Dima Lupyan
@newyorkdimka.bsky.social
130 followers 270 following 49 posts
Computational Chemist/Alchemist/Product Manager @ Schrödinger Inc.
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newyorkdimka.bsky.social
Mark your calendars!
feworkshop.bsky.social
Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!
newyorkdimka.bsky.social
Computational chemist action figure (imagen 3)
newyorkdimka.bsky.social
Is there a different narrative?
newyorkdimka.bsky.social
I agree with the first part of the chant, but what do birds have to do with it?
newyorkdimka.bsky.social
Is that reference to Theranos? I wonder why you think so?
Reposted by Dima Lupyan
newyorker.com
Today’s Daily Cartoon, by Becky Barnicoat. #NewYorkerCartoons www.newyorker.com/newsletter/h...
Two people stick their heads deep into sand. One says to the other, “This is great! I’ve got so much sand in my eyes and mouth, I’m not thinking about politics at all.”
newyorkdimka.bsky.social
The Free Energy Workshop (feworkshop.bsky.social) will happen on May 6-8th. If you're an unemployed #CompChem modeller or researcher and want to attend to network but cannot afford the $215 registration fee, please DM me.
Free Energy Workshop 2025 (@feworkshop.bsky.social)
Organizing the largest workshop concerning Free Energy calculations within the United States.
feworkshop.bsky.social
Reposted by Dima Lupyan
drstarbird.bsky.social
Just want to say again I’m grateful for the people doing their best to hold it down at the NIH despite the chaos and uncertainty. I see you 🙌🏾
newyorkdimka.bsky.social
Will this be recorded? Super interested, but too early for US.
newyorkdimka.bsky.social
Prediction: They'll have a very public falling out by June.
newyorkdimka.bsky.social
Boston community, join me this Friday at noon outside the MA State House (downtown).
newyorkdimka.bsky.social
Volume --11, logic -- 0
Reposted by Dima Lupyan
olexandr.bsky.social
Stand with UKRAINE! #standWithUkraine
Reposted by Dima Lupyan
feworkshop.bsky.social
Registration for the Free Energy Workshop is Now Open!
www.zeffy.com/ticketing/re...
newyorkdimka.bsky.social
On the 3rd year anniversary of Russia invading Ukraine, repeat after me: "Russian warship, go f*ck yourself!" #SlavaUkraini
Reposted by Dima Lupyan
georgetakei.bsky.social
I’m George Takei and I approve of this message.
newyorkdimka.bsky.social
few thoughts: 1) SS/RR would be the correct stereochemical notation to be used here; 2) his hands are not tiny enough; 3) both molecules are missing few sulfur atoms, as they do stink.
newyorkdimka.bsky.social
Interested in ligand unbinding and estimating k_off? Explore our research -- it’s sure to deliver insights you won’t want to let slip away!
@schrodingerinc.bsky.social
#chemsky #compchemsky
newyorkdimka.bsky.social
🧩 A key benefit is its setup interface, which makes it perfectly suited for the fast-paced nature of drug design and discovery!
🔗 The methodology will improve our grip on drug kinetics and could revolutionize how we approach pharmacological development!
doi.org/10.26434/che...
Towards automated physics-based absolute drug residence time predictions
The residence time (τ) of a drug bound to a receptor target is increasingly recognized as a key property to control during ligand-optimization campaigns and provides a useful dimension for modulating ...
doi.org
newyorkdimka.bsky.social
⚡️ Exploration via RAMD gathers potential ligand escape path.
⚡️ Exploitation using iMetaD along the dominant path to make accurate τ prediction.
🔬 That's it! This "dynamic duo" allows us to calculate the absolute residence time!