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Molecular Modeling :: Projects :: Former Projects (2)


Enantioselective Recognition




Enantioselective Recognition

Enantioselective Recognition: Towards the Separation of Racemates

A new approach using chiral host compounds is used to physically discriminate between the two enantiomers of a racemate. In close collaboration with synthetic, supramolecular and combinatorial chemists, a path for the rational design of new host compounds will be suggested on the basis of molecular modelling (Monte-Carlo and molecular dynamis simulations), virtual screening and ligand binding free energies and quantum chemical calculations.

For an illustration of the impact of the research project, please follow the link.

 


Partners:

  • Professor Jeremy D. Kilburn (University of Southampton, UK)
  • Professor Antony P. Davis (University of Bristol, UK)
  • Professor Johannes de Vries (DSM, Geleen, The Netherlands)
  • Professor Javier de Mendoza (Universidad de Autonoma de Madrid, Spain)
  • Professor Christian Roussel (Université Marseilles, France)
  • Professor Cesare Gennari (Universita' di Milano, Italy)

Support given by:
European Commission, Fifth Framework Programme „Improving the Human Research Potential and Socio-Economic Knowledge Base“