Shaik,
J. Am. Chem. Soc. 124, 8142-8151 (2002).
[6] J. C. Schöneboom, H. Lin, S. Cohen, S. Shaik, and W. Thiel, J. Am. Chem. Soc. 126,
4017-4034 (2004).
[7] J. C. Schöneboom and W. Thiel, J. Phys. Chem. B 108, 7468-7478 (2004).
[8] J. C. Schöneboom, F. Neese, and W. Thiel, J. Am. Chem. Soc. 127, 5840-5853 (2005).
[9] H. M. Senn, D. O'Hagan, and W. Thiel, J. Am. Chem. Soc. 127, 13643-13655 (2005).

Last modified:22 October 2012 2.30 p.m.