Jason Cole CCDC

So, is it true? In the words of Porky Pig, is it ‘That’s all folks’ for protein crystallography? Is it, in this, the 50th year of the Protein Data Bank (PDB), time to turn off the wwPDB lights? Have the computational modellers got our backs now? 

The following blog summarizes my presentation on Crystal Structure Prediction (CSP).

We've added a range of new central groups and contact groups to IsoStar in the 2020.3 CSD Release.

Registration opened today for the 7th CSP Blind Test - the leading challenge in crystal structure prediction. In 1988 Nature editor John Maddox called it "one of the continuing scandals in the physical sciences" that we could not take a 2D molecular structure and predict it's 3D form. This particular puzzle in computational science continues to challenge some of the best practitioners and developers of computational chemistry. Although tech giants have been turning their hand to scientific problems like protein folding, CSP is a very different kind of problem, and might just be a tougher nut to crack.

The field of Crystal Structure Prediction (CSP) has grown dramatically over the last few decades, but today I want to highlight a recent paper which takes a new approach. The recent publication from Montis et al makes use of new informatics tools to assess surface roughness (rugosity) and proposes a relationship between this and ease of crystallisation. 

We are delighted to announce that we have renewed our partnership with the University of Cambridge as University Partner Institute. This agreement means CCDC will continue receiving and supporting graduate students with their studies and research in collaboration with the University of Cambridge.

On 16^th June news outlets around the world reported the fantastic results seen in trials using dexamethasone in critically ill COVID-19 patients. This quick briefing explores the chemistry and history of this compound, and what could be coming next.

Since my last article almost 2 weeks ago progress has been made on several projects, so I wanted to provide a quick update.

The CCDC is actively seeking areas where we can assist in the fight against the nefarious SARS-Cov2 disease currently taking hold around the world.

We’ve already started committing to research time and have noted several collaborative efforts.

Love it or hate it, Excel is extensively used in industrial settings. Often folk like to use Excel to analyse the results of their work generated from some script or workflow.  The usual workflow is to dump out a CSV file and load this into Excel, but sometimes this is somewhat inefficient. (How many times have you dumped a CSV file, loaded it, re-filtered it etc. etc. only then to discover that maybe the output needs one extra field you should have added, so you end up repeating the analysis run with a small script change and then going through all the steps on loading the Excel file again. If you end up doing this a lot, it gets inefficient!).