Dear Geoff,
We have recently begun to use your program to generate electrostatic potential maps for various antimalarials from pdbs (crystal structures) and put from Gauss view but are not yet in a position to publish. It crashes for molecules as large as heme and I am not sure why. Visualizations will appear in a thesis to be published by the end of the year and papers after that. I will let you have whatever we publish then.
Many thanks for providing this useful program.
Fyaz
Dr. Fyaz M. D. Ismail
Medicinal Chemistry Research Group,
Liverpool John Moores School of Pharmacy,
Byrom Street
Liverpool
L3 3AF
United Kingdom
-----Original Message-----
From: Geoffrey Hutchison [mailto:geoff.hutchison@gmail.com]
Sent: 16 May 2012 20:08
To: Avogadro-devel Devel; avogadro-discuss@lists.sourceforge.net
Subject: [Avogadro-Discuss] Avogadro Manuscript
Hi everyone,
We’re currently finishing up a manuscript on Avogadro, to be submitted as part of an upcoming special topic “issue” of J. Cheminformatics. I realized last night, that in submitting to an open access journal, we can let everyone see the article before, during, and after submission:
If you’re interested, please take a look at the PDF and let us know what you think, if you have any comments, etc.
I would particularly be interested to cite published works which use Avogadro in interesting ways. We’ve found some through Google Scholar, but we may have missed others.
http://scholar.google.com/scholar?hl=en&q="http%3A%2F%2Favogadro.openmolecules.net%2F"
Thanks,
-Geoff
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/
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