Category Archives: Uncategorized

The long and winding road to a published paper (and lovely crystal structures)

Dedicated to Professor Allan White 1938 – 2016   This years theme #ChemTogether is all about our chemistry community.  I’ve chosen this year to talk about our recent paper and how it came to be, and the people involved. This paper … Continue reading

Posted in Uncategorized | Leave a comment

ChemDraw 17: Faster editing, new features, still works with Word

Hands on with ChemDraw 17 Continue reading

Posted in Chem, ChemDraw, mac, software, Uncategorized | Tagged , , , | 30 Comments

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

Posted in Chem, software, Uncategorized | Leave a comment

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

Posted in Chem, software, Uncategorized | Leave a comment

ChemDraw 16, a second look: Running under MacOS Sierra

[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.] A quick update on my earlier post. I have managed to get ChemDraw 16 running on MacOS 10.12.1 Sierra. … Continue reading

Posted in Uncategorized | 2 Comments

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

Posted in Chem, ChemDraw, mac, Twitter, Uncategorized | 3 Comments

Why I unfollowed @scienmag

Update 20th December 2017. @Scienmag appears to have been taken down for violating Twitter’s T&Cs. More when I find more. Been several comments from Scienmag supporters recently in the comments so it’ll be interesting to see if they stick around. … Continue reading

Posted in Uncategorized | 12 Comments

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

Who was the hardest Bond? A Chemical Perspective

Opinions vary wildly on the internet indeed as elsewhere about who was the best James Bond. From die-hard Sean Connery fans to those who swoon over a buff Daniel Craig. Today I take a look at the Bond phenomenon. Not … Continue reading

Posted in Uncategorized | Leave a comment

Twitter deliberately makes it hard to remove even trivially obvious imposter accounts. My experience.

Over the course of the last several months, I have been involved in a protracted and ultimately futile attempt to have impersonator accounts shut down on Twitter. I noticed back in October that around September 2014, someone had scraped my … Continue reading

Posted in Uncategorized | Leave a comment