Subject: Re: CCL:Molecular vs. Macroscopic Properties

From: Bernd Schilling <[email-masked]>
Date: Fri, 12 Jul 2002 10:46:09 +0200

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: [email-masked]
>   .... my brain hurts!             Terry Gilliam
> ********************************************************
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--
 Bernd Schilling <[email-masked]>
 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