CompBioPhys
@compbiophys.bsky.social
News and views from the research groups of H. Grubmüller & B. de Groot @MPI-NATGöttingen, Germany, Imprint: https://www.mpinat.mpg.de/en/imprint
Pinned
Wir suchen Dich als #IT -Experten am @mpi-nat.bsky.social in #Göttingen 🇩🇪 für den Betrieb und den Ausbau des Linux-GPU Clusters der Abteilung Theoretische und Computergestützte Biophysik! #joboffer #job #openposition #IT-Stelle
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
👉 Don't miss the next @bioexcelcoe.bsky.social #Webinar with 〰️Carter! @carterjwilson.bsky.social @mpi-nat.bsky.social #GROMACS #proteins #PMX
📢 Join us for our next webinar where Carter J. Wilson from @compbiophys.bsky.social will present our latest work on quantifying covalent modifications in #proteins
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
🗓️ 13 October at 15:00 CET
✍️ bioexcel.eu/zu7m
#ComputerSimulation #freeenergy #GROMACS #PMX
September 29, 2026 at 1:32 PM
👉 Don't miss the next @bioexcelcoe.bsky.social #Webinar with 〰️Carter! @carterjwilson.bsky.social @mpi-nat.bsky.social #GROMACS #proteins #PMX
Reposted by CompBioPhys
New preprint: We demonstrate how to apply FEP-based ligand efficacy modeling to ion channels.
#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP
doi.org/10.64898/202...
#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP
doi.org/10.64898/202...
September 25, 2026 at 1:55 AM
New preprint: We demonstrate how to apply FEP-based ligand efficacy modeling to ion channels.
#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP
doi.org/10.64898/202...
#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP
doi.org/10.64898/202...
Reposted by CompBioPhys
Excited to share our new preprint! 📜
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
September 23, 2026 at 3:27 PM
Excited to share our new preprint! 📜
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
Reposted by CompBioPhys
How does the kinetochore (KT) stay attached to a microtubule (MT) that is constantly assembling and disassembling? In this work, we propose that the answer lies largely in intrinsically disordered regions that form a dynamic interface between the Dam1c ring and the MT.
2/n
2/n
September 23, 2026 at 3:28 PM
How does the kinetochore (KT) stay attached to a microtubule (MT) that is constantly assembling and disassembling? In this work, we propose that the answer lies largely in intrinsically disordered regions that form a dynamic interface between the Dam1c ring and the MT.
2/n
2/n
Reposted by CompBioPhys
In budding yeast, the KT not only stays attached to a dynamic MT, but also shows tension-dependent behavior. Tension stabilizes attachment to a disassembling MT: the stronger you pull, the stronger the attachment, much like a finger trap. Yet overall, KTs bind more strongly to growing MTs. 3/n
September 23, 2026 at 3:29 PM
In budding yeast, the KT not only stays attached to a dynamic MT, but also shows tension-dependent behavior. Tension stabilizes attachment to a disassembling MT: the stronger you pull, the stronger the attachment, much like a finger trap. Yet overall, KTs bind more strongly to growing MTs. 3/n
Reposted by CompBioPhys
To understand this behavior, we simulated the complete Dam1c ring–MT complex using CALVADOS. We found that the ring binds the MT through a multivalent electrostatic interface formed mainly by intrinsically disordered regions. 4/n
September 23, 2026 at 3:29 PM
To understand this behavior, we simulated the complete Dam1c ring–MT complex using CALVADOS. We found that the ring binds the MT through a multivalent electrostatic interface formed mainly by intrinsically disordered regions. 4/n
Reposted by CompBioPhys
Because individual contacts are short-lived and constantly reform, much like in the ProTα–H1 complex, the whole interface remains highly dynamic, allowing the ring to diffuse rapidly along the MT. 5/n
September 23, 2026 at 3:30 PM
Because individual contacts are short-lived and constantly reform, much like in the ProTα–H1 complex, the whole interface remains highly dynamic, allowing the ring to diffuse rapidly along the MT. 5/n
Reposted by CompBioPhys
Then what stops it from diffusing off the tip? One argument against a diffusive ring is that it will slide right off a growing tip, which lacks large curled protofilaments (PFs) to sterically block it. We find that this dynamic interface itself creates a substantial barrier to ring escape. 6/n
September 23, 2026 at 3:30 PM
Then what stops it from diffusing off the tip? One argument against a diffusive ring is that it will slide right off a growing tip, which lacks large curled protofilaments (PFs) to sterically block it. We find that this dynamic interface itself creates a substantial barrier to ring escape. 6/n
Reposted by CompBioPhys
Even when all PFs are straight and the tip is blunt, it takes a lot of force to pull the ring off. But this force can be reduced by making the tip more ragged: a tapered shape lets the tail contacts unbind gradually instead of breaking all at once. 7/n
September 23, 2026 at 3:31 PM
Even when all PFs are straight and the tip is blunt, it takes a lot of force to pull the ring off. But this force can be reduced by making the tip more ragged: a tapered shape lets the tail contacts unbind gradually instead of breaking all at once. 7/n
Reposted by CompBioPhys
So what about curled PFs? They surely can block the ring from sliding. To test this, we used our previously developed ultra-CG model of MT-end dynamics. And yes, long PFs distributed symmetrically around the ring can create a high barrier to unbinding. 8/n
September 23, 2026 at 3:31 PM
So what about curled PFs? They surely can block the ring from sliding. To test this, we used our previously developed ultra-CG model of MT-end dynamics. And yes, long PFs distributed symmetrically around the ring can create a high barrier to unbinding. 8/n
Reposted by CompBioPhys
The catch is that realistic shortening MT tips have only a few long PFs. Using tip structures based on our previous cryo-ET data, we find that the force strongly depends on PF arrangement: when long PFs cluster together, the ring can tilt and bypass them, creating a low-barrier escape route. 9/n
September 23, 2026 at 3:32 PM
The catch is that realistic shortening MT tips have only a few long PFs. Using tip structures based on our previous cryo-ET data, we find that the force strongly depends on PF arrangement: when long PFs cluster together, the ring can tilt and bypass them, creating a low-barrier escape route. 9/n
Reposted by CompBioPhys
Putting both contributions together and accounting for the full ensemble of possible MT-tip structures, we obtain rupture forces close to experiment. The key point is that detachment is dominated by rare, weak-grip configurations rather than by the average tip. 10/n
September 23, 2026 at 3:32 PM
Putting both contributions together and accounting for the full ensemble of possible MT-tip structures, we obtain rupture forces close to experiment. The key point is that detachment is dominated by rare, weak-grip configurations rather than by the average tip. 10/n
Reposted by CompBioPhys
This also explains the stronger attachment to growing tips: they are blunt and do not have the weak-grip configurations of shortening ends, such as tapered shapes and clustered long PFs. So the tails grip them really strongly. 11/n
September 23, 2026 at 3:33 PM
This also explains the stronger attachment to growing tips: they are blunt and do not have the weak-grip configurations of shortening ends, such as tapered shapes and clustered long PFs. So the tails grip them really strongly. 11/n
Reposted by CompBioPhys
🛑 The 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻 𝗱𝗲𝗮𝗱𝗹𝗶𝗻𝗲 for our #workshop in Athens, Greece is tomorrow, 𝗙𝗿𝗶𝗱𝗮𝘆 𝟮𝟱𝘁𝗵 𝗦𝗲𝗽𝘁𝗲𝗺𝗯𝗲𝗿
Don't miss out and register➡️ bioexcel.eu/a9nq
@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
Don't miss out and register➡️ bioexcel.eu/a9nq
@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
September 24, 2026 at 8:11 AM
🛑 The 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻 𝗱𝗲𝗮𝗱𝗹𝗶𝗻𝗲 for our #workshop in Athens, Greece is tomorrow, 𝗙𝗿𝗶𝗱𝗮𝘆 𝟮𝟱𝘁𝗵 𝗦𝗲𝗽𝘁𝗲𝗺𝗯𝗲𝗿
Don't miss out and register➡️ bioexcel.eu/a9nq
@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
Don't miss out and register➡️ bioexcel.eu/a9nq
@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
Great news! 🎉 Congrats to @maxotubule.bsky.social @maksimkalutskii.bsky.social @mpi-nat.bsky.social and Birkbeck, University of London! Happy reading!! 📜
Excited to share our new preprint! 📜
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
Here, we used CALVADOS and ultra-CG models to show how the kinetochore establishes a robust attachment to the dynamic microtubule end.
Spoiler: IDRs 🧵 1/n
www.biorxiv.org/content/10.6...
September 24, 2026 at 10:29 AM
Great news! 🎉 Congrats to @maxotubule.bsky.social @maksimkalutskii.bsky.social @mpi-nat.bsky.social and Birkbeck, University of London! Happy reading!! 📜
Reposted by CompBioPhys
✍ Don't forget to register for our special edition webinar happening next week, where you will get 1️⃣, 2️⃣, 3️⃣ talks from our Summer School 2026 poster prize winners!
👇
👇
📢 Our next webinar is a special edition featuring the BioExcel Summer School 2026 poster prize winners:
🗓️ 22 September at 15:00 CET
Registration and further information ➡️bioexcel.eu/7hzg
Find out more about our 3️⃣ speakers and their research...
🗓️ 22 September at 15:00 CET
Registration and further information ➡️bioexcel.eu/7hzg
Find out more about our 3️⃣ speakers and their research...
September 17, 2026 at 9:12 AM
✍ Don't forget to register for our special edition webinar happening next week, where you will get 1️⃣, 2️⃣, 3️⃣ talks from our Summer School 2026 poster prize winners!
👇
👇
Wir suchen Dich als #IT -Experten am @mpi-nat.bsky.social in #Göttingen 🇩🇪 für den Betrieb und den Ausbau des Linux-GPU Clusters der Abteilung Theoretische und Computergestützte Biophysik! #joboffer #job #openposition #IT-Stelle
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
September 17, 2026 at 11:28 AM
Wir suchen Dich als #IT -Experten am @mpi-nat.bsky.social in #Göttingen 🇩🇪 für den Betrieb und den Ausbau des Linux-GPU Clusters der Abteilung Theoretische und Computergestützte Biophysik! #joboffer #job #openposition #IT-Stelle
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
🔗 www.mpinat.mpg.de/5292977/23-26
📩 Bewirb Dich bis 📅 18.10.2026!
📜 We're delighted to share the latest preprint from David that suggests heuristics for more efficient non-equilibrium free energy calculations of realistic molecular systems.
@arxiv.bsky.social @mpi-nat.bsky.social
🔗 Further details: arxiv.org/abs/2609.10519
@arxiv.bsky.social @mpi-nat.bsky.social
🔗 Further details: arxiv.org/abs/2609.10519
September 11, 2026 at 10:20 AM
📜 We're delighted to share the latest preprint from David that suggests heuristics for more efficient non-equilibrium free energy calculations of realistic molecular systems.
@arxiv.bsky.social @mpi-nat.bsky.social
🔗 Further details: arxiv.org/abs/2609.10519
@arxiv.bsky.social @mpi-nat.bsky.social
🔗 Further details: arxiv.org/abs/2609.10519
Reposted by CompBioPhys
11 speakers explore research & big questions – from democracy and climate to AI, cooperation & killer asteroids: check out the programme of this year’s science series at
📚 Göttinger Literaturherbst, Oct. 2.-11.: www.literaturherbst.com/programm/wis...
📚 Göttinger Literaturherbst, Oct. 2.-11.: www.literaturherbst.com/programm/wis...
August 20, 2026 at 1:03 PM
11 speakers explore research & big questions – from democracy and climate to AI, cooperation & killer asteroids: check out the programme of this year’s science series at
📚 Göttinger Literaturherbst, Oct. 2.-11.: www.literaturherbst.com/programm/wis...
📚 Göttinger Literaturherbst, Oct. 2.-11.: www.literaturherbst.com/programm/wis...
Reposted by CompBioPhys
Many snapshots of the cancer protein p53, superimposed on top of one another and color-coded, illustrate the complex motion patterns of this intrinsically disordered protein. Some of the transient structural elements appear as “helix-like structures”.
© @dszollosi.bsky.social / MPI-NAT
(3/3)
© @dszollosi.bsky.social / MPI-NAT
(3/3)
August 10, 2026 at 11:50 AM
Many snapshots of the cancer protein p53, superimposed on top of one another and color-coded, illustrate the complex motion patterns of this intrinsically disordered protein. Some of the transient structural elements appear as “helix-like structures”.
© @dszollosi.bsky.social / MPI-NAT
(3/3)
© @dszollosi.bsky.social / MPI-NAT
(3/3)
Reposted by CompBioPhys
🎓 From PhD to Nobel Prize:
Join our PhD day for a Q&A with Nobel laureates Erwin Neher + Stefan Hell, a PhD poster session + info booths on careers, funding, startups, mental health, equal opportunities + more for early career scientits in Göttingen.
📅 Sept 4 | 📝 events.gwdg.de/event/1513/
Join our PhD day for a Q&A with Nobel laureates Erwin Neher + Stefan Hell, a PhD poster session + info booths on careers, funding, startups, mental health, equal opportunities + more for early career scientits in Göttingen.
📅 Sept 4 | 📝 events.gwdg.de/event/1513/
August 11, 2026 at 12:21 PM
🎓 From PhD to Nobel Prize:
Join our PhD day for a Q&A with Nobel laureates Erwin Neher + Stefan Hell, a PhD poster session + info booths on careers, funding, startups, mental health, equal opportunities + more for early career scientits in Göttingen.
📅 Sept 4 | 📝 events.gwdg.de/event/1513/
Join our PhD day for a Q&A with Nobel laureates Erwin Neher + Stefan Hell, a PhD poster session + info booths on careers, funding, startups, mental health, equal opportunities + more for early career scientits in Göttingen.
📅 Sept 4 | 📝 events.gwdg.de/event/1513/
Reposted by CompBioPhys
How researchers visualized, for the 1st time, how the 3D structure of cancer protein p53 changes dynamically over time – in slow motion up to ultrafast time lapse:
www.mpinat.mpg.de/5304698/pr_2...
lead researchers: Helmut Grubmüller (head of @compbiophys.bsky.social) + Christian Griesinger
(2/3)
www.mpinat.mpg.de/5304698/pr_2...
lead researchers: Helmut Grubmüller (head of @compbiophys.bsky.social) + Christian Griesinger
(2/3)
Cancer protein p53 observed in action
Researchers unveil dynamic 3D structures of cancer protein p53, revealing unexpected order and complexity in its function.
www.mpinat.mpg.de
August 10, 2026 at 11:49 AM
How researchers visualized, for the 1st time, how the 3D structure of cancer protein p53 changes dynamically over time – in slow motion up to ultrafast time lapse:
www.mpinat.mpg.de/5304698/pr_2...
lead researchers: Helmut Grubmüller (head of @compbiophys.bsky.social) + Christian Griesinger
(2/3)
www.mpinat.mpg.de/5304698/pr_2...
lead researchers: Helmut Grubmüller (head of @compbiophys.bsky.social) + Christian Griesinger
(2/3)
Reposted by CompBioPhys
Looks unorganized to you? It isn’t. Indeed, you are looking at fixed 3D structures of the cancer protein p53. It can adopt at least 50 different 3D structures and is much more ordered than previously thought!
🎥© @dszollosi.bsky.social l / MPI-NAT
@compbiophys.bsky.social
(1/3)
🎥© @dszollosi.bsky.social l / MPI-NAT
@compbiophys.bsky.social
(1/3)
August 10, 2026 at 11:46 AM
Looks unorganized to you? It isn’t. Indeed, you are looking at fixed 3D structures of the cancer protein p53. It can adopt at least 50 different 3D structures and is much more ordered than previously thought!
🎥© @dszollosi.bsky.social l / MPI-NAT
@compbiophys.bsky.social
(1/3)
🎥© @dszollosi.bsky.social l / MPI-NAT
@compbiophys.bsky.social
(1/3)
Reposted by CompBioPhys
Fantastic opportunity at @pasteur.fr in Spyros’ brand new lab, especially if you like protein design 🎉
🚨 JOB ALERT🚨
We are very excited to be hiring the lab's ✨very first postdoc✨!
Work on new AI technologies for decoding antigen protein evolution in a fresh research environment, at the heart of Paris 🇫🇷
Details & link to apply: research.pasteur.fr/en/job/postd...
Deadline: Sep 1st
We are very excited to be hiring the lab's ✨very first postdoc✨!
Work on new AI technologies for decoding antigen protein evolution in a fresh research environment, at the heart of Paris 🇫🇷
Details & link to apply: research.pasteur.fr/en/job/postd...
Deadline: Sep 1st
July 22, 2026 at 1:13 PM
Fantastic opportunity at @pasteur.fr in Spyros’ brand new lab, especially if you like protein design 🎉
We are hiring an #IT expert! Interested to join our department
@mpi-nat.bsky.social in #Göttingen 🇩🇪 as Hardware Operations Technician (IT-Systemtechniker*in)? Please apply! 📩 #joboffer #job #openposition
🔗 www.mpinat.mpg.de/5292977/23-26
📅 Don't miss the application deadline: August 23, 2026
@mpi-nat.bsky.social in #Göttingen 🇩🇪 as Hardware Operations Technician (IT-Systemtechniker*in)? Please apply! 📩 #joboffer #job #openposition
🔗 www.mpinat.mpg.de/5292977/23-26
📅 Don't miss the application deadline: August 23, 2026
July 16, 2026 at 2:14 PM
We are hiring an #IT expert! Interested to join our department
@mpi-nat.bsky.social in #Göttingen 🇩🇪 as Hardware Operations Technician (IT-Systemtechniker*in)? Please apply! 📩 #joboffer #job #openposition
🔗 www.mpinat.mpg.de/5292977/23-26
📅 Don't miss the application deadline: August 23, 2026
@mpi-nat.bsky.social in #Göttingen 🇩🇪 as Hardware Operations Technician (IT-Systemtechniker*in)? Please apply! 📩 #joboffer #job #openposition
🔗 www.mpinat.mpg.de/5292977/23-26
📅 Don't miss the application deadline: August 23, 2026