martinvoegele.bsky.social - Profile | ThreadSky | a Reddit-style client for Bluesky

Is Tanimoto a metric? Not really, but check this last manuscript on how to turn it into one: www.biorxiv.org/content/10.1...

submitted 16 hours ago • 1 comment

Added some sightseeing to a great week in LA.

submitted 1 day ago • 1 comment

fact check: since congestion pricing started, subway crime is down 36%.

submitted 3 days ago • 245 comments

this website from the House Democrats on the Science, Space, and Technology Committee is surveying the impact of the Administration’s mass firings of federal employees from science agencies—share with friends you know have been affected

submitted 4 days ago • 0 comments

The 'Google Co-Scientist' claims to be 'Accelerating scientific breakthroughs with an AI co-scientist' But does it? A closer look at its scientific validation as currently reported Please share and let me know if you have any comments, cheers! Andreas www.drugdiscovery.net/2025/02/20/t...

submitted 4 days ago • 2 comments

My lab has a position for a programmer--if you have programming skills and have recently left the NIH please contact me.

submitted 4 days ago • 1 comment

The BioEmu-1 model and inference code are now public under MIT license!!! Please go ahead, play with it and let us know if there are issues. github.com/microsoft/bi...

submitted 4 days ago • 3 comments

Join us! Science Homecoming helps scientists reconnect with communities by writing about the importance of science funding in their hometown newspapers. We’ve mapped every small newspaper in the U.S. and provide resources to get you started. Help science get back home 🧪🔬🧬 🏠 sciencehomecoming.com

submitted 5 days ago • 40 comments

Every scientist, long before they were a scientist, was a little kid who stood in front of a fish tank or stared up at the stars or turned over a rock to look at the bugs underneath and said “wow”. On the best days, working in science still feels like that.

submitted 5 days ago • 27 comments

We are hiring a Flatiron Research Fellow in the Structural Molecular Biophysics team! Experience with cryoEM and/or membrane protein simulations are a plus! Happy to chat in person with anyone at #bps2025 ! apply.interfolio.com/160227

submitted 7 days ago • 1 comment

Whenever you hear someone sneer about scientific research that seems useless to them — “they’re studying the spit of lizards?!” — remind them that’s exactly how we got Ozempic. globalnews.ca/news/9793403...

submitted 14 days ago • 530 comments

Have a read of our new article now out in Neuron! www.sciencedirect.com/science/arti... We used Cryo EM, electrophysiology and MD simulations to determine the structure of S-(+)-Ketamine at its most pharmacologically important NMDA receptor subtype, and show the basis for DQP subtype selectivity!

submitted 9 days ago • 0 comments

I'll be presenting my work prospectively studying clinical mutations and their impact on kinase inhibitor binding at #bps2025! Come see my talk on Wednesday morning @ 8:45am.

submitted 7 days ago • 1 comment

We have updated our "Chemical Neuroscience" course to include pentameric ligand-gated channels and the first GPCRs. www.traunergroup.org/teaching

submitted 8 days ago • 1 comment

I have two open postdoctoral researcher positions in my group. I am looking for applicants with interest and expertise in computational structural biology and research software development. These positions are part of GANANA, a collaborative European/Indian project Check www.uu.nl/en/organisat...

submitted 9 days ago • 1 comment

Arrived at Los Angeles Convention Center for the @biophysicalsoc.bsky.social annual meeting #BPS25. Come see my talk about ligand efficacy prediction with ML and FEP on Monday February 17 at 4:50 pm in Petree Hall C.

submitted 8 days ago • 1 comment

If you are interested in postdoctoral research on ligand-gated ion channels and the synapse, or simulation/AI methods for structural biology - drop me a line if you'll be around at Biophysical Society in LA! #bps2025 #bps #biophysics

submitted 10 days ago • 1 comment

#compchem Good read: How well do empirical molecular mechanics force fields model the cholesterol condensing effect? #compchemsky doi.org/10.1063/5.02...

submitted 9 days ago • 0 comments

#compchem Good read: Markov State Models with Weighted Ensemble Simulation: How to Eliminate the Trajectory Merging Bias #compchemsky #biosky pubs.acs.org/doi/10.1021/...

submitted 9 days ago • 1 comment

🌍 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! 🧵🧵🧵

submitted 10 days ago • 2 comments

With a new spectroscopy approach, researchers observed how charge redistributes through hydrogen bonds when water becomes acidic or basic.

submitted 10 days ago • 0 comments

Countries should be investing more money in science, not less. It’s pretty clear that many young minds will not be interested in becoming scientists if the salaries are not good and the future of this occupation is not certain.

submitted 11 days ago • 1 comment

Did you know that a famous math reference – most physicists have owned a copy at some point – is the result of a New Deal project to employ scientists and mathematicians? Thread incoming.

submitted 14 days ago • 13 comments

Publication alert: SIRAH-CG MD simulations capture enhanced DNA breathing & multiple free energy minima, revealing key nucleosome dynamics. Thanks to team @sloverde.bsky.social @rutika90.bsky.social @aip.bsky.social pubs.aip.org/aip/jcp/arti...

submitted 12 days ago • 0 comments

We are a growing community of greater New York City area scientists focused on the advances of in silico methods related to drug discovery, and how they increasingly impact and transform pharmaceutical research. Learn more: www.meetup.com/new-york-are...

submitted 14 days ago • 0 comments

Another assault on US competitiveness at a time when biomedicine is roaring with innovation, an own-goal in a high-stakes international tournament. Of course the real losers are American people needing medicines and cures. www.washingtonpost.com/health/2025/...

submitted 15 days ago • 60 comments

Excited to share our latest preprint evaluating AlphaFold3, Boltz-1, Chai-1 and Protenix for predicting protein-ligand interactions, featuring our newly introduced benchmark dataset 🌹Runs N’ Poses🌹! www.biorxiv.org/content/10.1... 🧵👇 (1/n)

submitted 16 days ago • 4 comments

A few tips from the Early Careers Committee on how to enjoy and make the most of your BPS Annual Meeting. Read the whole thing over at biophysics.cld.bz/Biophysical-...

submitted 17 days ago • 0 comments

Random chemistry question 🧪: what is a small organic molecule that exhibits a well-documented conformational change in two different solvents?

submitted 19 days ago • 5 comments

Pushing live production code cooked up by some young coders over a week of sleepness nights in place of a legacy system that is fundamental to the operation of the US government is against every programming best practice.

submitted 19 days ago • 128 comments

🎉 Big news! 🎉 Together with Jianing Li (Purdue Univ.) & John Shelley (@schrodingerinc.bsky.social), I’m organizing a symposium on #CG #Modeling for Molecular & Formulation Design at ACS Fall 2025 (Aug 17-21, Washington, DC)! 🔬✨ For my part, I am grateful for the support of @ensdelyon.bsky.social!

submitted 19 days ago • 1 comment

Our paper is now out in @elife.bsky.social! We performed @cg-martini.bsky.social MD simulations to capture >700 lipid scrambling events in 27 TMEM16 structures to systematically study their lipid scrambling rates and mechanisms. 📃 doi.org/10.7554/eLife.105111.1

submitted 20 days ago • 0 comments

Please check it out - postdoc is available in Struct Biol for Drug Discovery in Cancer in my group at IIT. Great project with potential for impactful results, papers and more ... iit.taleo.net/careersectio...

submitted 19 days ago • 0 comments

Molecular mechanisms of inverse agonism via κ-opioid receptor–G protein complexes. @nchembio Check the #cryoEM #structure of this #membrane #protein in the UniTmp database: https://pdbtm.unitmp.org/entry/8vvf

submitted 21 days ago • 0 comments

Our colleagues in Prague have released a database for molecular biophysics data - mbdb-data.org! 🌍📊 A great step forwards FAIR data in biophysics. 🙌✨ @mosbri.bsky.social

submitted 24 days ago • 1 comment

If you work in drug discovery and you read one thing this weekend, make it this exceptional J Med Chem editorial. Hits on almost every blessed thing I’ve tweetorialized over the last several years. Quantitation and Error Measurements in Dose–Response Curves

submitted 23 days ago • 4 comments

Proud to share: "Ensemble docking for intrinsically disordered proteins" from Dartmouth undergrad Anjali Dhar 24' and grad student Tommy Sisk. We present ensemble docking strategies for IDPs that, remarkably, seem to work! www.biorxiv.org/content/10.1... Code: github.com/paulrobustel...

submitted 23 days ago • 2 comments

So proud of my friends back home in Germany who went out to the streets to protest against the resurgence and normalization of fascism. I wish I was there to join them.

submitted 23 days ago • 1 comment

First new work from @moldynfr.bsky.social and me in collaboration with Sebastian Milster and Joe Dzubiella herein Freiburg: coarse-graining the transport dynamics of particles through responsive media via Langevin equation models. #Chemsky #compchem #softmatter arxiv.org/abs/2501.18484

submitted 24 days ago • 1 comment

The CCDC is running a free workshop on how to access their (beautifully curated) databases using Python in March. Possibly of interest to #ChemEd people - lots of discussions recently about where we can meaningfully teach coding. #ChemSky #iTeachChem www.ccdc.cam.ac.uk/community/ev...

submitted 33 days ago • 1 comment

Have you ever seen a face in an inanimate object, like the foam in your coffee? Human-like face pareidolia emerges in deep neural networks optimized for face and object recognition from Pranjul Gupta and @kathadobs.bsky.social in PLOS CompBio dx.plos.org/10.1371/jour... #neuroskyence

submitted 24 days ago • 1 comment

1/ Working with genomics data often starts with handling FASTA files. Let me show you how Unix commands can make your life easier. 🧵

submitted 23 days ago • 1 comment

Why scratching makes a rash worse and a potential benefit to scratching--it reduced S. aureus on skin. Andrew Liu's paper from our lab is out now at #science #neuroimmune #immunology www.science.org/doi/10.1126/...

submitted 24 days ago • 8 comments

Our study on pasteurising influenza viruses in milk is now out! It's a nice simple story: influenza viruses (including H5N1) are killed really effectively by pasteurisation, but in raw milk they stay infectious - obvious public health implications of both points... (1/2) rdcu.be/d73te

submitted 24 days ago • 8 comments

The F.D.A. approved suzetrigine, a NaV1.8 inhibitor, to treat pain from injury or surgery. It is much more expensive than opioids but hasn't shown the same side effects like nausea and drowsiness, and it is nonaddictive. www.nytimes.com/2025/01/30/h...

submitted 24 days ago • 0 comments

The Living Journal of Computational Molecular Science (LiveCoMS) is on BlueSky! Check out our recent blog post on why @livecomsjournal.bsky.social matters to find out more about us: livecomsjournal.org/index.php/li... #compchem #chemsky

submitted 24 days ago • 0 comments