Our group applies principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations. We use existing software to perform ab initio electronic structure calculations, all-atom and coarse grained classical molecular dynamics and Car-Parrinello and Born-Oppenheimer ab initio molecular dynamics simulations.

We also develop new techniques and program code for new hardware like GPGPUs and multi-core CPUs and specific complex problems, for example to enhance sampling of rare events, and develop parameters for realistic coarse grain modeling of meso-scale biophysical applications. Our simulations help interpret experimental results and gain understanding from a microscopic perspective.