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• Artificial Intelligence as a "booster" for molecular research
  In the new "SIMPLAIX" collaboration, researchers from HITS, Heidelberg University, and Karlsruhe Institute of Technology (KIT) are addressing challenges in the simulation of biomolecules and molecu...

• New computational method for drug discovery
  HITS researchers developed tauRAMD, a tool to predict drug-target residence times from short simulations. The method is illustrated on the cover page of July 2018 issue of the Journal of Chemical T...
• Protein analysis: Less is more
  CONAN to the rescue! The new software-package for molecular dynamic simulations compresses 3D data to contact maps and helps to analyze protein structures. The tool developed at HITS CONAN (CONtact...

• Tracking down the origins of gold
  The European Research Council has awarded HITS astrophysicist Andreas Bauswein an ERC Starting Grant worth approximately 1.5 million euros. Using computer simulations, the aim of the project is to ...

• Small change for a big improvement - halogen bonds and drug discovery
  Halogen bonding has been applied in crystal engineering, materials research, and nanotechnology for some time. Scientists from the Heidelberg Institute for Theoretical Studies (HITS) and the Czech ...