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 30, pp. 154 - 162 (2009)

Otte, N.; Scholten, M.; Thiel, W.: Looking at self-consistent-charge density functional tight binding from a semiempirical perspective. Journal of Physical Chemistry A 111, pp. 5751 - 5755 (2007)

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 8, pp. 106 - 112 (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)

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 18 (11), pp. 509 - 514 (2005)

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 5 (2), pp. 214 - 223 (2004)

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 21 (2), pp. 67 - 73 (2003)

Otte, A.-N.: Combined Quantum Mechanical / Molecular Mechanical Investigation of Enantioselective Reactions in Lipases. Dissertation, 220 pp., Heinrich-Heine-Universität Düsseldorf, Düsseldorf (2006)