Martin Vögele
@martinvoegele.bsky.social
Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
All views my own.
Website: https://martinvoegele.github.io/
Pinned
Now online at JCTC:
“Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?”
Our answer: Yes, it is!
And we can use it to predict ligand efficacy.
pubs.acs.org/doi/10.1021/...
“Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?”
Our answer: Yes, it is!
And we can use it to predict ligand efficacy.
pubs.acs.org/doi/10.1021/...
November 11, 2025 at 2:42 AM
Reposted by Martin Vögele
I find this remarkable:
The Dresden Codex, one of the few surviving Mayan manuscripts, contains tables that give highly accurate timings of solar eclipses over more than 700 years, from 350 CE to the 12 century. 🧪🔭
www.science.org/doi/10.1126/...
The Dresden Codex, one of the few surviving Mayan manuscripts, contains tables that give highly accurate timings of solar eclipses over more than 700 years, from 350 CE to the 12 century. 🧪🔭
www.science.org/doi/10.1126/...
November 11, 2025 at 12:49 AM
I find this remarkable:
The Dresden Codex, one of the few surviving Mayan manuscripts, contains tables that give highly accurate timings of solar eclipses over more than 700 years, from 350 CE to the 12 century. 🧪🔭
www.science.org/doi/10.1126/...
The Dresden Codex, one of the few surviving Mayan manuscripts, contains tables that give highly accurate timings of solar eclipses over more than 700 years, from 350 CE to the 12 century. 🧪🔭
www.science.org/doi/10.1126/...
Reposted by Martin Vögele
Our latest paper on the interpretation on Neural Network Potentials is now published on Nature Communications: nature.com/articles/s41.... Congratulations to Klara Bonneau, Jonas Lederer and all authors. In collaboration with Klaus-Robert Müller's group.
Peering inside the black box by learning the relevance of many-body functions in neural network potentials - Nature Communications
Machine-learned force fields are becoming increasingly popular but suffer from their “black-box” nature. Here the authors adapt explainable AI techniques to coarse-grained graph neural network potenti...
nature.com
November 10, 2025 at 4:28 PM
Our latest paper on the interpretation on Neural Network Potentials is now published on Nature Communications: nature.com/articles/s41.... Congratulations to Klara Bonneau, Jonas Lederer and all authors. In collaboration with Klaus-Robert Müller's group.
November 9, 2025 at 7:25 PM
Reposted by Martin Vögele
A high-resolution digital map allows people to plan their routes along the ancient roads of the Roman Empire
go.nature.com/4nHZmoM
go.nature.com/4nHZmoM
‘Google Maps’ for Roman roads reveals vast extent of ancient network
Nature - A high-resolution digital map nearly doubles the known length of the ancient road network.
go.nature.com
November 9, 2025 at 10:08 AM
A high-resolution digital map allows people to plan their routes along the ancient roads of the Roman Empire
go.nature.com/4nHZmoM
go.nature.com/4nHZmoM
While Campus Galli in Meßkirch, Germany aims to eventually build a monumental stone abbey using only the methods available in the 9th century, a temporary wooden church fulfills its role for now — just as early medieval monasteries once began.
#CampusGalli #Carpentry #ExperimentalArchaeology
#CampusGalli #Carpentry #ExperimentalArchaeology
November 9, 2025 at 11:38 AM
While Campus Galli in Meßkirch, Germany aims to eventually build a monumental stone abbey using only the methods available in the 9th century, a temporary wooden church fulfills its role for now — just as early medieval monasteries once began.
#CampusGalli #Carpentry #ExperimentalArchaeology
#CampusGalli #Carpentry #ExperimentalArchaeology
Construction of the new central station marks one of Stuttgart's most far-reaching transformations. The old terminus station is turned into a through station with all tracks underground, allowing for major urban development on the freed surface.
#Stuttgart21 #Transit #UrbanDevelopment
#Stuttgart21 #Transit #UrbanDevelopment
November 9, 2025 at 12:53 AM
Construction of the new central station marks one of Stuttgart's most far-reaching transformations. The old terminus station is turned into a through station with all tracks underground, allowing for major urban development on the freed surface.
#Stuttgart21 #Transit #UrbanDevelopment
#Stuttgart21 #Transit #UrbanDevelopment
Yesterday, six years after graduating, I gave a career talk for my PhD supervisor Gerhard Hummer's department.
Joining their group retreat at the famous Harnack House in Berlin came with so much nostalgia and joyous reunions, but also cutting-edge science, new friends, and fabulous autumn weather!
Joining their group retreat at the famous Harnack House in Berlin came with so much nostalgia and joyous reunions, but also cutting-edge science, new friends, and fabulous autumn weather!
November 7, 2025 at 2:37 PM
Yesterday, six years after graduating, I gave a career talk for my PhD supervisor Gerhard Hummer's department.
Joining their group retreat at the famous Harnack House in Berlin came with so much nostalgia and joyous reunions, but also cutting-edge science, new friends, and fabulous autumn weather!
Joining their group retreat at the famous Harnack House in Berlin came with so much nostalgia and joyous reunions, but also cutting-edge science, new friends, and fabulous autumn weather!
Reposted by Martin Vögele
My wife has volunteered at a local food bank for years and confirms what many of you have probably heard: in this case, straight cash is a good donation if you can do it.
The food banks have better access and buying power than individuals do, and can try to address item imbalances as they see them.
The food banks have better access and buying power than individuals do, and can try to address item imbalances as they see them.
October 31, 2025 at 3:13 PM
My wife has volunteered at a local food bank for years and confirms what many of you have probably heard: in this case, straight cash is a good donation if you can do it.
The food banks have better access and buying power than individuals do, and can try to address item imbalances as they see them.
The food banks have better access and buying power than individuals do, and can try to address item imbalances as they see them.
Reposted by Martin Vögele
📜 New preprint! We developed PoGö, an algorithm to optimize the essential dynamics of GöMartini proteins based on all-atom simulations: www.biorxiv.org/content/10.1...
October 27, 2025 at 7:54 AM
📜 New preprint! We developed PoGö, an algorithm to optimize the essential dynamics of GöMartini proteins based on all-atom simulations: www.biorxiv.org/content/10.1...
The #Heuneburg was one of the most important Celtic centers in Central Europe until it was abandoned after a devastating fire in the 5th century BC.
Today, an open air museum shows reconstructions of some of the houses and of parts of the fortification.
#History #Archaeology #Museum
Today, an open air museum shows reconstructions of some of the houses and of parts of the fortification.
#History #Archaeology #Museum
October 27, 2025 at 4:23 AM
The #Heuneburg was one of the most important Celtic centers in Central Europe until it was abandoned after a devastating fire in the 5th century BC.
Today, an open air museum shows reconstructions of some of the houses and of parts of the fortification.
#History #Archaeology #Museum
Today, an open air museum shows reconstructions of some of the houses and of parts of the fortification.
#History #Archaeology #Museum
German waiters must love me because of how much I've internalized American tipping culture. 💸
October 26, 2025 at 12:50 PM
German waiters must love me because of how much I've internalized American tipping culture. 💸
Reposted by Martin Vögele
Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries!
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
October 24, 2025 at 1:20 AM
Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries!
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
Reposted by Martin Vögele
Largest study of its kind shows AI assistants misrepresent news content 45% of the time – regardless of language or territory. www.bbc.co.uk/mediacentre/...
Largest study of its kind shows AI assistants misrepresent news content 45% of the time – regardless of language or territory
An intensive international study was coordinated by the European Broadcasting Union (EBU) and led by the BBC
www.bbc.co.uk
October 23, 2025 at 5:17 PM
Largest study of its kind shows AI assistants misrepresent news content 45% of the time – regardless of language or territory. www.bbc.co.uk/mediacentre/...
October 23, 2025 at 12:21 PM
Reposted by Martin Vögele
What if we did a single run and declared victory
October 23, 2025 at 2:28 AM
What if we did a single run and declared victory
Reposted by Martin Vögele
Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany.
Pre-registration will open in early 2026.
Pre-registration will open in early 2026.
October 21, 2025 at 3:25 PM
Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany.
Pre-registration will open in early 2026.
Pre-registration will open in early 2026.
Reposted by Martin Vögele
We (@sobuelow.bsky.social) developed AF-CALVADOS to integrate AlphaFold and CALVADOS to simulate flexible multidomain proteins at scale
See preprint for:
— Ensembles of >12000 full-length human proteins
— Analysis of IDRs in >1500 TFs
📜 doi.org/10.1101/2025...
💾 github.com/KULL-Centre/...
See preprint for:
— Ensembles of >12000 full-length human proteins
— Analysis of IDRs in >1500 TFs
📜 doi.org/10.1101/2025...
💾 github.com/KULL-Centre/...
October 20, 2025 at 11:26 AM
We (@sobuelow.bsky.social) developed AF-CALVADOS to integrate AlphaFold and CALVADOS to simulate flexible multidomain proteins at scale
See preprint for:
— Ensembles of >12000 full-length human proteins
— Analysis of IDRs in >1500 TFs
📜 doi.org/10.1101/2025...
💾 github.com/KULL-Centre/...
See preprint for:
— Ensembles of >12000 full-length human proteins
— Analysis of IDRs in >1500 TFs
📜 doi.org/10.1101/2025...
💾 github.com/KULL-Centre/...
Reposted by Martin Vögele
The recorded videos are HERE! We've finally posted all the recorded talks from the Boston's Free Energy Workshop 2025.
If you missed the event, now's your chance to catch up!
youtube.com/playlist?lis...
If you missed the event, now's your chance to catch up!
youtube.com/playlist?lis...
October 20, 2025 at 6:11 PM
The recorded videos are HERE! We've finally posted all the recorded talks from the Boston's Free Energy Workshop 2025.
If you missed the event, now's your chance to catch up!
youtube.com/playlist?lis...
If you missed the event, now's your chance to catch up!
youtube.com/playlist?lis...
October 19, 2025 at 6:49 PM
Reposted by Martin Vögele
📢 New preprint:
Experiment-guided AlphaFold3 resolves accurate protein ensembles.
doi.org/10.1101/2025...
AlphaFold3 is incredible, but has crucial limitations: it typically collapses to a single conformation, ignoring the inherent dynamics of proteins. And it can be wrong. Here's a solution. 🧵👇
Experiment-guided AlphaFold3 resolves accurate protein ensembles.
doi.org/10.1101/2025...
AlphaFold3 is incredible, but has crucial limitations: it typically collapses to a single conformation, ignoring the inherent dynamics of proteins. And it can be wrong. Here's a solution. 🧵👇
October 18, 2025 at 6:59 PM
📢 New preprint:
Experiment-guided AlphaFold3 resolves accurate protein ensembles.
doi.org/10.1101/2025...
AlphaFold3 is incredible, but has crucial limitations: it typically collapses to a single conformation, ignoring the inherent dynamics of proteins. And it can be wrong. Here's a solution. 🧵👇
Experiment-guided AlphaFold3 resolves accurate protein ensembles.
doi.org/10.1101/2025...
AlphaFold3 is incredible, but has crucial limitations: it typically collapses to a single conformation, ignoring the inherent dynamics of proteins. And it can be wrong. Here's a solution. 🧵👇
Reposted by Martin Vögele
It’s official: ChatGPT can't draw a GPCR, but you’ll master them in the Filizola Lab
😜 Join Us! (send your CV and the names of at least two references to my institutional email) #Postdoc #scientist #research
😜 Join Us! (send your CV and the names of at least two references to my institutional email) #Postdoc #scientist #research
October 17, 2025 at 4:50 AM
It’s official: ChatGPT can't draw a GPCR, but you’ll master them in the Filizola Lab
😜 Join Us! (send your CV and the names of at least two references to my institutional email) #Postdoc #scientist #research
😜 Join Us! (send your CV and the names of at least two references to my institutional email) #Postdoc #scientist #research
Reposted by Martin Vögele
wikipedia's data shows that AI is siphoning traffic away from the site, which is a danger to its sustainability. ironically Wikipedia is more important than ever to users who want reliable information instead of slop, and to AI companies that need it for training data www.404media.co/wikipedia-sa...
Wikipedia Says AI Is Causing a Dangerous Decline in Human Visitors
“With fewer visits to Wikipedia, fewer volunteers may grow and enrich the content, and fewer individual donors may support this work.”
www.404media.co
October 17, 2025 at 1:15 AM
wikipedia's data shows that AI is siphoning traffic away from the site, which is a danger to its sustainability. ironically Wikipedia is more important than ever to users who want reliable information instead of slop, and to AI companies that need it for training data www.404media.co/wikipedia-sa...
Reposted by Martin Vögele
Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2
October 16, 2025 at 10:06 PM
Do you want to invent the future of Chemistry with us? We‘re looking for a "Digital Native” Organic Chemist to join our team at Microsoft Research AI for Science. We offer an amazing environment where you can do deep research with passionate and talented colleagues to solve problems that matter! 1/2
Reposted by Martin Vögele
In the early days of quantum chemistry, before we had computers to calculate the shapes of electron orbitals, one man invented a mechanical machine that simulated their shapes. My latest column for @chemistryworld.com
www.chemistryworld.com/opinion/the-...
www.chemistryworld.com/opinion/the-...
The simple machine that visualised atomic orbitals
In 1931, Harvey Elliott White developed a device that traced out the shapes of electron clouds by approximating solutions to the Schrödinger equation
www.chemistryworld.com
September 18, 2025 at 9:37 AM
In the early days of quantum chemistry, before we had computers to calculate the shapes of electron orbitals, one man invented a mechanical machine that simulated their shapes. My latest column for @chemistryworld.com
www.chemistryworld.com/opinion/the-...
www.chemistryworld.com/opinion/the-...