Computational Drug Discovery
Master Student Pharmaceutical Sciences
Institute of Pharmaceutical and Medicinal Chemistry
In my work, I use in-silico tools like protein-ligand docking and molecular dynamics simulation to study ion channels. As part of the research training group Chembion, I am mainly interested in the modulation of these channels by small molecules. To this end, I will investigate the binding of ligands to KCa3.1, CatSper and HCN on the atomistic level.
My other target of interest are Formyl Peptide Receptors (FPR) which are G-protein coupled receptors. During my master's thesis I focused on small-molecule ligands of FPR2 and used metadynamics simualtions to elucidate the binding of those compounds to the receptor.
Menke, J., Massa, J., & Koch, O. Natural Product Scores and Fingerprints Extracted from Artificial Neural Networks. Computational and Structural Biotechnology Journal. 2021, in press. https://doi.org/10.1016/j.csbj.2021.07.032