Dima Lupyan
@newyorkdimka.bsky.social
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Computational Chemist/Alchemist/Product Manager @ Schrödinger Inc.
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Dima Lupyan
Free Energy Workshop 2025
about 6 hours ago
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!
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Alchemistry Workshop in Free Energy Methods for Drug Design - Alchemistry
Annual conference on Free Energy Methods in Drug Discovery
https://omsf.io/alchemistry
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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
26 days ago
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reposted by
Dima Lupyan
Free Energy Workshop 2025
28 days ago
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...
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LinkedIn
This link will take you to a page that’s not on LinkedIn
https://lnkd.in/ePsiHXED
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Florence Duomo looks very dramatic tonight.
about 1 month ago
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add a skeleton here at some point
3 months ago
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Mark your calendars!
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3 months ago
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Mark your calendars!
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3 months ago
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Computational chemist action figure (imagen 3)
9 months ago
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The schedule is up! I'm chairing the
@schrodingerinc.bsky.social
session!
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9 months ago
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Is there a different narrative?
9 months ago
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Senator Cory Booker:
9 months ago
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reposted by
Dima Lupyan
The New Yorker
9 months ago
Today’s Daily Cartoon, by Becky Barnicoat.
#NewYorkerCartoons
www.newyorker.com/newsletter/h...
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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.
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Free Energy Workshop 2025 (@feworkshop.bsky.social)
Organizing the largest workshop concerning Free Energy calculations within the United States.
https://feworkshop.bsky.social
9 months ago
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Dima Lupyan
Chrystal Starbird
9 months ago
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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Boston community, join me this Friday at noon outside the MA State House (downtown).
10 months ago
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Volume --11, logic -- 0
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10 months ago
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Dima Lupyan
Olexandr Isayev 🇺🇦 🇺🇸
10 months ago
Stand with UKRAINE!
#standWithUkraine
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reposted by
Dima Lupyan
Free Energy Workshop 2025
10 months ago
Registration for the Free Energy Workshop is Now Open!
www.zeffy.com/ticketing/re...
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On the 3rd year anniversary of Russia invading Ukraine, repeat after me: "Russian warship, go f*ck yourself!"
#SlavaUkraini
11 months ago
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Dima Lupyan
Krassensteins
11 months ago
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Dima Lupyan
George Takei
11 months ago
I’m George Takei and I approve of this message.
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🌍 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! 🧵🧵🧵
11 months ago
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TechTrio
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11 months ago
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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
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Schrödinger: The Nvidia Biotech Partner Jensen Huang Told To “Think Bigger”
Is it a turning point?
https://hntrbrk.com/schrodinger/
11 months ago
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Dima Lupyan
Justin Brower
11 months ago
Things are going to sh*t right now, so this seems appropriate.
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Dima Lupyan
The New Yorker
12 months ago
Today’s Daily Cartoon, by Kaamran Hafeez.
#NewYorkerCartoons
nyer.cm/vQQkIwV
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Dima Lupyan
Randall Munroe
12 months ago
Chemical Formulas
xkcd.com/3040
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Dima Lupyan
Ben Cohen
12 months ago
This Land Is Your Land by Woody Guthrie
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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)
12 months ago
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#ChemSky
-- this is the event to attend! (Boston May 6-8)
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12 months ago
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By
@anntelnaes.bsky.social
about 1 year ago
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Dima Lupyan
The New Yorker
about 1 year ago
Today’s Daily Cartoon, by Lars Kenseth.
#NewYorkerCartoons
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RIP Martin Karplus 1930-2024
#chemsky
about 1 year ago
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Dima Lupyan
The Royal Swedish Academy of Sciences
about 1 year ago
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
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reposted by
Dima Lupyan
Diego del Alamo
about 1 year ago
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
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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...
https://arxiv.org/abs/2412.02889
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Does anyone know of a nucleotide-ligand system with a fast off rate constant?
about 1 year ago
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True. But hopefully not for too long.
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about 1 year ago
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Dima Lupyan
Alexey Amunts
about 1 year ago
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...
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Thanks for sharing, many other
@schrodingerinc.bsky.social
users may be interested...
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about 1 year ago
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Join us in May for Free Energy Workshop on Boston. We have a great speaker lineup! Bring your posters!
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about 1 year ago
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This Queen is strong, stable and unstoppable!
labs.google/genchess
about 1 year ago
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reposted by
Dima Lupyan
amelie-iska
about 1 year ago
youtu.be/MO6ZvA7U3F0
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AI Could Make Quantum Computing Obsolete, Nobel Prize Winner Says
YouTube video by Sabine Hossenfelder
https://youtu.be/MO6ZvA7U3F0
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Since everyone else is doing it From
scholargoggler.com
about 1 year ago
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Seeking the ultimate protein-small molecule love story... Any research work where the protein was optimized to bind to a specific ligand?
about 2 years ago
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