Research
Current Work:
- DNA repair mechanisms
- Cancer-specific activation of prodrugs
- Ion channels
- Erlangen National High Performance Computing Center (NHR@FAU)
- Molecular dynamics (MD) simulations of biopolymers (DNA, RNA, proteins), organic molecules and materials/interface systems
- Force field parameters for nonstandard DNA/RNA bases, nucleotides, amino acids and organic molecules/ligands
- Simulating spectroscopic properties of DNA/RNA-dye (or DNA/RNA-spin-label) conjugates: fluorescence resonance energy transfer (Förster energy transfer, FRET) and EPR (PELDOR/DEER)
- Development and application of novel free energy methods for biomolecular systems (FEP, TI)
- QM/MM simulations
- Multiscale simulations
Former Work:
- Tautomers of (artificial) DNA bases
- “Solar technologies go hybrid” (SolTech)
- “Chemistry in live cells” (Emerging Fields Initiative of the Friedrich-Alexander-Universität Erlangen-Nürnberg)
- Specific ion effects
- Molecular dynamics (MD) simulations of nanoparticles
- Multiscale QM/MM free energy calculations
- IntBioSim: An integrated approach to multi-level biomolecular simulations
- Simulating spectroscopic properties of proteins: fluorescence resonance energy transfer (FRET)
- Spectroscopic studies (QM/MM)
- Combined molecular dynamics and QM/MM on high performance computers
- Computational studies of the Tet-repressor/tetracycline system
- Molecular dynamics of protein systems
- QM/MM docking