Computational Molecular Design
The Computational Molecular Design group develops efficient algorithms for the simulation of complex molecular systems. The understanding of molecular processes and their transition networks is the key for the design of functional molecules. Our members are working interdisciplinary combining various fields of expertise ranging from chemistry, medicine, and physics to bioinformatics and mathematics. On the basis of a detailed physical molecular model and with the aid of efficient algorithms performed on modern HPC-machines we reveal new ways for computational molecular design far beyond the lock-key-principle.
Sensitivity and specificity are important aspects of nowadays molecular design. This includes the design of drug molecules as well as the design of analyticals. Sustainability is the aim of modern drug development: metabolites and transformation products of drug molecules should not become toxic substances in our water cycle, they should also not be a source of drug resistance. We aim at improving molecular interactions in these directions.