Welcome to our November newsletter bringing you news and updates from the home of structural science. This month, we invite you to learn about crystal engineering at our upcoming "What's Up" webinar and the basics of analyzing molecular geometries using Mogul with our latest on-demand CSDU module. We have new blogs about using the CSD MOF Subset to optimize materials for VOC recovery, the beautiful results of a cross-disciplinary workshop on photographing crystals, and much more! Two reminders for academic colleagues:
Please renew your academic licence by 15th December 2022.
The submission deadline for our PhD programme is 28th February 2022.
The CCDC team
Academic licences must be renewed by 15th December
It's that time of the year when academic sites must renew their licences. Licence holders should have received a quote and instructions. If you don't have this, please contact admin@ccdc.cam.ac.uk. Make sure to renew as soon as possible to avoid any service disruptions.
"What's Up" webinar: 20th January
Our popular webinar series returns for 2022. At our "What's Up" webinars, we share news and updates on CSD software with live demonstrations from our scientists. Join us on 20th January at 16:00 (GMT) when our theme is: Crystal Engineering.
New CSD Subsets and UI improvements in the 2021.3 CSD Release
Expanded and improved structure editing in the 2021.3 CSD Release
We sponsor a number of PhD students each year as part of our charitable mission to advance science for the public good. You can learn more about the programme here. Please share the information with any potential candidates you might know.
28th February: submissions welcomed.
March 2022: submissions reviewed.
March–April 2022: positions confirmed.
Latest Blogs
CSD in Action:
Optimizing metal-organic frameworks for the recovery of volatile organic compound emissions
Researchers at Tianjin University used the CSD MOF Subset to optimize materials for the recovery of volatile organic compound emissions. They predict this will lower common related operating expenses from $1.28–2.24 per kg to $0.41–0.54 per kg.
Did you know we offer a set of 800 chemical structures for free use in teaching key chemistry concepts? These chemical structures have been carefully selected to help you teach core concepts, including chemical functional groups, chirality, isomerism, drug molecules, and more. In this blog, see how these structures can help students learn structural science.
Alexandru Moldovan, Junior Research and Applications Scientist at CCDC, recently hosted a class of photography students at a cross-disciplinary workshop to image crystals and light. In this blog, we share the beautiful photographs from the session and thoughts from the students on the benefits of combining science and art!
CSP Blind Test Structure Reveal Target XXVII— optoelectronic system
Since 1999, the CCDC has held Crystal Structure Prediction (CSP) Blind Tests to see if the community's best CSP methods can predict a molecule's 3D crystal structure based only on its 2D molecular structure. In this blog, we release another of the test 2D structures for our current Blind Test. View the structure and learn more about the difficult challenge these researchers face.
Every year, the World Health Organization celebrates World Antimicrobial Awareness Week (WAAW), which aims to increase awareness of global antimicrobial resistance to help stop the emergence and spread of drug-resistant infections. The CCDC took part in this global campaign by looking at antimicrobial structures in the CSD, as well as how computational and experimental chemists leverage the data to develop new therapeutics. Read the blog to find out more.
CSDU new module
Analysing molecular geometries 101: basics of Mogul
CSDU is our free, on-demand e-learning suite designed to help you get the most from your CSD licence. Each module follows the format: Watch, Try, and Test. In our newest module, you can watch, try, and test your skills on using Mogul to assess the geometry of a molecule. During the session, you will learn:
How to run a geometry check using Mercury.
How to launch Mogul from Mercury.
How to interpret the results obtained.
How to restrict the geometry check to a specific feature of a molecule loaded.