Research

Current Work:

  • Molecular dynamics (MD) simulations of biopolymers (DNA, RNA, proteins) and interface systems
  • 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)
  • Spectroscopic studies (QM/MM)
  • Development and application of novel free energy methods for biomolecular systems
  • Specific ion effects
  • Multiscale simulations

Former Work:

  • 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)
  • 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