Computer-Aided Molecular Design

We perform contract research and solve problems with state-of-the-art computer-aided molecular design (CAMD).  To promote R+D we build on the customer's existing knowledge and data, extend and complement those by modelling and/or simulation techniques to extract a maximum of new information by elaborate data analysis methods.

© Fraunhofer SCAI

Our multidisciplinary, permanent staff uses our custom-tailored modeling tools for efficient CAMD-guided product and process development:

  • quantitative structure-property relationships (QSPR)
  • group contribution methods (GC)
  • data mining methods
  • molecular dynamics simulations (MD)
  • monte carlo simulations (MC)
  • quantum mechanical calculations(QM)
  • computational fluid dynamics (CFD)

Our expertise comprises

  • big data analysis
  • design and optimization of new materials
  • software development of simulation tools
  • application of these tools to simulate polymers, biomolecules as well as molecular and ionic liquids
  • professional knowledge transfer between university and industry