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:geo...@pitt.edu] 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: https://github.com/avogadropaper/avogadropaper/raw/master/AvogadroPaper/AvogadroPaper.pdf 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=%22http%3A%2F%2Favogadro.openmolecules.net%2F%22 Thanks, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss ________________________________ Important Notice: the information in this email and any attachments is for the sole use of the intended recipient(s). If you are not an intended recipient, or a person responsible for delivering it to an intended recipient, you should delete it from your system immediately without disclosing its contents elsewhere and advise the sender by returning the email or by telephoning a number contained in the body of the email. No responsibility is accepted for loss or damage arising from viruses or changes made to this message after it was sent. The views contained in this email are those of the author and not necessarily those of Liverpool John Moores University. ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
