The division Computational Biology focuses on the rational engineering of proteins, the analysis of enzymes variants generated by directed evolution and the identification of general protein engineering principles. The Computational Biology group discovers there fundamental design principles from directed evolution campaigns in the division molecular medicine, diversity generation, high throughput screening and biohybrid materials. This collaborations guide further studies on computational level, for example MD; Coarse-Grained, QM/MM, to elucidates underlying physical mechanisms.
The core competence are state of the art molecular dynamics simulations, developing protein substrate docking methods and advanced multilayer quantum mechanics and molecular mechanics QM/MM methods. The group has several high end graphical workstations, a LINUX compute cluster and access to the High Performance Computing center of RWTH and the Jülich Supercomputer center as member of the JARA HPC Institute.
In detail, fundamental questions that are addressed comprise the molecular reasons for protein stability, activity, selectivity, solvent resistance, interactions with materials and hybrid catalysts. Supplementary, we are deriving focused libraries for semi-rational protein engineering using OmniChange and other methods for combinatorial recombination of beneficial positions. The latter contributes to the final goal to advance understanding to enable in silico design of enzymes and proteins used in functional biohybrid materials.