Publications of N. Otte

Otte, N.; Bocola, M.; Thiel, W. Force-Field Parameters for the Simulation of Tetrahedral Intermediates of Serine Hydrolases. Journal of Computational Chemistry 2009, 30, 154–162.

Otte, N.; Scholten, M.; Thiel, W. Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective. Journal of Physical Chemistry A 2007, 111, 5751–5755.

Reetz, M. T.; Puls, M.; Carballeira, J. D.; Vogel, A.; Jaeger, K.-E.; Eggert, T.; Thiel, W.; Bocola, M.; Otte, N. Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity. ChemBioChem 2007, 8, 106–112.

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.

Funcke, S. A.; Otte, N.; Eggert, T.; Bocola, M.; Jaeger, K.-E.; Thiel, W. Combination of Computational Prescreening and Experimental Library Construction Can Accelerate Enzyme Optimization by Directed Evolution. Protein Engineering Design & Selection 2005, 18, 509–514.

Bocola, M.; Otte, N.; Jaeger, K.-E.; Reetz, M. T.; Thiel, W. Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity. ChemBioChem 2004, 5, 214–223.

Funke, S. A.; Eipper, A.; Reetz, M. T.; Otte, N.; Thiel, W.; Van Pouderoyen, G.; Dijkstra, B. W.; Jaeger, K.-E.; Eggert, T. Directed Evolution of an Enantioselective Bacillus Subtilis Lipase. Biocatalysis and Biotransformation 2003, 21, 67–73.

Otte, A.-N. Combined Quantum Mechanical / Molecular Mechanical Investigation of Enantioselective Reactions in Lipases. PhD Thesis, Heinrich-Heine-Universität Düsseldorf, Düsseldorf, 2006.