1) All-atom Molecular Dynamics (MD) simulations of membrane-bound proteinsRab5 is a molecular switch from the family of small GTPases which is involved in vesicle transport and found on the early endosome membrane. Rab5 shuttles between the cytosol and the membrane in its inactive (GDP-bound) state, whereas solely membrane-localized active (GTP-bound) Rab5 is able to recruit effector proteins. We perform full-atomistic Molecular Dynamics simulations probing Rab5 dynamics in model membranes of increasing complexity.
2) MD simulations of protein-protein interactionsAs a molecular switch Rab5 regulates the membrane recruitment of different proteins. We investigate the interactions between inactive and active Rab5 proteins and their binding partners on a molecular level using full-atomistic MD simulations.
3) Quantum chemical characterization of transition metal complexes as biomimetic model catalysts for the hydrogen evolutionMolecular hydrogen (H2) is considered a potential future energy carrier. In nature, enzymes called hydrogenases produce molecular hydrogen from protons and electrons in archaea, bacteria, and eukaryotes and use the cheap and abundant metal iron (Fe) to accomplish this task. Based on the model of their active sites, biomimetic chemical complexes were synthesized which act as catalysts for H2 conversion. We use quantum mechanical techniques in order to elucidate catalytic reaction mechanisms, reaction kinetics as well as the structure of potential intermediate states.
Since 2013 Ph.D.
Student in the research group „Molecular Simulations and Design“
at the Max Planck Institute for Dynamics of Complex Technical
and Master's programme of „Biosystems Engineering“ at the Otto
von Guericke University Magdeburg
thesis: „Quantum chemical investigation of the hydrogen evolution
reaction of a mononuclear iron(III) dithiolene complex as a
biomimetic model for a hydrogenase“