Category Archives: Chem_Comp

Chemistry and Computers

When in Pymol, don’t call your model “model”

Sometimes it pays to read the blurb that loads in a textport when software loads. Folks, there is an inherent problems when viewing your Swissmodel results in Pymol. Like many people I usually look away from the screen when I boot a … 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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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

Posted in Chem, Chem_Comp, mac, Pymol, Uncategorized | Tagged , , | 2 Comments

The trouble with Cha (rant for #RealTimeChem)

Among other things, we work with peptides. We make them, assay them, and calculate NMR structures of them. Many of our peptides contain unnatural amino acids or modified amino acids such as thiazoles, oxazoles, and other non proteogenic groups. Most … Continue reading

Posted in Chem_Comp, NMR, Uncategorized | 1 Comment

ChemDraw for iPad mini review

So after a very short hands on – I bought it 2 hours ago, here’s is my summary of the new ChemDraw for iPad. 1) Quick and easy to use chemical drawing package 2) Definitely chemistry only – none of … Continue reading

Posted in Chem, Chem_Comp, tablet | 4 Comments

ChemBioDraw Ultra 12.0.2 released

A new version of ChemBioDraw Ultra has been released. Version 12.0.2 is now available for download from Cambridgesoft for registered users.

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PVM errors

From time to time we run into problems on our cluster with parallel jobs running under PVM. The main scenario is when running GOLD and programs from Openeyes, such as Omega2 and Rocs. Jobs simply die with PVM errors such … Continue reading

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