Publications of H. M. Senn

Senn, H. M.; Kästner, J.; Breidung, J.; Thiel, W.: Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations. Canadian Journal of Chemistry-Revue Canadienne de Chimie 87, pp. 1322 - 1337 (2009)

Senn, H. M.; Thiel, W.: QM/MM Methods for Biomolecular Systems. Angewandte Chemie-International Edition 48, pp. 1198 - 1229 (2009)

Senn, H. M.; Thiel, W.: QM/MM-Methoden für biomolekulare Systeme. Angewandte Chemie 121, pp. 1220 - 1254 (2009)

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)

Senn, H. M.; Thiel, W.: QM/MM studies of enzymes. Current Opinion in Chemical Biology 11, pp. 182 - 187 (2007)

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.; O'Hagan, D.; Thiel, W.: Insight into enzymatic C-F bond formation from QM and QM/MM calculations. Journal of the American Chemical Society 127 (39), pp. 13643 - 13655 (2005)

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)

Seth, M.; Senn, H. M.; Ziegler, T.: The influence of solvation and finite temperatures on the Wittig reactions: a theoretical study. Journal of Physical Chemistry A 109, pp. 5136 - 5143 (2005)

Senn, H. M.; Ziegler, T.: Oxidative addition of aryl halides to palladium(0) complexes: A density-functional study including solvation. Organometallics 23 (12), pp. 2980 - 2988 (2004)

Senn, H. M.; Margl, P. M.; Schmid, R.; Ziegler, T.; Blochl, P. E.: Ab initio molecular dynamics with a continuum solvation model. Journal of Chemical Physics 118 (3), pp. 1089 - 1100 (2003)

Senn, H. M.; Thiel, W.: QM/MM methods for biological systems. In: Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations, pp. 173 - 290 (Ed. Reiher, M.). Springer-Verlag, Berlin (2007)