CO2 capture and release using redox-switchable carboranes has been reported in @jacs.acspublications.org.
The choice of counterions (not shown) of the active species allowed tuning of CO2 binding constants.
🔗 CSD Entry YAFFAR: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
Promotional graphic with image of a computer screen showing a YouTube video of the CCDC software.
We have over 220 videos on our YouTube channel!
Playlists include...
✔️Symmetry operations and elements
⚛️Hydrogen bond visualisation and analysis
👍Protein–ligand docking
🔭Pharmacophore searching
🔎Surface analysis
👉 www.youtube.com/user/CCDCCam...
#Crystallography #CompChemSky
A team working together with CCDC software displayed on someone's laptop.
We’re pleased to announce the launch of a new virtual capacity‑building initiative, developed in collaboration with UNESCO to help expand global access to crystallography education and strengthen research capabilities in solid‑state science.
👉 Learn more and apply by 15 May: ccdc-info.com/4vEr6Qu
Promotional graphic with figure from blog showing a pharmacophore query and reference structure in CSD-CrossMiner.
New updates! 📢
Enhanced CSD-CrossMiner:
✔️Option to save and reload sessions so you can reanalyse results and share searches with colleagues.
✔️New structure sketcher allows you to quickly and simply define chemical substructures without manual SMARTS pattern entries.
🔗 ccdc-info.com/4ccNmcr
Promotional graphic showing the publications graphical abstract.
Nine Mn(II) Schiff base complexes show distorted trigonal prismatic geometries, benchmarked against the CSD.
EPR reveals strongly rhombic electronic structure, driven by ligand‑field asymmetry, not geometry.
Read the full study here🔗 ccdc-info.com/4mpVedU
#Crystallography #ChemSky
Promotional graphic with a molecular visualisation of example results for protein ligand docking with GOLD.
💡Discover how the GOLD software can help in the fight cancer.
Scientists used a drug-repurposing approach to identify non-covalent inhibitors effective against the cancer drug target CRM1.
🔗Find our more: ccdc-info.com/41oT9pb
#DrugDiscovery #Pharmaceuticals #CompChemSky
The first asymmetric synthesis of a mangicol sesterterpene is reported by Maimone et al. in @jacs.acspublications.org.
CSD Entry QAJNID provides unambiguous stereochemical proof of the revised side‑chain configuration.
🔗 dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
The outside of the CCDC building in Cambridge.
Join us for the Cambridge Cheminformatics Network Meeting on 22 April at the CCDC office or on Zoom.
Topics include:
✔️Agentic Analysis Meets Structured Evidence
✔️Chemical Space Docking
✔️Quantum-Mechanical Scoring of Protein-Ligand Interactions
🔗 ccdc-info.com/4mizVv2
#Cheminformatics #CompChemSky
Promotional graphic showing a section of figure 5 from the white paper of the cysteine-481 sulfur link to Ibrutinib.
Covalent ligand docking is faster, easier, and more accurate in GOLD.
Find out what has changed and see example results in this white paper.
Download it here: ccdc-info.com/4bSy8rt
#DrugDiscovery #Pharma #CompChemSky
Promotional graphic with two hexagons showing the protein-ligand docking software in use.
Are you looking for hands‑on training on applying constraints in GOLD to achieve more informed and reliable docking results?
Join our free virtual workshop👉
ccdc-info.com/40xfcJM
#DrugDiscovery #Crystallography #CompChemSky
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Mgwabi Mwambi and Team for the winning project ATOM-VOICE: Inspiring the Next Generation through the Sounds of Structural Science 🙌
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Martin Mbugua and Team for the winning project The 2nd Kenyan Crystallization Contest 🙌
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Kamil Krystian Krzemiński and Team for the winning project Crystal Clear 🙌
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Helen Maynard-Casely and Team for the winning project Crystal-a-con in a Box 🙌 @crystallised-cricket.com
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Alexander Kurtz for the winning project Dots to see structure 🙌
Promotional graphic with trophy icons and raised hands in the CCDC colours.
Congratulations to Consiglia Tedesco and Team for the winning project STEAM in action: a learning pathway in educational robotics applied to materials science 🙌
Promotional graphic with trophy icons and raised hands in the CCDC colours.
The CCDC Engagement Grant winners for 2026 have been announced! 🙌
With this grant, teams from around the world will create resources and activities to promote #Crystallography and #StructuralScience among younger generations.
Read about the winning projects in the thread.👇
🔗 ccdc-info.com/4c842R6
Promotional graphic showing the front cover of the white paper.
In this free white paper, the validated, configurable protein–ligand docking software GOLD is used to compare predicted complex structures using AF2 predicted and X-ray determined protein structures.
🔗 ccdc-info.com/410P1vg
#DrugDiscovery #CompChemSky
A newly developed SPSiP ligand that enables the first Pd‑catalyzed enantioselective alkynylamination of alkenes is reported in @jacs.acspublications.org.
CSD Entry EBECOI reveals a large bite angle and compact, high‑buried‑volume environment.
🔗 dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday
Promotional graphic showing the front page of the white paper.
The GOLD algorithm is well established for protein-ligand docking — but how does it perform with peptides?
This white paper tests its performance with a set of linear peptide-protein complexes from the InterPep1 dataset.
Download it here: ccdc-info.com/4tsPClF
#DrugDiscovery #CompChemSky
Three people stood at the front of the room with people sat down clapping.
Congratulations to Sam Lewis from @europeanxfel.bsky.social for winning the CCDC Chemical Crystallography Prize for Younger Scientists at #BCA2026!🎊
Sam delivered an impressive talk on exploring small‑molecule serial photocrystallography: a fantastic way to close the meeting!
#Crystallography
Promotional graphic showing figure 16 from the publication: an example of successful docking in the crystal structure 3BWM after a poor cavity prediction.
Blind docking is a powerful approach for exploring how ligands interact with proteins without prior knowledge of the binding site. But how reliable are binding pocket prediction tools when used as inputs for docking?
🔗 ccdc-info.com/4c0Ptyy
#CompChemSky
Lecture hall with a presentation on a big screen at the front.
A fantastic talk from Kenneth Harris at the BCA Prize Lecture!🙌
A well‑deserved winner of this year’s prize, Kenneth delivered an insightful and engaging talk exploring powder X‑ray diffraction, insights from solid‑state NMR, 3D electron diffraction, and the dynamic properties of organic materials.
Room of people with a presentation on the big screen and speaker at the front.
📣A couple of highlights from yesterday at the #BCA2026!
💠A moving session remembering George Sheldrick: an outstanding crystallographer and a truly remarkable person.
💠The complementary techniques session including a talk from Emma Hawking, Research Scientist at the CCDC.
#Crystallography
Person stood next to the CSD Leaderboard at the CCDC BCA 2026 stand.
📢 Big shout‑out to George Whitehead who is currently top of the CSD leaderboard! #BCA2026
Lecture hall with a big screen showing a graph and a presenter stood at the front.
A thought‑provoking industrial plenary at the #BCA2026 today from John Helliwell of @manchester.ac.uk.
Our standout moment was when he said, “We lead the world in FAIR data through the CCDC.” 🙌
Learn more 👉 www.ccdc.cam.ac.uk/solutions/ab...
#Crystallography #Pharma
Lecture hall big screen with speaker.
Come and say hello to us at our stand at the BCA Spring Meeting🙌
It was a great start from Dr Samantha Chong, @liverpooluni.bsky.social, who showed why crystallographers are uniquely placed to cut through the hype around AI & bring a critical, evidence‑driven perspective.
#Crystallography #BCA2026
Promotional graphic with a ball and stick representation of a crystal structure from the Cambridge Structural Database.
Are you making the most of structural chemistry data?💎
Through the Cambridge Structural Database, we provide:
⚛️Access to a global repository of organic and metal-organic structures.
🔬Tools designed to turn raw data into scientific breakthroughs.
🔎Educational Support.
#ChemSky #Crystallography
Promotional graphic with a bar chart showing a clear upward trend.
Not every crystal structure ends up in a formal paper—but every structure has value.💠
CSD Communications gives you a direct route to share small molecule structures in the Cambridge Structural Database (CSD).
Deposit your structure at ccdc-info.com/4rzPpfq
#Crystallography #ChemSky
A pair of polymorphs of a persulfurated benzene are reported in @chemcomm.rsc.org.
Their distinct room-temperature phosphorescence colours arise from different molecular conformations in the crystal lattice.
🔗CSD Entry OBICIQ01: dx.doi.org/10.5517/ccdc...
#FeaturedStructureFriday #CompChemSky
