Visualization of COSMO polarization charge densities and logP

Dear Colleagues,
 I like to inform you about novel way of visualizing COSMO polarization charge
 densities and of thermodynamic properties like
 logP on the molecular surface.
 As I pointed out in my COSMO-RS papers (for references see http://www.cosmologic.de)
 the polarization charge density sigma of a
 molecule embedded in a conductor is a very good, local descriptor for molecular
 interactions in solution. Indeed it is an even
 better descriptor than electrostatic potential (ESP), because ESP is rather
 longe-ranging while interactions are more local. As
 an example consider a surfactant with a positively charged head group. ESP shows
 a positive sign on the entire alkane chain of
 the surfactant, although this alkane chain behaves like a normal alkane chain.
 In contrast, the polarization charge density
 sigma shows high polarity on the head group, but describes the alkane chain just
 as a normal alkane chain. As demonstrated in my
 COSMO-RS work, even hydrogen bonding and "hydrophobicity" can be
 described by sigma. Hence sigma is the most important
 interaction descriptor which should be studied on the surface of molecules to
 analyse their physicochemical behaviour.
 Our next release of COSMOtherm will be able to generate high quality VRML
 visualizations of sigma on the molecular surface. Find
 a bunch of example WRL-files on our homepage:
 http://www.cosmologic.de/visual.html
 As COSMO-RS/COSMOtherm calculates physicochemical properties like logP as a
 surface integral of a function of sigma, it is
 trivial for us to visualize any such property on the molecular surface. Thus you
 can study such properties as a function of
 chemical structure and of conformation, without any restriction by missing
 fragments. Examples for logP are given on the
 homepage as well.
 Have fun with the colorful pictures.
 Best regards
 Andreas Klamt
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 Dr. Andreas Klamt
 COSMOlogic GmbH&CoKG
 Burscheider Str. 515
 51381 Leverkusen, Germany
 Tel.: 49-2171-73168-1  Fax: ...-9
 e-mail: andreas.klamt ^at^ cosmologic.de
 web:    www.cosmologic.de
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