Q: Surface presentations

Johannes Zuegg zuegg at fochsg03
Wed Jan 10 06:36:12 EST 1996

Dear Net,

I am nearly at the end of my PhD project and now I am working on
publishing my results but run into some problems you may help with : 

I wanted to display a own-calculated property (like pharmacophor interests
or by GRID interaction energies) on a surface of the binding site of an
enzyme and add calculated substrates as line presentations. 

I used MOLCAD within SYBYL by generating a Connolly surface only for the
interesting part of the enzyme and tried to color it by using the
<propsld> program as I have been told by the Tripos support but got only
colors by deepness and not by property. After no responce from the main
author in Germany I tried to color the corresponding atoms and using the
<color by atomcolor> command in MolCad but with the result that the color
on some areas were not the same as for the corresponding atom. The result
was not unique color areas, and additionally I had only 8 colors (values)
to choose from. 

My question is (to Sybyl-User and others): 

Does anyone have a suggestions or reference or something on how
generating a surface-presentation of a part of an enzyme and color it by
own properties? 

I know Grasp but, apart that it is quite expensive, Can Grasp do it?  Are
there other low budget programs ? 

Many thanks in advanve for the help

Johannes Zuegg

 Institute for Organic Chemistry     Tel  :      +43 [0]316 873-8746
 University of Technology Graz                                  8939 
 Stremayrgasse 16                    Fax  :      +43 [0]316 873-8740
 A-8010 Graz                         EMail: Zuegg at orgc.tu-graz.ac.at
 Austria                             Http :   www-orgc.tu-graz.ac.at

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