Janus kinase complexed with cytokine receptor through a cell membrane. The sub-units of JAK are coloured as follows - FERM: orange, SH2: pink, pseudo-kinase: green, kinase: blue. Cell membrane: beige and underneath, out of focus, is the cytokine receptor: lilac, cytokine: yellow

This is Janus Kinase for J in the #AlphabetOfMolecules
Suggested by @zeinabrekad.bsky.social. Took me a while to choose between all of the great suggestions but decided on the protein as it has been all small molecules so far! so anyone got a suggestion for the letter K please🙂
💊🐡🧫🧪⚗️🧶🧬 #CompChemSky

Promotional graphic showing structure of CSD Entry EQUTOD, a carbon monoxide absorbing MOF.

📢Over 1.4 million #CrystalStructures in the #CSD!

🔬New coordination complexes, such as a bioactive Ni(ii)–carvedilol structure (CSD Entry UNUHUK), offer valuable insights for applied research.

🔗 ccdc-info.com/3NjFnR2

#Crystallography #CompChemSky

An initiative towards better representation in high-pressure research - Nature Physics Women in High Pressure, a community tackling gender imbalance in high-pressure research, is driving inclusion, visibility and systemic change — so every scientist can thrive, even under pressure.

#compchem #compchemsky An initiative towards better representation in high-pressure research (J. Contreras-García)
www.nature.com/articles/s41...

Now live at the APS DCOMP Executive Committee meeting in Denver, APS Global Physics Summit. So nice to see everyone in person. Can't tag #compchemsky with this, I guess. ;)

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's changed and see example results in this new white paper.

Download it here: ccdc-info.com/4re9FCT

#DrugDiscovery #Pharma #CompChemSky #CompBio

Promotional graphic with the crystal structure of CSD entry UXARAQ.

📣 The Cambridge Structural Database (CSD) now contains over 1.4 million structures!

How can the 1.4M crystal structures in the CSD help your research?👉 ccdc-info.com/4bGQGwF

#Crystallography #ChemSky #CompChemSky

An R-S-C promotional graphic for the 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐞𝐱𝐜𝐢𝐭𝐞𝐝 𝐬𝐭𝐚𝐭𝐞𝐬 𝐭𝐡𝐞𝐨𝐫𝐲 𝐚𝐧𝐝 𝐞𝐱𝐩𝐞𝐫𝐢𝐦𝐞𝐧𝐭 𝐅𝐚𝐫𝐚𝐝𝐚𝐲 𝐃𝐢𝐬𝐜𝐮𝐬𝐬𝐢𝐨𝐧 to be held from 14-16 September 2026 in Cambridge, UK. The poster abstract deadline is 29 June 2026.

Join us in Cambridge in September 2026 for the 𝐌𝐨𝐥𝐞𝐜𝐮𝐥𝐚𝐫 𝐞𝐱𝐜𝐢𝐭𝐞𝐝 𝐬𝐭𝐚𝐭𝐞𝐬 𝐭𝐡𝐞𝐨𝐫𝐲 𝐚𝐧𝐝 𝐞𝐱𝐩𝐞𝐫𝐢𝐦𝐞𝐧𝐭 𝐅𝐚𝐫𝐚𝐝𝐚𝐲 𝐃𝐢𝐬𝐜𝐮𝐬𝐬𝐢𝐨𝐧 #chemsky #compchemsky

🚨Submit your poster abstract by 𝟐𝟗 𝐉𝐮𝐧𝐞 𝟐𝟎𝟐𝟔
📅Early bird registration: 𝟐𝟕 𝐉𝐮𝐥𝐲 𝟐𝟎𝟐𝟔
🔗 www.rsc.org/events/detai...

Promotional graphic with 3 hexagons of images showing laptops with CCDC software on screen.

📣A new series of free virtual workshops is coming soon! Join us for hands‑on sessions where you can work directly with the software and learn from expert scientists in our community.

All sessions will be recorded and sent to registered participants.

Register: ccdc-info.com/4rNWysY

#CompChemSky

'invited' to review for Springer's MDPI-clon "Discover ..." 🤦‍♂️

👉 Publishers deliberately invent journals to skim the impertinent profits with (AI-generated) papers mimicking science - all on public costs...

How long will Funding Bodies play this game? 🤔

#ResearchIntegrity #ChemSky #CompChemSky

This achievement reflects the outstanding teamwork and collaboration between the @icmabcsic.bsky.social , @uam.es , and @ifimacuam.bsky.social

#FrontCoverAlert #AdsorptionBiophysics #GlueLikeNature #compchemsky

Chemical softness as a predictor for reactivity at metal surfaces The problem of identifying and characterising the active sites for heterogeneous catalysis can be addressed by employing descriptors of reactivity, such as the local softness. A new method of calculat...

Just published today, we are delighted to share our paper entitled “Chemical Softness as a Predictor for Reactivity at Metal Surfaces” #ChemSky #CompChemSky

#chemsky #compchemsky

Here we are with the next Developers' and Users' Meeting for FHI-aims!

Promotional graphic with an image of the front cover of the white paper showing GOLD docking results for a protein-peptide complex.

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/4u7rYw5

#DrugDiscovery #CompChemSky

Promotional graphic with ball and stick representation of CSD Entry URUQUX, a Diboraanthracene scaffold.

The latest Cambridge Structural Database (CSD) update adds 21,282 new crystal structures (22,897 entries) to support crystallography research across pharmaceuticals, agrochemicals, materials science, and related fields.

👀More at ccdc-info.com/4u1VkMe

#Crystallography #CompChemSky

Promotional graphic showing a molecular docked model of ligand with a nucleic acid strand.

Nucleic acids are of increasing interest as drug targets. This white paper compares scoring functions in GOLD when docking small molecule drugs to DNA and RNA targets.

Download it here: ccdc-info.com/409U6RC

#DrugDiscovery #Pharmaceuticals #MedChem #CompChemSky

I don’t think I could have asked for a better position #Compchem Thank you for having me, #CompchemSky ☺️

Promotional graphic with Figure 1 from the publication.

Using high‑throughput virtual screening with the CSD Python interface and RDKit, followed by quick experimental tests, researchers identified and synthesized a new ADN cocrystal with oxalyl dihydrazide (OHD).

Read the paper in full 🔗 ccdc-info.com/3OCFgQT

#DrugDiscovery #CompChemSky

In short: the MACE-CSP models offer near-DFT quality CSP at a fraction of the cost

We're making the dataset (40+ million structures, 2.24 million DFT datapoints, MACE-CSP models) available. These models cover C, N, O, H and F. We will extend the element coverage in updates.

#compchemsky

9/10

a particle approaching an ordered crystal material with 5 scattering paths shown on the other side.

Some more new #CoverArt for @rscbooks.rsc.org
...this one on Applications of Neutron Scattering to Inorganic Materials🙂
🐡🧪⚗️ #Cinema4D #CompChemSky

Our work on MōLE, our AI approach to learn the coupled cluster wave function to accelerate quantum chemsitry is out now! #ai4science #compchemsky #chemsky #ai @thematterlab.bsky.social

The first isolation of neutral aluminium(i) trimers called cyclotrialumanes is reported by Bakewell et al. in @natcomms.nature.com.

CSD Entry OXATOA reveals a perfectly planar Al₃ ring, supported by a bulky amidinate framework.

🔗 dx.doi.org/10.5517/ccdc...

#FeaturedStructureFriday #CompChemSky

#chemsky #compchemsky

... see also the other posts by @diracprogram.bsky.social ...

Time for the letter I in the #AlphabetOfMolecules. Thanks for the suggestion @floppleton.bsky.social 😀
Close up of inosine in the wobble position on the tRNA anticodon. It can form 3 wobble base pairs and is key to tRNA efficiency in protein synthesis. Any suggestions for J?
💊🐡🧫🧪⚗️🧶🧬 #compchemsky

Assessing Boltz-2 Performance for the Binding Classification of Docking Hits The recently released Boltz-2 cofolding model is generating high expectations by enabling both protein–ligand structure and binding affinity predictions. When applied to a recently described and chall...

#compchem #compchemsky #biosky
Good read: Assessing Boltz-2 Performance for the Binding Classification of Docking Hits pubs.acs.org/doi/10.1021/...

This beer was called Solid State so I unfortunately had no choice but to buy it... Blatant lie though, that ain't solid
#chemsky #compchemsky

‘An AlphaFold 4’ – scientists marvel at DeepMind drug spin-off’s exclusive new AI Isomorphic Lab’s proprietary drug-discovery model is a major advance, but scientists developing open-source tools are left guessing how to achieve similar results.

'An AlphaFold 4' - scientists marvel at DeepMind drug spin-off's exclusive new #AI | #DrugDiscovery #chemsky #compchemsky

Histamine molecule visualised as spacefilled spheres. Carbon purple, nitrogen blue, hydrogen white. Surrounded by bright flecks representing pollen or other allergens.

Histamine for the letter H in the #AlphabetOfMolecules suggested a while ago now by @meghanazad.bsky.social
Anyone got a suggestion for the letter I?
Imagine I am an AI prompt- lets call it an 𝗔𝗿𝘁𝗶𝘀𝘁 𝗜nteraction prompt!🙂Tell me what you'd like to see & I will make an image
💊🐡🧫🧪⚗️🧶🧬 #compchemsky

Estradiol inside the estrogen receptor, with main binding amino acids as fluffy pink clouds and a few bits of ribbon structure just about visible. Carbon light pink, oxygen red, hydrogen white

2′-Fucosyllactose seen here bound inside the 2'-fucosyllactose and 3-fucosyllactose binding protein from Bifidobacterium longum infantis Carbon: pale yellow, oxygen: pink, hydrogen: white. Ribbon structures in the background out of focus

Gamma linolenic acid, shown here as a ball and stick model with the carbons coloured/textured like oil supplement capsules (oxygen red and hydrogen white balls). Evening primrose seeds scattered on the floor underneath.

The next 3 in the 2025/26 #AlphabetOfMolecules. ...Moving forward you can contribute to the selections or just enjoy some colourful #SciArt .... E, F and G are: Estradiol, Fucosyllactose and Gamma-linolenic acid....H is coming soon...
💊🐡🧫🧪⚗️🧶🧬 #compchemsky

Adenosine triphosphate, with blurry molecule in the foreground which is ATP losing one of its phosphates to give ADP. Carbon: grey, oxygen: red, nitrogen: blue, hydrogen: white and phosphorous: fiery to represent the fuel nature of ATP

Beta carotene molecule, ball and stick structure visible within larger spheres, with carrots blurry in the background.

A chloroform molecule floating in the air, next to a skull and crossbones resting on a cloth...presumably the cloth used to administer the fatal dose of chloroform!

Diazepam, the background is human serum albumin with the key binding amino acids blurry and the rest of the protein as a fuzzy pink ribbon structure. Diazepam is a ball and stick model, carbon=black, nitrogen=blue, hydrogen=white, oxygen=red, chlorine=green.

Planning to get back to building the 2025/26 #AlphabetOfMolecules. Here is a recap of where we got to, starting with the first 4. Moving forward you can contribute to the selections or just enjoy some colourful #SciArt . The 1st four are: ATP, β-carotene, chloroform and Diazepam
💊🐡🧫🧪⚗️🧶🧬 #compchemsky

And here is the preprint for the follow up to the Stimuli-responsive Thiele analogues paper!
#compchem #compchemsky #chemsky

Introducing Diradicaloid Thiele's Hydrocarbon Derivatives as Ligand in Transition Metal Chemistry | ChemRxiv chemrxiv.org/doi/full/10....