Publikationen von S. Thiel

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. QM-MM interactions in simulations of liquid water using combined semi-empirical/classical Hamiltonians. Physical Chemistry Chemical Physics 2008, 10, 297–302.

Mata, R. A.; Werner, H.-J.; Thiel, S.; Thiel, W. Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. Journal of Chemical Physics 2008, 128, 025104.

Geerke, D. P.; Thiel, S.; Thiel, W.; van Gunsteren, W. F. Combined QM/MM molecular dynamics study on a condensed-phase S_N2 reaction at nitrogen: The effect of explicitly including solvent polarization. Journal of Chemical Theory and Computation 2007, 3, 1499–1509.

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W. Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation 2007, 3, 1064–1072.

Mladenovic, M.; Schirmeister, T.; Thiel, S.; Thiel, W.; Engels, B. About the importance of the active site histidine for the activity of epoxide or aziridine based inhibitors of cysteine proteases. ChemMedChem 2007, 2, 120–128.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schutz, M.; Thiel, S.; Thiel, W.; Werner, H. J. High-accuracy computation of reaction barriers in enzymes. Angewandte Chemie-International Edition 2006, 45, 6856–6859.

Claeyssens, F.; Harvey, J. N.; Manby, F. R.; Mata, R. A.; Mulholland, A. J.; Ranaghan, K. E.; Schütz, M.; Thiel, S.; Thiel, W.; Werner, H.-J. High accuracy computation of reaction barriers in enzymes. Angewandte Chemie 2006, 118, 7010–7013.

Kästner, J.; Senn, H. M.; Thiel, S.; Otte, N.; Thiel, W. QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction. Journal of Chemical Theory and Computation 2006, 2, 452–461.

Senn, H. M.; Thiel, S.; Thiel, W. Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: A case study for QM/MM molecular dynamics. Journal of Chemical Theory and Computation 2005, 1, 494–505.

Sherwood, P.; de Vries, A. H.; Guest, M. F.; Schreckenbach, G.; Catlow, C. R. A.; French, S. A.; Sokol, A. A.; Bromley, S. T.; Thiel, W.; Turner, A. J.; Billeter, S.; Terstegen, F.; Thiel, S.; Kendrick, J.; Rogers, S. C.; Casci, J.; Watson, M.; King, F.; Karlsen, E.; Sjøvoll, M.; Fahmi, A.; Schäfer, A.; Lennartz, C. QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis. Journal of Molecular Structure-Theochem 2003, 632, 1–28.