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CCDC Cambridge @ccdc.cam.ac.uk · 18h

📊 Using thousands of structures from the Cambridge Structural Database (CSD), researchers have built ELECTRUM — a 2D fingerprint for transition-metal complexes that predicts coordination & oxidation states with high accuracy.

🔗 ccdc-info.com/43OFnxr

#Chemistry #MaterialsScience #Data

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CCDC Cambridge @ccdc.cam.ac.uk · 1d

⏰This Thursday!

Crystallographers and Solid Form Scientists, sign up for this week's webinar to get an overview and demonstration of the new functionality for optimizing crystal structures in Mercury.

🔗 attendee.gotowebinar.com/register/847...

#ForceFields #Crystallography

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CCDC Cambridge @ccdc.cam.ac.uk · 4d

From the UIUC, three coordinate mononuclear palladium(i) halide complexes (@jacs.acspublications.org).

Rarely isolated, these structures are proposed as critical intermediates in photochemical Pd chemistry.

🔗 CSD Entry EQOLOP: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #CompChemSky

Reposted by CCDC Cambridge

RCSB Protein Data Bank @rcsbpdb.bsky.social · 5d

Celebrating 60 Years of Research and Education with Small Molecules with the @ccdc.cam.ac.uk

EDUCATION CORNER: Celebrating 60 Years of Research and Education with Small Molecules by CCDC

The Cambridge Crystallographic Data Centre is a global leader in structural chemistry data, software, and knowledge for materials and life sciences research and development.

cdn.rcsb.org

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CCDC Cambridge @ccdc.cam.ac.uk · 5d

🤔There are only a handful of commercial MOF products, yet over 100,000 known MOF structures... So what factors are stopping MOFs from reaching their full potential?

Read the blog🔗 ccdc-info.com/3WS2PWI

#MOFs #FunctionalMaterials

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CCDC Cambridge @ccdc.cam.ac.uk · 6d

Working with #MOFs? Are you aware of our porous materials research features? 👀

Simulate powder patterns and modify them for multiple wavelengths, calculate void space and solvate volume, use the Pore Analyser tool, and much more!

🔗 ccdc-info.com/4gXHlkB

Porous materials research features summary infographic showing examples of MOF visualization and analysis.

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CCDC Cambridge @ccdc.cam.ac.uk · 7d

❓What are the current biggest challenges to bringing MOF-based technologies to market?

This is just one of the questions that will be asked to our panel of #MOF experts from industry and academia in the upcoming Frontiers in MOFs webinar.

👉 attendee.gotowebinar.com/register/482...

#CompChemSky

Promotional graphic with a polyhedral depiction of a packed MOF structure (CSD Entry WEMBUN) with water and ethanol solvate molecules removed as well as photos of the 5 panellists.

CCDC Cambridge @ccdc.cam.ac.uk · 8d

You can now geometry optimize crystal and molecular structures using a range of force fields.

Join our webinar on November 13th to see a live demo of the Crystal Optimiser and the Molecule Optimiser in action.

🔗 Read the blog: lnkd.in/ewH8Ghbk

👀Register for the webinar: lnkd.in/ehB45sFg

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CCDC Cambridge @ccdc.cam.ac.uk · 11d

The first crystalline Bi(II) radical anion has been reported by @joshabbenseth.bsky.social and co-workers in Angewandte Chemie.

Spectroscopic analysis revealed localization of the unpaired electron at the bismuth centre.

🔗 CSD Entry OPESOV: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 12d

In this work, the CCDC’s protein-ligand docking software, GOLD, was used to perform docking studies on selective ligands for a receptor involved in glutamate regulation, revealing the binding mode of the inhibitor XAP044.

Learn more 🔗 ccdc-info.com/47qsDhF

#DrugDiscovery #CompChemSky

Promotional graphic with a cartoon computer screen showing the GOLD software.

CCDC Cambridge @ccdc.cam.ac.uk · 13d

Find key interactions during early-phase #DrugDiscovery🌟

"Ensemble Hotspot Maps”, powered by the CSD, offer an automated and quantitative method for informing the design of compound selectivity across protein families.

Read the white paper to learn more 🔗 ccdc-info.com/47zJheV

Promotional graphic with a 3D molecular visualization of a protein-ligand complex. On the left, there’s a ribbon model of a protein structure in grey, with a blue box highlighting a specific binding site. On the right, a zoomed-in view displays the binding site in more detail — showing a ligand molecule bound within the protein pocket.

CCDC Cambridge @ccdc.cam.ac.uk · 14d

This Crystal Growth & Design @pubs.acs.org article presents an altered method for molecular crystal structure prediction.

By adapting a structural similarity kernel, the authors show better interpretability and lattice energy predictions.

📄 doi.org/10.1021/acs....
💎 #CrystalStructurePrediction

Promotional graphic showing the graphical abstract from the publication.

CCDC Cambridge @ccdc.cam.ac.uk · 14d

Learn how to optimise and calculate lattice energies of crystal structures, as well as CSD-derived scores of molecular geometries extracted from crystal structures, in this upcoming webinar.

📅Thursday, 13th November 15:00 (GMT)/ 10:00 (EST)
🔗 attendee.gotowebinar.com/register/847...

#CompChemSky

CCDC Cambridge @ccdc.cam.ac.uk · 18d

A novel carborane-based 2D #MOF that exhibits exceptional C₂H₂/CO₂ separation performance is reported in @pubs.acs.org.

CSD Entry MUTCIR features a unique wavy sql layer with pores precisely tuned for C₂H₂ adsorption.

🔗 dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 19d

Want to learn more about how to use our tools? Check out our YouTube video playlists for step-by-step support.

➡️ www.ccdc.cam.ac.uk/community/training-and-learning/ccdc-videos

If there is anything else you would like to see in these videos, please let us know. 💭

#Crystallography #CompChemSky

Promotional graphic with a screenshot of a video playlist featuring CCDC software.

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CCDC Cambridge @ccdc.cam.ac.uk · 20d

🌟 MOF Expert Panel Confirmed 🌟

Join our expert panel from both academia and industry for an inside look at the tools, trends, and collaborations shaping the future of #MOFs.

👉 attendee.gotowebinar.com/register/482...

#ChemSky #PorousMaterials #FunctionalMaterials

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CCDC Cambridge @ccdc.cam.ac.uk · 21d

Senior medicinal chemist group leader, Gilles Ouvry of NRG Therapeutics, uses the CSD and CCDC software as a source of inspiration for #DrugDesign.💡

Learn more about how to search, visualize, and analyse known small molecules 👉 www.ccdc.cam.ac.uk/solutions/by-use-case/search-known-small-molecules/

Promotional graphic with quote in a box with large quotation marks.

CCDC Cambridge @ccdc.cam.ac.uk · 21d

🎵 Sound-controlled crystals?

In a recent Chemical Communications publication, researchers have discovered that low-frequency audible sound can steer which polymorphs form during crystallisation. A game-changer for #Pharma & #MaterialsScience!

👉 pubs.rsc.org/en/content/a...

#Crystallography

Promotional graphic with a sound wave and ball and stick representations of CSD entries AMBACO07 and AMBACO05.

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CCDC Cambridge @ccdc.cam.ac.uk · 25d

Fresh on the heels of last week's announcement of the Nobel Prize in Chemistry 2025, check out this article!

Don't miss the visual representations of how the number of #MOFs deposited in the CSD has evolved, as well as the number of MOFs deposited in the CSD by each of the Nobel laureates.👀

Chemistry World @chemistryworld.com · 27d

Julia Robinson spoke to Stuart Batten – Richard Robson's first PhD student to work on coordination polymers – and also had the pleasure of discussing the award-winning work behind this year's Nobel prize with none other than Nobel laureate Susumu Kitagawa.

How the pioneers of metal-organic frameworks won the Nobel prize

From wooden models to thousands and thousands of structures, Julia Robinson tells the story of how Richard Robson, Susumu Kitagawa and Omar Yaghi won the 2025 Nobel prize in chemistry

www.chemistryworld.com

CCDC Cambridge @ccdc.cam.ac.uk · 25d

From the University of Osaka, a carbon nanoring featuring alternating anthracene and phenylene groups (@jacs.acspublications.org).

Due to ring strain, the anthracene units are bent and the molecule has a quinoidal structure.

🔗 CSD Entry ENIHES: dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 26d

Hi @ntumanovxray.bsky.social, the cut-off date for #CSDWrapped stats is actually today, so you were spot on asking now. 😊

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CCDC Cambridge @ccdc.cam.ac.uk · 26d

We’re pleased to welcome Prof. Armando Albert from the Department of Crystallography and Structural Biology at CSIC, who will be presenting at our upcoming Virtual Workshop on How to Use the Docking Software GOLD.

📅 4th November
⏰ 15:30 BST

Register: www.ccdc.cam.ac.uk/community/ev...

Banner for a free virtual workshop on using GOLD docking software for virtual screening simulations, hosted by CCDC on 4th November. Includes event times in GMT, EST, and CET, and a ‘Register Now’ button.

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CCDC Cambridge @ccdc.cam.ac.uk · 27d

💡A picture is worth a thousand words.💡

The software Mercury offers a selection of tools that help you visualize complex concepts of crystallography in crystal structures, and highlight structural features for upcoming publications.

Find out more: 🔗 ccdc-info.com/4eBeb84

#Crystallography

Promotional graphic with five circles each containing a 3D visualization of a structure produced using Free Mercury.

CCDC Cambridge @ccdc.cam.ac.uk · 27d

The 6th Pharma Crystallization Summit is coming soon, and we’ll be there 🙌

It’s a fantastic opportunity to connect with drug developers and crystallization experts from both academia and the pharmaceutical industry.

📆19-21 October
📍New Jersey, USA
🔗 crystallizationsummit.com

Promotional graphic with a background of different forms of pharma tablets.

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CCDC Cambridge @ccdc.cam.ac.uk · Oct 10

Can you inspire others with your love of #Crystallography or #StructuralScience? ✨

The CCDC Engagement Grant deadline is this Sunday!
👉 www.ccdc.cam.ac.uk/community/ccdc-for-the-community/awards-and-sponsorship/ccdc-engagement-grants

#ChemSky

Promotional graphic with different coloured hands in the air.

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