MSC Colloquium Walter Thiel
|02 February 2006||FWN-Building 5111.0080, Nijenborgh 4, 9747 AG, Groningen|
|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)|
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 , 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 . 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.
 P. Sherwood et al, J. Mol. Struct. Theochem 632, 1-28 (2003).
 H. M. Senn, S. Thiel, and W. Thiel, J. Chem. Theory Comput. 1, 494-505 (2005).
 J. Kästner and W. Thiel, J. Chem. Phys. 123, 144104 (2005).
 R. Mata, H.-J. Werner, S. Thiel, and W. Thiel, to be published.
 J. C. Schöneboom, H. Lin, N. Reuter, W. Thiel, S. Cohen, F. Ogliaro, and S. Shaik,
J. Am. Chem. Soc. 124, 8142-8151 (2002).
 J. C. Schöneboom, H. Lin, S. Cohen, S. Shaik, and W. Thiel, J. Am. Chem. Soc. 126,
 J. C. Schöneboom and W. Thiel, J. Phys. Chem. B 108, 7468-7478 (2004).
 J. C. Schöneboom, F. Neese, and W. Thiel, J. Am. Chem. Soc. 127, 5840-5853 (2005).
 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.|