Nikolaj Otte

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling:  Application to an Enzymatic Reaction

Johannes Kästner, Hans Martin Senn, Stephan Thiel et al. · Journal of Chemical Theory and Computation · 2006 · 166 citations

Engineering, Enzymatic Reaction, Computational Chemistry +20

Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective

Nikolaj Otte, Mirjam Scholten, Walter Thiel · The Journal of Physical Chemistry A · 2007 · 163 citations

Engineering, Physics, Semiempirical Perspective +15

Learning from Directed Evolution: Further Lessons from Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity

Manfred T. Reetz, Michael Puls, José Daniel Carballeira et al. · ChemBioChem · 2006 · 112 citations

Relay Mechanism, Engineering, Molecular Biology +19

Learning from Directed Evolution: Theoretical Investigations into Cooperative Mutations in Lipase Enantioselectivity

Marco Bocola, Nikolaj Otte, Karl‐Erich Jaeger et al. · ChemBioChem · 2004 · 94 citations

Directed Evolution of an Enantioselective<i>Bacillus subtilis</i>Lipase

Susanne Aileen Funke, Andreas Eipper, Manfred T. Reetz et al. · Biocatalysis and Biotransformation · 2003 · 67 citations · Full text