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 10, pp. 297 - 302 (2008)

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 128, 025104 (2008)

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 3, pp. 1499 - 1509 (2007)

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 3, pp. 1064 - 1072 (2007)

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 2, pp. 120 - 128 (2007)

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 45, pp. 6856 - 6859 (2006)

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 118, pp. 7010 - 7013 (2006)

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 2, pp. 452 - 461 (2006)

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 1 (3), pp. 494 - 505 (2005)

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. et al.; 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 632 (Sp. Iss. Sp. Iss. SI), pp. 1 - 28 (2003)