Welcome to the Homepage of the Institute for Computational Molecular Science and the Michael L. Klein Group



Leucine Transporter Zoom-in

Our group applies principles from quantum mechanics and statistical thermodynamics to model molecular phenomena with computer simulations.

SOR active site with orbitals

We use or adapt 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.

Carbonanotube covered with surfactants

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.

Tesla GPU

Our simulations help interpret experimental results and gain understanding from a microscopic perspective. Thus we are collaborating with researchers from several multi-disciplinary research efforts.



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