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CCDC Cambridge @ccdc.cam.ac.uk · 14h

No need to waste time with filtering ⏰...search for only what you are interested in using CSD subsets.

Learn how to use CSD subsets, including how to view, search, and access them, with this handy 6-minute video.📽️

🔗 www.youtube.com/watch?v=uDom...

How to: Use Cambridge Structural Database Subsets

YouTube video by CCDCCambridge

www.youtube.com

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Reposted by CCDC Cambridge

PSDI - Physical Sciences Data Infrastructure @psdi-uk.bsky.social · 16h

The CSD can be used to guide molecular and materials design by comparing features of new molecules and materials against what has been experimentally observed to identify areas of risk or strategies for optimisation.

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CCDC Cambridge @ccdc.cam.ac.uk · 1d

Not all structures in the #CSD are relevant to your work?🤔

CSD Subsets, like the #MOF Subset, enable quick & efficient searching of only entries that have certain characteristics/applications or are the best representative of each unique polymorph.✔️

🔗 ccdc-info.com/3VR38AI

Promotional graphic showing a MOF crystal structure and the drop down menus used to give you the MOF subset in CCDC software.

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CCDC Cambridge @ccdc.cam.ac.uk · 1d

⌛Just a few days left to apply⌛

Don't miss your chance to apply for a CCDC Engagement Grant. Applications close on October 12th

Got an idea or project that could make a difference?
👉 Learn more and apply here: ccdc-info.com/3VJSXhi

#ChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 1d

Are you looking to improve your skills in virtual screening?

During this virtual workshop, you will learn how to use the Hermes graphical user interface and how to set up and run a virtual screening campaign using GOLD.

Register now for free: ccdc-info.com/3Jxs8K9

#DrugDiscovery #CompChemSky

Promotional graphic showing someone on a laptop using the CCDC software.

CCDC Cambridge @ccdc.cam.ac.uk · 5d

You can now geometry optimise crystal structures and molecular structures using a range of general-purpose force fields.

👀Join this webinar for an overview and demonstration of this new functionality!

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

#CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 5d

Sánchez et al. report in @angewandtechemie.bsky.social the creation of nanogloves — macrocycles with a deep-cavity that snugly bind fullerenes like a baseball in a glove.⚾

CSD Entry EJITAW shows the C60 is stabilised by strong C–H···π interactions.
🔗 ccdc-info.com/4gQqiRf

#FeaturedStructureFriday

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CCDC Cambridge @ccdc.cam.ac.uk · 7d

Reported in National Science Review, Z. Li et al. have created the first metal–organic framework (MOF)-based artificial neuron that uses real dopamine to tune spiking in aqueous environments.

🔗 ccdc-info.com/46xgkRw

#MOFs

Promotional graphic with a figure from the publication describing a MOF neuron.

CCDC Cambridge @ccdc.cam.ac.uk · 8d

We're excited to announce that Prof. Elena Simone of Politecnico di Torino will be the special guest speaker at our upcoming virtual workshop.

She will present on "Predicting Particle Quality Attributes of Organic Crystalline Materials Using Particle Informatics".

Register: ccdc-info.com/4gIsF8H

Promotional graphic with a photo of the guest speaker and an image of a laptop screen with particle informatics software on screen.

CCDC Cambridge @ccdc.cam.ac.uk · 9d

💡Understand symmetry in #crystallography with this three-step approach!

Learn the key concepts of symmetry in molecules before diving deeper into symmetry in crystals, plus access our resources and tools to help you visualize symmetry elements in a structure.

🔗 ccdc-info.com/4gJGiVp

#iTeachChem

Blog promotional graphic with diagrams showing the different symmetry operations for the molecule of water. Identity, E, present in all the molecules; rotation, C2, with a twofold rotation axis; and
two reflections, σv, with a mirror plane coincident to the plane where the water molecule lies, and one perpendicular to the latter.

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CCDC Cambridge @ccdc.cam.ac.uk · 12d

From @maxdietz.bsky.social and Simon Aldridge’s group, an example of a main-group tin-carbonyl complex (@science.org).

Above 0 degrees Celsius, this CO complex rearranges to form a tin carbene complex.

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

#FeaturedStructureFriday #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 13d

The #DrugDiscovery & #BigTech panel webinar discussion is TOMORROW!

Our expert panel will debate the opportunities, pitfalls, and possible collaboration opportunities that Big Tech will bring to the drug discovery sector.

Can't make it? Register to be sent the recording.

🔗 ccdc-info.com/3FVzTbE

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CCDC Cambridge @ccdc.cam.ac.uk · 14d

👁️In this study, researchers have developed a method for the detection of lysozyme via a wearable Eu-Dy #MOF gel fluorescence probe. This allows for fast, non-invasive eye health monitoring with just the MOF-based eye patch and a smartphone app.

🔗 ccdc-info.com/4gqhQIe

Promotional graphic with a cartoon eye with tears, eyepatch and hand holding a smart phone.

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Reposted by CCDC Cambridge

Crystallography Reviews @cryst-rev.bsky.social · 15d

🚨New review online - a deep dive into the stacking interactions of organometallic sandwich compounds 🥪💠using the Cambridge Structural Database @ccdc.cam.ac.uk

www.tandfonline.com/doi/abs/10.1...

Stacking interactions of organometallic sandwich and half-sandwich compounds: crystallographic evidence and quantum chemical support

This review provides crystallographic insight into stacking interactions between aromatic ligands in organometallic sandwich and half-sandwich compounds obtained by analyzing all crystal structures...

www.tandfonline.com

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CCDC Cambridge @ccdc.cam.ac.uk · 16d

How do you reduce risks in #pharmaceutical development?

The Solid Form Health Check method has been demonstrated to capture key insights that other screening methods overlook. It complements your lab work, using real-world #data + our expertise.

🔗 ccdc-info.com/4pmGC0f

#CompChemSky

Promotional graphic with a ball and stick crystal structure.

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CCDC Cambridge @ccdc.cam.ac.uk · 19d

The first intermolecular lithium eta-2-alkene complexes have been reported in @jacs.acspublications.org.

The alkene ligands are displaced in cyclohexane to give the first intermolecular Li-alkane complex.

🔗 CSD entry: EKOWAG dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 20d

Do you regularly work with large and complex datasets?

If you are looking for more efficient ways to manipulate #data, don't miss our new how-to video to find out how to select and filter data in the Data Analysis module of Mercury.

📽️🔗 ccdc-info.com/4pyaCGy

#CrystalStructureData #CompChemSky

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CCDC Cambridge @ccdc.cam.ac.uk · 21d

💪The PROTAC Conformer Generator (PCG) uses the CSD Python API and the well-established CSD Conformer Generator.

🔭Incorporating CSD data proved essential for confirming the PCG’s robustness and accuracy across diverse systems.

🔗 ccdc-info.com/3JZvbep

#DrugDiscovery #CompChemSky

Promotional graphic with an image of pills spilling out of a container.

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CCDC Cambridge @ccdc.cam.ac.uk · 22d

If you’re curious about how crystal structures relate to particles and their chemical properties, join this free hands-on workshop!

Learn how to:
✔️use the Surface Analysis tool
✔️calculate Full Interaction Maps on surfaces
✔️use Mercury & CSD-Particle in your workflows

🔗 ccdc-info.com/45cy7wE

Promotional graphic with a photo of a laptop with surface analysis software on screen.

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CCDC Cambridge @ccdc.cam.ac.uk · 23d

💡Informatics identified two new forms of Flunixin, later confirmed by lab work.

💻 The hydrogen bond propensity tool used is part of the wider Solid Form Health Check method.

📄Read the case study and paper here: ccdc-info.com/3I0vnte

#Pharmaceuticals #DrugDevelopment #CompChemSky

Promotional graphic with an image of tablets.

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CCDC Cambridge @ccdc.cam.ac.uk · 26d

Sarpong et al. report in @pnas.org the synthesis of "carbamorphine", with a single-atom change (O→CH₂ in the E-ring).

CSD Entry UKEGAW (🔎 dx.doi.org/10.5517/ccdc...
) retains antinociception but lacks respiratory depression and addictive behaviours in mice.

#FeaturedStructureFriday #CompChemSky

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Reposted by CCDC Cambridge

RCSB Protein Data Bank @rcsbpdb.bsky.social · 27d

Players match protein targets with drugs in this game developed by RCSB PDB and @ccdc.cam.ac.uk

PDB101: Learn: Other Resources: Bound! Protein-drug matching game

Bound! is a card game for students 12 and up, where players compete to match the most drugs to their protein targets.

pdb101.rcsb.org

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CCDC Cambridge @ccdc.cam.ac.uk · 27d

In this recent @rsc.org Industrial Chemistry and Materials publication, researchers provide an outlook on the potential of Soft Porous Crystals (SPCs), particularly soft #MOFs, as well as the challenges involved in their practical use.

🔗 ccdc-info.com/426T3mT

#FunctionalMaterials

Promotional graphic with cartoon icons representing each of biomedicine, energy storage, electronic devices and catalysis.

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CCDC Cambridge @ccdc.cam.ac.uk · 28d

Join this panel webinar to hear #BigTech and #Pharma debate:

⚛️Is Pharma’s “innovation theatre” just buying time before Big Tech takes over the R&D engine?
🔭Do scientists trust Big Tech labs less than Pharma’s?
🔬Who owns the future of patients’ health data?

🔗 ccdc-info.com/4lhDxeZ
#CompChemSky

Promotional graphic with photos of the 9 panellists.

CCDC Cambridge @ccdc.cam.ac.uk · 29d

The 13th Bologna’s convention on crystal forms isn’t just about sessions and panels. It’s about the conversations in the hallways, the sharing of ideas, and the relationships we build.

Thank you to the Molecular Crystal Engineering (MCE) group at @unibo.it for organizing!

🔗 ccdc-info.com/3HZeuzl

Group of people sat on the steps in between two pillars at the entrance of a grand building.

Group of people stood together in a conference room.

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