Re: CCL:Molecular vs. Macroscopic Properties

Hi Tim
 It is possible to correlate the sweetness of molecules with partial
 surface integrals of a surface related function which we call free
 energy surface density (FESD). Our method is in principle an
 extrapolation of the macroscopic free energy of binding or transfer
 to the solvent accessible surface of a molecule.  You can find a
 discussion of the method and an application to sweetness recognition
 of some sucrose derivates in our paper:
 R. Jäger, F. Schmidt, B. Schilling, J. Brickmann, Localization
 and quantification of hydrophobicity: The molecular free energy
 density (MolFESD) concept and its application to sweetness recognition,
 J. Comput.-Aided Mol. Design, 14 (2000) 631.
 I hope this will help you
 Bernd
 Tim Jödicke wrote:
 >
 > Dear CCL's,
 >
 > i need some literature according the relationship of molecular vs.
 macroscopic
 > properties. E.g. the vdW-surface of a molecule and its sweetnes.
 >
 > Thanks in advance
 >
 > tim
 >
 > ********************************************************
 > Tim Jödicke
 > email: jodickt : at : uni-muenster.de
 >   .... my brain hurts!             Terry Gilliam
 > ********************************************************
 >
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 --
  Bernd Schilling <bernds : at : pc.chemie.tu-darmstadt.de>
  Physical Chemistry I, Darmstadt University of Technology
  Petersenstr. 20, 64287 Darmstadt, Germany
  phone: <+int> 49 6151 163746, fax: <+int> 49 6151 164298
  http://www.pc.chemie.tu-darmstadt.de/authors/bernds