Max-Planck-Institut für Informatik
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informatik
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Computational Chemistry

One of the main problems in the field of supramolecular chemistry and molecular recognition is the development of novel artificial (synthetic) receptors. A major long-term goal in supramolecular research is the complete de-novo design of highly specific host molecules for given guests. Our research aims to provide experimenters with computational tools for tailored design of artificial receptors.

In our project first we want to focus on the development of methods, that reliably predict the conformation of molecular receptor-ligand complexes. We base our methods on algorithms that have been developed for the protein-ligand docking tool FlexX. Although most artficial receptors are designed to be relatively rigid - rigidity confers specifcity and higher binding affinity, since entropic costs of binding are minimal - the residual flexibility is an important feature of many artificial receptors and has to be considered in reliable structure prediction of general receptor-ligand complexes.

Our methods together with new developments of our cooperation partners - Institute of Theoretical Chemistry, Heinrich-Heine-University Düsseldorf and Institute for Computer Science, Ludwigs-Maximilians-University Munich, will lead us, to implement methods for both, de-novo design and rational optimization in future.

References

  1. Steffen, A., Kämper, A., Lengauer, T.
    FlexR - Development of a new tool for predicting the structure of host-guest complexes
    2nd Summer School "Medicinal Chemistry", Regensburg, Oct. 5-7, 2004 and
    Jahrestagung der DPhG 2004
    , Regensburg, Oct. 7-9, 2004
  2. Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, Thomas Lengauer
    Docking of Ligands into Artificial Receptors
    Annual Meeting of the German Chemical Society, Würzburg, Germany, Sep. 23-29, 2001 and
    37th Symposium for Theoretical Chemistry (STC2001), Bad Herrenalb, Germany, Sep. 23-27, 2001.