"What is temperature at the microscopic level?" A person answers, "Molecular kinetic energy!" His irate, glowing-eyed boss then throws him out the window of a tall building.
I have found that many people don't know about configurational temperature, so I wrote a short note about it on my website.
www.samuelfoley.com/misc/
Isn't the use of genAI prohibited for making figures (and chemical structures) in Nature?
Wonder why they're fine with just a loosely-worded correction when it's a clear violation of their own policy.
So let us show you just how *universal* #PET-MAD-1.5 can be. This is a movie of a parallel tempering simulation, with replicas from 300K to 3000K, of what we call a "Mendeleev cluster" - one atom each of every element from 1 to 102.
#sketchchemistry shenanigans
Orbital parking lots
#chemsky #chemchat
@cenmag.bsky.social
We made FLIP2, a protein fitness benchmark spanning seven new datasets, including enzymes, protein-protein interactions, and light-sensitive proteins, as well as splits that measure generalization relevant to real-world protein engineering campaigns.
On the cover of #JCP, Pablo’s work on “Condensate Deborah Numbers”
pubs.aip.org/aip/jcp/arti...
Great work from post-doctoral fellow @joanzone.bsky.social:
New preprint on identifying active structures of protein kinases -- capable of binding ATP, Mg ions & especially substrates -- +modeling all 437 human catalytic protein kinase domains in their active conformation.
doi.org/10.64898/202...
The weird thing is that… it’s not awful? Like it’s a *very* gentle treatment of the original. Which then: why? Why do it then? It doesn’t really add anything so I can only guess that the person who did this wanted to take credit or something? I’m at a loss (but same goes for all image AI really)
Love it 🙂 -- and very cute cats -- but check out:
#compchem
Deeply honored to be included in this showcase. If interested, you can read my interview here: www.biochemistry.org/about-us/new...
Happy UN International Day of Women and Girls in Science!
Ni-SACs are great at reactive carbon capture, too! For more on details of the electrochemical interface that drive selectivity, check out our new theory+experiment paper in @jacs.acspublications.org
👉 doi.org/10.1021/jacs.5c11791
#compchem #chemsky #compchemsky
@uclacb.bsky.social
Excellent review on using generative models to design enzymes
@noeliaferruz.bsky.social @lassemiddendorf.bsky.social
arxiv.org/abs/2602.03779
Now out in @chemicalscience.rsc.org ! First paper by Léna Triestram in our group, “Identifying phase transitions in Zeolitic Imidazolate Frameworks” by advanced #compchem methods. #chemsky doi.org/10.1039/D5SC...
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds
Obviously a lot is going on (gestures widely)
Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself
For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️
#compchem
International student/worker in the US? This hits hard.
We can (and have) learned quite a lot about the relationships between loop dynamics, allostery and function in protein tyrosine phosphatases from molecular simulations. Colin Welsh and I provide an overview in Biochemical Society Transactions:
portlandpress.com/biochemsoctr...
Saving this analogy for future use 🙂
That char siu belly is perfection
dear chemists, please do not use genAI for your graphical abstracts/covers/article thumbnails
How does protein folding change inside biomolecular condensates?
Our new preprint put forwards a framework for predicting this!! 🥳🥳🥳🥳 work by the talented @nathanieldhess.bsky.social
Ever wanted to run MD simulations of entire proteins in water with DFT accuracy?
Meet AMPv3-BMS25, the latest iteration of our AMP multiscale neural network potential by
@rinikerlab.bsky.social
Read more in the preprints:
doi.org/10.26434/che...
doi.org/10.26434/che...
Turns out bombarding 💥 HOPG with Pt clusters doesn’t just stick them: it builds weird, strong Pt–C structures that supercharge HER activity!
Read all about it (ft. cool BOMD simulations) in our new paper in @jacs.acspublications.org
👉 doi.org/10.1021/jacs.5c16035
#chemsky #compchemsky #compchem
Love this!
The silent treatment -- I think this is the way forward
It's new annual conference budget time! I've updated the public, filterable Chemistry Conference Database with hundreds of new conferences.
There are currently 564 conferences in the list.
supersciencegrl.co.uk/conferences #chemsky #chemchat
Yo what the fuck short form videos are bad
Short-Form Videos Degrade Our Capacity to Retain Intentions
arxiv.org/pdf/2302.03714
Ht: HowTown
Let's talk about this Nature piece in more detail.
I've rarely read something so anti-scientific anywhere short of the National Review.
www.nature.com/articles/d41...
1 bar 🫣
#ChemChat
Members of the Alexandrova lab and family sitting on and standing around a couch at the annual holiday party.
Wrapping up this year with good food, lots of laughs, and even better company at our annual winter solstice party ✨
Wishing all our friends here on Bluesky a warm, restful, and happy holiday season!
#chemsky #compchemsky #chemchat
