Computational Pharmaceutical Chemistry and Molecular Bioinformatics
Structural model of an A4-A2-B1b-A2 CNG ion channel involved in olfaction (left). With the help of a heterotetrameric allosteric model (right), the thermodynamic profile for interactions between the four subunits was revealed. For details, see our recent publication in PNAS.
11/20: Our lab participated in Early Access Applications on the new JUWELS Booster module and provided useful information for code optimization. This yielded first scientific results on processes before, during, and after a potential drug meets a receptor.
02/18: The Federal State of North Rhine-Westphalia and the European Union support next steps of the development of a promising anti-leukaemia drug candidate with funds from the European Regional Development Fund. For details see here.
04/21: Grants for computing time on JUWELS, Juelich Supercomputing Center, have been approved.