AA1-19 Drug Candidates as Pareto Optima in Chemical Space
The search for novel drug candidates that, at the same time, act with high efficacy, comply with defined chemical properties, and also show low off-target effects can be...
High-performance computers are required to simulate complex systems that allow to study the behavior of molecules under real conditions. This project combines artificial...
The linguistic abilities of scribes writing in Egyptien de Tradition has been severely contested. The underlying assumptions on the evolutionary process of languages are...
This project aims at the creation of a MATH+ success story around the mathematics of drug design. It proposes a new drug design strategy for G-protein coupled receptors...
The main objective of this project is to develop an adaptive sampling strategy for the identification of cycles in transition networks. To analyse transition networks...
Probing Scales in Equilibrated Systems by Optimal Nonequilibrium Forcing
The dynamics of biomolecules show an inherent multiscale behaviour with cascades of timescales and strong interaction between them. Molecular dynamics (MD) simulations...
Investigation of the Ergoline Epimerization Process
We investigated six chemical agents of the group of alkaloid ergotamines. All substances are derivatives of lysergic acid. This kind of alkaloid can be found in fungi...
In this project we employ function space oriented methods for thermodynamical simulation and analysis of drug-like molecules. Based on a strong mathematical fundament we...
