Subject: molecular surfaces online

From: Frank Oellien <[email-masked]>
Date: Wed, 31 Jan 2001 15:23:43 +0100

Dear Computational Chemists,

the ChemVis project is pleased to announce a new online service for
calculation and visualization of molecular surfaces and electrostatic
potentials - MolSurf.

http://www2.chemie.uni-erlangen.de/services/molsurf/

MolSurf is able to calculate and visualize molecular surfaces as VRML
scenes.
Our service supports three methods of input chemical structure data:
Molecular editor,
SMILES String,
direct loading of structure files (with surface information).

The most easiest way to create a new structure is to use the JME
Molecular Editor (courtesy of Peter Ertl, Novartis). Users who are
familiar with the SMILES format can also input the SMILES String by
hand.
The third input possibility is useful for people with structure files on
their disk. They can select their structure file by clicking the button
in the main frame. In the moment we only support the VAMP file format.
The computation of 3D coordinates is done by the CORINA program (Prof.
Gasteiger).
The computation of the surface information is done by the VAMP program
(Dr. Clark).

Please send us other file formats that contain surface information. This
helps us to enlarge the number of file formats that can be read and
visulized by our service.

Please inform us, when problems occur.

With regards

Frank Oellien

--
Computer-Chemistry-Center and Institute of Organic Chemistry
University of Erlangen-Nuernberg
Naegelsbachstrasse 25, D-91052 Erlangen (Germany)
Tel (+49)-(0)9131-85-26579  Fax (+49)-(0)9131-85-26566
email: [email-masked]
WWW  : http://www2.ccc.uni-erlangen.de/oellien/
       http://www2.ccc.uni-erlangen.de/ChemVis/