Alkyl groups in organic molecules are NOT inductively electron-releasing It is commonly stated that alkyl groups exert an inductive electron-releasing effect when compared to hydrogen. This information has been given in numerous organic chemistry textbooks over the last 75...

First post on here for #chemsky you’ve always been told that alkyl groups are inductively electron donating. I’m afraid that’s not actually true! There’s a fair bit of evidence that they are electron withdrawing and we’ve just added to that!

pubs.rsc.org/en/content/a...

it's that time of year again

Eating too much cake is the sin of gluttony. However, eating too much pie is okay because the sin of pi is always zero.
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The Small Molecule Digital Chemistry group at Novo Nordisk is looking for a Senior Scientist in the computational chemistry team. Join a young, dynamic team of drug discovery scientists working with an in silico first mindset to advance pharmaceutical programs! *Closing date Nov 30th
#chemjob

Hello BlueSky! Joao Henriques (joao.science) and I are hiring a fully funded PhD student (UK/international) for the FAIR-Oxford program. The student will spend 50% of their time @UniofOxford and 50% @MetaAI (FAIR) in London, while completing a DPhil (Oxford PhD). Deadline: 2nd of Dec AOE!!

Still time to register to awsome Glycobiology Gordon Research Conference 2025. We have a fantastic line of speakers and this will be top #glycotime in Tuscany !! Register at www.grc.org/glycobiology...

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation We present the NetSci program–an open-source scientific software package designed for estimating mutual information (MI) between data sets using GPU acceleration and a k-nearest-neighbor algorithm. This approach significantly enhances calculation speed, achieving improvements of several orders of magnitude over traditional CPU-based methods, with data set size limits dictated only by available hardware. To validate NetSci, we accurately compute MI for an analytically verifiable two-dimensional Gaussian distribution and replicate the generalized correlation (GC) analysis previously conducted on the B1 domain of protein G. We also apply NetSci to molecular dynamics simulations of the Sarcoendoplasmic Reticulum Calcium-ATPase (SERCA) pump, exploring the allosteric mechanisms and pathways influenced by ATP and 2′-deoxy-ATP (dATP) binding. Our analysis reveals distinct allosteric effects induced by ATP compared to dATP, with predicted information pathways from the bound nucleotide to the calcium-binding domain differing based on the nucleotide involved. NetSci proves to be a valuable tool for estimating MI and GC in various data sets and is particularly effective for analyzing intraprotein communication and information transfer.

🚨Announcing NetSci: a super fast tool to compute correlated motion in biomolecules

pubs.acs.org/doi/10.1021/...

@pabloarantes.bsky.social & team also made it into a Colab notebook:
colab.research.google.com/drive/1GGJKr...

Give it a try & send feedback!

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Something really is happening here.

Sci-twitter was a phenomenon and a loss. The stunning recent growth of Sci-sky shows how much we value this form of connectivity.

Beautiful 🤩

#SFG2024 has come to an end but the memories stay (especially of the beach). Look at those waves 😍💙

📍 Amelia Island, FL

As someone who has gained a lot of knowledge and career advice from fellow glycobiologists, I wanted to recreate a space for discussion on Bluesky. Here's a starter pack with some glycobiology users to get started. Please comment/DM me to get added to the #glycotime starter pack

go.bsky.app/CN9pS3u

Joined @bsky.app for #glycotime today, so the best occasion to post about listening to Ajit Varki’s words on the history of “Essentials in Glycobiology”. The peak example of open source helping scientific progress. What an honour to be at #SFG2024!