Campuses:

QM/MM Studies on Enzymes

Friday, August 3, 2007 - 10:00am - 10:30am
EE/CS 3-180
Walter Thiel ( Max-Planck-Institut für Kohlenforschung)
The lecture will report on recent progress in combined quantum
mechanical / molecular mechanical (QM/MM) approaches for
modeling
chemical reactions in large biomolecules. After a brief outline
of
the theoretical background and the chosen strategy [1], we
address
free-energy QM/MM calculations as well as the use of accurate
correlated ab initio QM methods in QM/MM work. Case studies are
presented for biocatalysis by p-hydroxybenzoate hydroxylase
[2,3]
and cytochrome P450cam [4,5].

[1] H. M. Senn, W. Thiel, Top. Curr. Chem. 2007, 268,
173-290.

[2] H. M. Senn, S. Thiel, W. Thiel, J. Chem. Theory Comput.
2005,
1, 494-505.

[3] F. Claeyssens, J. N. Harvey, F. R. Manby, R. Mata, A. J.
Mulholland,
K. E. Ranaghan, M. Schuetz, S. Thiel, W. Thiel, H.-J.
Werner,
Angew. Chem. Int. Ed. 2006, 45, 6856-6859.

[4] J. C. Schoeneboom, F. Neese, W. Thiel, J. Am. Chem. Soc.
2005, 127,
5840-5853.

[5] A. Altun, V. Guallar, R. A. Friesner, S. Shaik, W. Thiel,
J. Am. Chem. Soc. 2006, 128, 3924-3925.