P5: A Multiscale Treatment of Kinase Function
The function of enzymes relies on a delicately balanced interplay of molecular motions and chemical reactions. Typical computational studies, however, struggle to describe this coupled motion and chemical reaction. Instead one focuses typically either on a quantum-chemical description of the chemical reaction, which is computationally too demanding to also treat the motion, or on the investigation of large-scale conformational motions by molecular dynamics, which cannot access chemical reactions. We aim to develop a framework that allows for swapping and coupling both approaches. As model systems, we explore kinases, which often fulfill critical biochemical tasks in catalysis or signaling.
|Idiris, Fathia||MSc||fathia idiris∂kit edu|
|Kansari, Mayukh||M.Sc.||+49 721 608-43572||mayukh kansari∂kit edu|