iiinova — where your digital self keeps evolving

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Free Energy Workshop 2025 @feworkshop.bsky.social · 05/01/2026

Exciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!

omsf.io

Alchemistry Workshop in Free Energy Methods for Drug Design - Alchemistry

Annual conference on Free Energy Methods in Drug Discovery

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Dima Lupyan @newyorkdimka.bsky.social · 11/12/2025

Excited to announce our paper on small-molecule Unbinding Kinetics in the JCIM! We introduce an automated physics-based scheme to accurately predict absolute drug residence times (τ) - without any parameter tuning. A huge congratulations to the entire team! doi.org/10.1021/acs.jcim.5c01832

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Free Energy Workshop 2025 @feworkshop.bsky.social · 08/12/2025

The moment you've been waiting for is here: Registration is NOW OPEN for The 2026 Alchemistry Workshop in Free Energy Methods for Drug Design! Where: UPF Campus Ciutadella When: May 4-6, 2026 🔗 Register Today: www.zeffy.com/en-US/ticket...

lnkd.in

This link will take you to a page that’s not on LinkedIn

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Dima Lupyan @newyorkdimka.bsky.social · 24/11/2025

Florence Duomo looks very dramatic tonight.

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Dima Lupyan @newyorkdimka.bsky.social · 12/04/2025

Computational chemist action figure (imagen 3)

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The New Yorker @newyorker.com · 28/03/2025

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.”

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Dima Lupyan @newyorkdimka.bsky.social · 28/03/2025

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.

feworkshop.bsky.social

Free Energy Workshop 2025 (@feworkshop.bsky.social)

Organizing the largest workshop concerning Free Energy calculations within the United States.

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Chrystal Starbird @drstarbird.bsky.social · 27/03/2025

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 🙌🏾

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Dima Lupyan @newyorkdimka.bsky.social · 03/03/2025

Boston community, join me this Friday at noon outside the MA State House (downtown).

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Free Energy Workshop 2025 @feworkshop.bsky.social · 25/02/2025

Registration for the Free Energy Workshop is Now Open! www.zeffy.com/ticketing/re...

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Dima Lupyan @newyorkdimka.bsky.social · 24/02/2025

On the 3rd year anniversary of Russia invading Ukraine, repeat after me: "Russian warship, go f*ck yourself!" #SlavaUkraini

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George Takei @georgetakei.bsky.social · 19/02/2025

I’m George Takei and I approve of this message.

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Dima Lupyan @newyorkdimka.bsky.social · 14/02/2025

🌍 In the world of drug discovery, knowing a drug's residence time (τ) on its target can significantly impact its efficacy. Our new study presents innovative methods for predicting τ efficiently and accurately! 🧵🧵🧵

correlation plot of experimental vs. predicted residence times, using Schrödinger's Unbinding Kinetics workflow

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Dima Lupyan @newyorkdimka.bsky.social · 30/01/2025

Just calculated the potential value of my @schrodingerinc.bsky.social stock. Turns out, if everything goes perfectly, I might be able to afford that Nvidia card... In 10 years. hntrbrk.com/schrodinger

hntrbrk.com

Schrödinger: The Nvidia Biotech Partner Jensen Huang Told To “Think Bigger”

Is it a turning point?

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Justin Brower @naturespoisons.bsky.social · 29/01/2025

Things are going to sh*t right now, so this seems appropriate.

The chemical structure of skatole, the chemical responsible for the smell of feces in mammals. It was drawn with a coral (pink) TWSBI Eco fountain pen using Diamine Flamingo Pink ink.

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The New Yorker @newyorker.com · 23/01/2025

Today’s Daily Cartoon, by Kaamran Hafeez. #NewYorkerCartoons nyer.cm/vQQkIwV

A person sits on a couch in front of a TV. The caption reads, “Act now—the first fifty callers receive a Presidential pardon.”

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Randall Munroe @xkcd.com · 21/01/2025

Chemical Formulas xkcd.com/3040

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Ben Cohen @bencomics.art · 20/01/2025

This Land Is Your Land by Woody Guthrie

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Dima Lupyan @newyorkdimka.bsky.social · 14/01/2025

PSA: If you're searching for #MS25 hashtag, you probably looking for #JPM25. (Also: The "Morgan" in J.P. Morgan and Morgan Stanley are not the same person, but they are related)

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Dima Lupyan @newyorkdimka.bsky.social · 10/01/2025

#ChemSky -- this is the event to attend! (Boston May 6-8)

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The New Yorker @newyorker.com · 31/12/2024

Today’s Daily Cartoon, by Lars Kenseth. #NewYorkerCartoons

Two astronauts are talking to each other in space. One says to the other, “I’m not actually an astronaut—I just came up here to get away from the news.”

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The Royal Swedish Academy of Sciences @scienceacademyswe.bsky.social · 05/12/2024

Today, several #NobelPrize Laureates arrive in Stockholm, warmly welcomed by Hans Ellegren. Here we see David Baker stepping off the plane at Arlanda. This week is packed with inspiration, press conferences and lectures, so stay tuned! 🌟 @uofwa.bsky.social @hhmi.bsky.social #Science #AcademicSky

Hans Ellegren Welcoming David Baker at Stockholm Arlanda.

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Diego del Alamo @delalamo.xyz · 05/12/2024

Been a while since I read a paper like this: • "What [DiffDock] appears to be doing cannot be considered" docking • "Results are ... contaminated with near neighbors to test cases" • "Results for DiffDock were artifactual" • "Results for other methods were incorrectly done" arxiv.org/abs/2412.02889

arxiv.org

Deep-Learning Based Docking Methods: Fair Comparisons to Conventional Docking Workflows

The diffusion learning method, DiffDock, for docking small-molecule ligands into protein binding sites was recently introduced. Results included comparisons to more conventional docking approaches, wi...

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Dima Lupyan @newyorkdimka.bsky.social · 05/12/2024

Does anyone know of a nucleotide-ligand system with a fast off rate constant?

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Dima Lupyan @newyorkdimka.bsky.social · 04/12/2024

True. But hopefully not for too long.

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Alexey Amunts @amunts.bsky.social · 01/12/2024

The newly announced results of #CASP16 highlight remarkable progress in structural biology. VFold pipeline ranked first in RNA prediction. For multimers, Daisuke Kihara lab is #1, followed by Jianyi Yang’s server. Where is AF3? #10 in both categories. Moving fast predictioncenter.org/casp16/index...