Publications of 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.