CompBioPhys
@compbiophys.bsky.social
News and views from the research groups of H. Grubmüller, B. de Groot and A. Godec @MPI-NATGöttingen, Germany, Imprint: https://www.mpinat.mpg.de/en/imprint
Pinned
👉 Join our 'Computer Simulation and Theory of Macromolecules' #workshop in #Hünfeld 🇩🇪 to discuss recent advances in #theory and application of #biomolecular #simulations and contribute to promoting the exchange among the communities of Germany and beyond. #MD @mpi-nat.bsky.social t1p.de/d0lrv
🎉Congratulations from your colleagues to this great honour, Annke! 👏 Indeed - we are very proud to keep Annke as PhD student in our department @mpi-nat.bsky.social ❤️More excellent research projects ahead...
The Faculty of Physics @uni-goettingen.de annually awards the Berliner-Ungewitter Prizes. Congratulations to Annke de Maeyer who receives this award for her exceptional master’s degree👏! We are happy she continues her PhD with us @compbiophys.bsky.social
February 11, 2026 at 3:25 PM
🎉Congratulations from your colleagues to this great honour, Annke! 👏 Indeed - we are very proud to keep Annke as PhD student in our department @mpi-nat.bsky.social ❤️More excellent research projects ahead...
👉 Join our 'Computer Simulation and Theory of Macromolecules' #workshop in #Hünfeld 🇩🇪 to discuss recent advances in #theory and application of #biomolecular #simulations and contribute to promoting the exchange among the communities of Germany and beyond. #MD @mpi-nat.bsky.social t1p.de/d0lrv
February 10, 2026 at 8:18 AM
👉 Join our 'Computer Simulation and Theory of Macromolecules' #workshop in #Hünfeld 🇩🇪 to discuss recent advances in #theory and application of #biomolecular #simulations and contribute to promoting the exchange among the communities of Germany and beyond. #MD @mpi-nat.bsky.social t1p.de/d0lrv
📩 Join our interdisciplinary team as #PhD student or #postdoc and contribute to the project "Theory and #Algorithms for Structure Determination from Single Molecule X-Ray Scattering Images", a new route to the structure determination of biomolecules. #job #XFEL in #Göttingen 🇩🇪
@mpi-nat.bsky.social
@mpi-nat.bsky.social
February 10, 2026 at 8:15 AM
📩 Join our interdisciplinary team as #PhD student or #postdoc and contribute to the project "Theory and #Algorithms for Structure Determination from Single Molecule X-Ray Scattering Images", a new route to the structure determination of biomolecules. #job #XFEL in #Göttingen 🇩🇪
@mpi-nat.bsky.social
@mpi-nat.bsky.social
📜 We present our most recent joint publication with Robert and Colin "Braess’ Paradox in Enzyme Kinetics: Asymmetry from Population Balance without Direct Cooperativity" in the Journal of Chemical #Theory and #Computation! #ATPase #enzyme #MarkovModelling 🔗 pubs.acs.org/doi/10.1021/...
Braess’ Paradox in Enzyme Kinetics: Asymmetry from Population Balance without Direct Cooperativity
The ATPase ABCE1, a member of the ubiquitous ATP-Binding Cassette protein superfamily, is essential in eukaryotic and archaeal ribosome recycling. It comprises a pair of homologous nucleotide-binding ...
pubs.acs.org
February 10, 2026 at 8:09 AM
📜 We present our most recent joint publication with Robert and Colin "Braess’ Paradox in Enzyme Kinetics: Asymmetry from Population Balance without Direct Cooperativity" in the Journal of Chemical #Theory and #Computation! #ATPase #enzyme #MarkovModelling 🔗 pubs.acs.org/doi/10.1021/...
🎉Don't miss this excellent #job opportunity to join the #communication and #media #team @mpi-nat.bsky.social
Unser Team Kommunikation & Medien hat ein neues Intro 🎬 – nur DU fehlst noch!
Wir suchen Verstärkung als Referentin*in für Presse- und Öffentlichkeitsarbeit. Interessiert? Bewirb dich – vielleicht spielst du dann schon bald eine Hauptrolle in unserem Team🥳!
www.mpinat.mpg.de/04-26
Wir suchen Verstärkung als Referentin*in für Presse- und Öffentlichkeitsarbeit. Interessiert? Bewirb dich – vielleicht spielst du dann schon bald eine Hauptrolle in unserem Team🥳!
www.mpinat.mpg.de/04-26
February 9, 2026 at 1:11 PM
🎉Don't miss this excellent #job opportunity to join the #communication and #media #team @mpi-nat.bsky.social
⏩ Tomorrow! #webinar @bioexcelcoe.bsky.social
Happening tomorrow, 10-Feb at 15:00 CET!
Last chance to register for our #webinar on Mastering the Accelerated Weight Histogram method
✍️ bioexcel.eu/5t76
#moleculardynamics
Last chance to register for our #webinar on Mastering the Accelerated Weight Histogram method
✍️ bioexcel.eu/5t76
#moleculardynamics
February 9, 2026 at 1:07 PM
⏩ Tomorrow! #webinar @bioexcelcoe.bsky.social
Reposted by CompBioPhys
Check out our latest review of advanced sampling of membrane transporter dynamics - link.springer.com/chapter/10.1...
Great work from Jon Colburn and @simonlichtinger.bsky.social !
Great work from Jon Colburn and @simonlichtinger.bsky.social !
Advanced Computational Methods in Protein Simulations: A Case Study of Enhanced Sampling Applied to Membrane Transporters
We review the use of state-of-the-art enhanced sampling techniques in molecular dynamics (MD) simulations. We briefly introduce the principles and practical considerations underlying the application o...
link.springer.com
February 8, 2026 at 10:01 PM
Check out our latest review of advanced sampling of membrane transporter dynamics - link.springer.com/chapter/10.1...
Great work from Jon Colburn and @simonlichtinger.bsky.social !
Great work from Jon Colburn and @simonlichtinger.bsky.social !
🧐 You are a physicist or chemist who wants to reveal how life works at the molecular level?
🤓 You know how to combine computer power and theory to solve biological problems?
❤️ You just love doing science?
👉 Send us your application!
🔗 Current job adverts www.mpinat.mpg.de/grubmueller
🤓 You know how to combine computer power and theory to solve biological problems?
❤️ You just love doing science?
👉 Send us your application!
🔗 Current job adverts www.mpinat.mpg.de/grubmueller
February 6, 2026 at 3:09 PM
🧐 You are a physicist or chemist who wants to reveal how life works at the molecular level?
🤓 You know how to combine computer power and theory to solve biological problems?
❤️ You just love doing science?
👉 Send us your application!
🔗 Current job adverts www.mpinat.mpg.de/grubmueller
🤓 You know how to combine computer power and theory to solve biological problems?
❤️ You just love doing science?
👉 Send us your application!
🔗 Current job adverts www.mpinat.mpg.de/grubmueller
Reposted by CompBioPhys
🎗️ reminder that our #webinar on "Mastering the Accelerated Weight Histogram method" will take place next week;
🗓️ 10 February 2026, 15:00 CET
✍️ bioexcel.eu/5t76
#moleculardynamics
🗓️ 10 February 2026, 15:00 CET
✍️ bioexcel.eu/5t76
#moleculardynamics
February 4, 2026 at 10:37 AM
🎗️ reminder that our #webinar on "Mastering the Accelerated Weight Histogram method" will take place next week;
🗓️ 10 February 2026, 15:00 CET
✍️ bioexcel.eu/5t76
#moleculardynamics
🗓️ 10 February 2026, 15:00 CET
✍️ bioexcel.eu/5t76
#moleculardynamics
🥸Don't miss this excellent @bioexcelcoe.bsky.social #webinar! News about #GROMACS @gromacs.bsky.social #MD #simulations #compchem
Find out what new features and improvements come with the new release of #GROMACS 2026
🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok
#webinar #moleculardynamics #compchem
🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok
#webinar #moleculardynamics #compchem
February 5, 2026 at 1:46 PM
🥸Don't miss this excellent @bioexcelcoe.bsky.social #webinar! News about #GROMACS @gromacs.bsky.social #MD #simulations #compchem
Reposted by CompBioPhys
📣 Our department @compbiophys.bsky.social is hiring a PhD Student or Postdoc in the field of theory and methods for non-equilibrium theory and atomistic simulations of complex biomolecules.
Check out our website for the possible projects & further information: ⬇️
www.mpinat.mpg.de/5199181/01-26
Check out our website for the possible projects & further information: ⬇️
www.mpinat.mpg.de/5199181/01-26
February 4, 2026 at 11:52 AM
📣 Our department @compbiophys.bsky.social is hiring a PhD Student or Postdoc in the field of theory and methods for non-equilibrium theory and atomistic simulations of complex biomolecules.
Check out our website for the possible projects & further information: ⬇️
www.mpinat.mpg.de/5199181/01-26
Check out our website for the possible projects & further information: ⬇️
www.mpinat.mpg.de/5199181/01-26
Reposted by CompBioPhys
Interested in best practices for creating and maintaining reproducible workflows for biomolecular simulations?
Join us for our #webinar
🗓️ 17 February 2026, 15:00 CET
✍️ bioexcel.eu/7c2s
#molecularsimulations #workflows #FAIR #SoftwareEngineering
@coderefinery.org
Join us for our #webinar
🗓️ 17 February 2026, 15:00 CET
✍️ bioexcel.eu/7c2s
#molecularsimulations #workflows #FAIR #SoftwareEngineering
@coderefinery.org
January 29, 2026 at 8:52 AM
Interested in best practices for creating and maintaining reproducible workflows for biomolecular simulations?
Join us for our #webinar
🗓️ 17 February 2026, 15:00 CET
✍️ bioexcel.eu/7c2s
#molecularsimulations #workflows #FAIR #SoftwareEngineering
@coderefinery.org
Join us for our #webinar
🗓️ 17 February 2026, 15:00 CET
✍️ bioexcel.eu/7c2s
#molecularsimulations #workflows #FAIR #SoftwareEngineering
@coderefinery.org
Reposted by CompBioPhys
Johanna's paper on the protein hydration shell is online at JACS. Congratulations! Thanks to Philip Anfinrud and his team at NIH for a fruitful collaboration!
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
January 19, 2026 at 10:15 AM
Johanna's paper on the protein hydration shell is online at JACS. Congratulations! Thanks to Philip Anfinrud and his team at NIH for a fruitful collaboration!
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by CompBioPhys
New preprint led by Fan Cao & Giulio Tesei
We present a data-driven “stickiness” scale for amino acids in intrinsically disordered proteins 🍝, learned from SAXS data on 115 proteins. The scale captures effective residue interactions without conflating size and strength
doi.org/10.64898/202...
We present a data-driven “stickiness” scale for amino acids in intrinsically disordered proteins 🍝, learned from SAXS data on 115 proteins. The scale captures effective residue interactions without conflating size and strength
doi.org/10.64898/202...
January 28, 2026 at 7:10 AM
New preprint led by Fan Cao & Giulio Tesei
We present a data-driven “stickiness” scale for amino acids in intrinsically disordered proteins 🍝, learned from SAXS data on 115 proteins. The scale captures effective residue interactions without conflating size and strength
doi.org/10.64898/202...
We present a data-driven “stickiness” scale for amino acids in intrinsically disordered proteins 🍝, learned from SAXS data on 115 proteins. The scale captures effective residue interactions without conflating size and strength
doi.org/10.64898/202...
😲 #Deadline is approaching... Don't miss your chance to join the @bioexcelcoe.bsky.social #summer#school on #biomolecular #simulations in #sardinia 🇮🇹 @gromacs.bsky.social #pmx #hadddock #biobb
The deadline for applications to our Summer School on Biomolecular Simulations 2026 is fast approaching ❗️
🧑🎓Learn from the code developers, build your network and present your work
Submit your application by this Sunday 1st February ➡️ bioexcel.eu/4ooy
#training
🧑🎓Learn from the code developers, build your network and present your work
Submit your application by this Sunday 1st February ➡️ bioexcel.eu/4ooy
#training
January 28, 2026 at 12:11 PM
😲 #Deadline is approaching... Don't miss your chance to join the @bioexcelcoe.bsky.social #summer#school on #biomolecular #simulations in #sardinia 🇮🇹 @gromacs.bsky.social #pmx #hadddock #biobb
🎉 Now also published in @pubs.acs.org #Photonics ⏩ pubs.acs.org/doi/10.1021/... #MINFLUX #microscopy #Bayes
January 13, 2026 at 7:44 AM
🎉 Now also published in @pubs.acs.org #Photonics ⏩ pubs.acs.org/doi/10.1021/... #MINFLUX #microscopy #Bayes
🎉 All the best and a wonderful start in Freiburg for you and your group, Aljaz! The department will miss you😢 but we are looking forward to future collaborations... 🙂📜We'll stay in touch! 🤗
We say goodbye to Aljaz Godec 👋 – the head of the Mathematical bioPhysics research group is accepting a W3 professorship at the @uni-freiburg.de. Congratulations on this achievement 👏! We wish him all the best for the future and many successful research projects.
January 5, 2026 at 8:38 AM
🎉 All the best and a wonderful start in Freiburg for you and your group, Aljaz! The department will miss you😢 but we are looking forward to future collaborations... 🙂📜We'll stay in touch! 🤗
Reposted by CompBioPhys
Happy New Year and all the best for 2026! 🎆🥂🙂🍾🎇
January 1, 2026 at 10:00 AM
Happy New Year and all the best for 2026! 🎆🥂🙂🍾🎇
🎁Just published... our most recent contribution to the study with Oded and Allyn @newyorkuniversity.bsky.social "Large Data Set Analysis Reveals Structural Origin of Peptide Collisional Cross Section Bimodal Behavior" in J Am Soc Mass Spectrom @acs.org Happy reading!🔗
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Large Data Set Analysis Reveals Structural Origin of Peptide Collisional Cross Section Bimodal Behavior
Recent advances in ion mobility spectrometry have enabled the measurement of rotationally averaged collisional cross-sectional area (CCS) for millions of peptides as part of routine proteomic mass spe...
pubs.acs.org
December 22, 2025 at 10:15 AM
🎁Just published... our most recent contribution to the study with Oded and Allyn @newyorkuniversity.bsky.social "Large Data Set Analysis Reveals Structural Origin of Peptide Collisional Cross Section Bimodal Behavior" in J Am Soc Mass Spectrom @acs.org Happy reading!🔗
pubs.acs.org/doi/10.1021/...
pubs.acs.org/doi/10.1021/...
Reposted by CompBioPhys
Don't miss out!
The registration deadline for our Ambassador Program workshop in Slovenia has been extended until 20 December
➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
The registration deadline for our Ambassador Program workshop in Slovenia has been extended until 20 December
➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
BioExcel / EuroCC workshop in Slovenia
Registration for this event is open
Our fourth Ambassador Program workshop is jointly organised and supported by our colleagues at the National Competence Centres in Slovenia, Croatia and Italy. The ...
bioexcel.eu
December 9, 2025 at 12:42 PM
Don't miss out!
The registration deadline for our Ambassador Program workshop in Slovenia has been extended until 20 December
➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
The registration deadline for our Ambassador Program workshop in Slovenia has been extended until 20 December
➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
Reposted by CompBioPhys
☝️ Don't forget to register for our #webinar on 2 December at 15:00 CET
Alessandra Villa will take you through "The GROMACS tutorial suite: from basic to advanced applications"
Register here: bioexcel.eu/4m5m
#moleculardynamics
Alessandra Villa will take you through "The GROMACS tutorial suite: from basic to advanced applications"
Register here: bioexcel.eu/4m5m
#moleculardynamics
November 27, 2025 at 1:09 PM
☝️ Don't forget to register for our #webinar on 2 December at 15:00 CET
Alessandra Villa will take you through "The GROMACS tutorial suite: from basic to advanced applications"
Register here: bioexcel.eu/4m5m
#moleculardynamics
Alessandra Villa will take you through "The GROMACS tutorial suite: from basic to advanced applications"
Register here: bioexcel.eu/4m5m
#moleculardynamics
Reposted by CompBioPhys
🥁 We have opened the registration for our Summer School on Biomolecular Simulations 2026!
Our flagship training event will take place 7-12 June 2026 in Sardinia, Italy 🌞⛱️
More information and how to apply ➡️bioexcel.eu/4ooy
#training #molecularsimulations #community
Our flagship training event will take place 7-12 June 2026 in Sardinia, Italy 🌞⛱️
More information and how to apply ➡️bioexcel.eu/4ooy
#training #molecularsimulations #community
November 14, 2025 at 10:09 AM
🥁 We have opened the registration for our Summer School on Biomolecular Simulations 2026!
Our flagship training event will take place 7-12 June 2026 in Sardinia, Italy 🌞⛱️
More information and how to apply ➡️bioexcel.eu/4ooy
#training #molecularsimulations #community
Our flagship training event will take place 7-12 June 2026 in Sardinia, Italy 🌞⛱️
More information and how to apply ➡️bioexcel.eu/4ooy
#training #molecularsimulations #community
👉Applications will be reviewed on a rolling basis until the #postodc or #phd #position is filled. 📩 Send us your message to explain why you are a great candidate to join the group "Computational Biomolecular Dynamics" of Bert de Groot @mpi-nat.bsky.social 🔗 www.mpinat.mpg.de/degroot #compbiophys
November 14, 2025 at 1:40 PM
👉Applications will be reviewed on a rolling basis until the #postodc or #phd #position is filled. 📩 Send us your message to explain why you are a great candidate to join the group "Computational Biomolecular Dynamics" of Bert de Groot @mpi-nat.bsky.social 🔗 www.mpinat.mpg.de/degroot #compbiophys
👉 Steffen's preprint addressing "Bayesian #MINFLUX localization microscopy" is out @arxiv-soc-ph.bsky.social A rigorous #Bayesian approach should reduce the number of #photons required for 1 nm resolution by a factor of about 4️⃣! 🔗 doi.org/10.48550/arX... @mpi-nat.bsky.social @steschuu.bsky.social
November 14, 2025 at 8:52 AM
👉 Steffen's preprint addressing "Bayesian #MINFLUX localization microscopy" is out @arxiv-soc-ph.bsky.social A rigorous #Bayesian approach should reduce the number of #photons required for 1 nm resolution by a factor of about 4️⃣! 🔗 doi.org/10.48550/arX... @mpi-nat.bsky.social @steschuu.bsky.social
Reposted by CompBioPhys
Save the dates!
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
November 10, 2025 at 3:21 PM
Save the dates!
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference
The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening:
🗓️ 27-30 September 2026
🌐 Brno, Czech Republic
ℹ️ bioexcel.eu/hzr0
Registration opens: 19 January 2026
#moleculardynamics #freeenergy #drugdesign #ai #conference