Category Archives: Chem

Chemistry only or not explicitly computers

Major upgrade to WebCSD – The small molecule crystal structure database

[Update 16th June: Added Note about Pymol 1.8.4] The new version of WebCSD has arrived and with it, a few new important features, such as improved substructure searching, and advanced text searching. The Cambridge Crystallographic Data Centre (CCDC) houses the … Continue reading

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New initiative: The Molecular Sciences Software Institute (MolSSI), based at Virginia Tech. via @ACSPublications

“A new computational chemistry software institute, the first of its kind funded by the National Science Foundation, aims to bring software development in the field up to speed with rapid advances in computer hardware. The Molecular Sciences Software Institute (MolSSI), based at … Continue reading

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ChemDraw, Chem3D dropped from iOS App store

☹️ I missed this one back in January, but I could sense it was coming. CambridgeSoft have dropped the iOS apps ChemDraw, Chem3D, and CDSL from the App Store. (admittedly I hadn’t heard of the last one at all). Together with … Continue reading

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ChemDraw 16.0.1, a maintenance release

Cambridgesoft/PerkinElmer announced a ChemDraw maintenance release of ChemDraw and ChemOffice 16.0.1. Apparently designed principally to address usability on the Mac platform.

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ChemDraw 16: A first look

[Update March 1. ChemDraw 16.0.1, ChemDraw 16.0.1 press release principally addressing stability and usability issues on the Mac platform has been released.] [Update Dec 26. ChemDraw 16 is now internally approved to run under MacOS Sierra. Please read this post … Continue reading

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BBOCS is dead, Long Live QACS? A Brisbane #ozchem conference gets borged

A couple of weeks ago I learned that the Brisbane Biological and Organic Chemistry Symposium (BBOCS) is being discontinued. In it’s place in 2016 there will be held the inaugural Qld Annual Chemistry Symposium (QACS). This symposium will be substantially … Continue reading

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Pymol and very large PDB files. The Zika Cryo-EM structure as a case study

One of my major research interests is the Flavivirus group of viruses. In our work at the University of Queensland we’ve been involved in developing inhibitors of viral proteins associate with Dengue and West Nile viruses. Particularly inhibitors of the … Continue reading

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