Welcome to our September newsletter bringing you news and updates from the home of structural science. We're excited to announce the latest CSD software release that includes a new tool to assess the impact of hydrogen bonding on solid form stability and advances in pharmacophore-based data mining in CSD-CrossMiner. As the CSD continues to grow and thrive we highlight our journey to make the database “FAIR” and reflect on the career of a great supporter of the CCDC – Jack Dunitz, an inspirational crystallographer and scientists who has died at 98. You can register for our new series of virtual workshops below with sessions targeted at both new and more advanced users. Read on for this and more.
The Aromatics Analyser tool in Mercury allows you to quantitatively assess aromatic ring interactions and their contribution to the stability of a crystal structure. In this blog, we explore why that's so important with ibuprofen and benzoic acids as examples.
In September, we released a new CSD Data update that includes 16,688 new organic and metal-organic experimentally determined structures (17,283 new entries) and increases the total size of the CSD to over 1,129,000 structures (1,152,000 entries).
Remembering Jack Dunitz—crystallographer and pioneering scientist
We were deeply saddened to hear Jack Dunitz passed away. Jack was a brilliant crystallographer and scientist, teacher, and supporter of the CSD. He was one of the first governors (now trustees) of the CCDC, providing leadership and oversight of our growth and charitable goals from 1987 to 1999.
CSD in Action: achieving the largest possible mobility of organic semiconductors
Here we highlight a paper in which researchers used the CSD to identify high-mobility compounds for use in semiconductors. They also present a scalable computational approach for discovering new materials, which constitutes a two-order magnitude expansion of the commonly computable landscape.
Published in Nature's Scientific Data in 2016, the FAIR data principles stand for findability, accessibility, interoperability, and reusability of data for both humans and machines. Here we highlight how CCDC supports the FAIR data principles. Read more
If you'd like to contribute your stories or research to our monthly newsletter, please don't hesitate to get in touch at hello@ccdc.cam.ac.uk.
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