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 2009, 87, 1322–1337.

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

Senn, H. M.; Thiel, W. QM/MM-Methoden für Biomolekulare Systeme. Angewandte Chemie 2009, 121, 1220–1254.

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.

Senn, H. M.; Thiel, W. QM/MM Studies of Enzymes. Current Opinion in Chemical Biology 2007, 11, 182–187.

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.; O'Hagan, D.; Thiel, W. Insight into Enzymatic C-F Bond Formation from QM and QM/MM Calculations. Journal of the American Chemical Society 2005, 127, 13643–13655.

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.

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 2005, 109, 5136–5143.

Senn, H. M.; Ziegler, T. Oxidative Addition of Aryl Halides to Palladium(0) Complexes: A Density-Functional Study Including Solvation. Organometallics 2004, 23, 2980–2988.

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 2003, 118, 1089–1100.

Senn, H. M.; Thiel, W. QM/MM Methods for Biological Systems. In Atomistic Approaches in Modern Biology: From Quantum Chemistry to Molecular Simulations; Reiher, M., Ed.; Reiher, M., Series ed.; Topics in Current Chemistry; Springer-Verlag: Berlin, 2007; pp 173–290.