CompBioPhys
@compbiophys.bsky.social
News and views from the research groups of H. Grubmüller, B. de Groot and A. Godec @MPI-NATGöttingen, Germany, Imprint: http://mpinat.mpg.de/en/imprint
Pinned
👉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
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
Reposted by CompBioPhys
Join us for our next #webinar where we will provide an overview of the #GROMACS Tutorials Suite
We will cover different methods and installation of all the necessary software requirements
🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m
#moleculardynamics #freeenergy #enhancedsampling
We will cover different methods and installation of all the necessary software requirements
🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m
#moleculardynamics #freeenergy #enhancedsampling
November 12, 2025 at 12:35 PM
Join us for our next #webinar where we will provide an overview of the #GROMACS Tutorials Suite
We will cover different methods and installation of all the necessary software requirements
🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m
#moleculardynamics #freeenergy #enhancedsampling
We will cover different methods and installation of all the necessary software requirements
🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m
#moleculardynamics #freeenergy #enhancedsampling
Don't miss your chance to participate in the upcoming @bioexcelcoe.bsky.social Workshop in Ljubiljana 🇸🇮 Save the date already now🔜 11-12 February 2026! Registration is open!
📢 Our Ambassador Program Adriatic Edition workshop is open for registration ➡️ bioexcel.eu/3c00
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
Lectures and hands-on tutorials covering #BioBB #HADDOCK and #PMX
🗓️ 11-12 February 2026
🌍 Ljubljana, Slovenia
In collaboration with @euroccslovakia.bsky.social EuroCC Italy EuroCC Croatia
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
November 6, 2025 at 9:11 AM
Don't miss your chance to participate in the upcoming @bioexcelcoe.bsky.social Workshop in Ljubiljana 🇸🇮 Save the date already now🔜 11-12 February 2026! Registration is open!
Reposted by CompBioPhys
🚨 Happening this Thursaday🚨
🗓️ 6 Nov 2025
⏱️ 16.00 - 17.00 CEST
We will host Dr. Simone Aureli from the University of Geneve.
You will receive the link via email if you are already a member of #GPCR_FORUM. If you haven't already, consider becoming a member to avoid missing any of our events.
🗓️ 6 Nov 2025
⏱️ 16.00 - 17.00 CEST
We will host Dr. Simone Aureli from the University of Geneve.
You will receive the link via email if you are already a member of #GPCR_FORUM. If you haven't already, consider becoming a member to avoid missing any of our events.
November 4, 2025 at 10:43 AM
🚨 Happening this Thursaday🚨
🗓️ 6 Nov 2025
⏱️ 16.00 - 17.00 CEST
We will host Dr. Simone Aureli from the University of Geneve.
You will receive the link via email if you are already a member of #GPCR_FORUM. If you haven't already, consider becoming a member to avoid missing any of our events.
🗓️ 6 Nov 2025
⏱️ 16.00 - 17.00 CEST
We will host Dr. Simone Aureli from the University of Geneve.
You will receive the link via email if you are already a member of #GPCR_FORUM. If you haven't already, consider becoming a member to avoid missing any of our events.
Many thanks for keeping such an excellent and inspiring 🍂 event here in #Göttingen! Also 2025 was a festival of highlights! 👍 #Literaturherbst
Curtain down – our 2025 scientific lecture series at the literature festival Göttinger Literaturherbst has come to an end! Ten evenings, lots of new insights, inspiring discussions. Big thank you to all speakers, moderators, organizers, & visitors. @mpimmg.bsky.social @mpsgoettingen.bsky.social
November 4, 2025 at 2:42 PM
Many thanks for keeping such an excellent and inspiring 🍂 event here in #Göttingen! Also 2025 was a festival of highlights! 👍 #Literaturherbst
🎉 Thanks to @bioexcelcoe.bsky.social for reposting the news about our recent 📝 #publication by @sudars.bsky.social et al. in #JCIM @pubs.acs.org ❤️about #GAFF2/ABCG2 parametrization in free-energy #simulations!
🔥Hot off the press!
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Assessing the performance of the GAFF2/ABCG2 parametrization in protein-ligand relative binding free-energy simulations using non-equilibrium alchemy.
Read to learn more ➡️ bit.ly/43aLrA9
@compbiophys.bsky.social
#molecular #simulation #drugdiscovery
Evaluation of the ABCG2 Charge Model in Protein–Ligand Binding Free-Energy Calculations
Accurate binding free energy prediction is vital for drug design, motivating the assessment of new force field models. Here, we evaluate the ABCG2 charge model with nonequilibrium alchemical free-ener...
bit.ly
November 4, 2025 at 2:39 PM
🎉 Thanks to @bioexcelcoe.bsky.social for reposting the news about our recent 📝 #publication by @sudars.bsky.social et al. in #JCIM @pubs.acs.org ❤️about #GAFF2/ABCG2 parametrization in free-energy #simulations!
Don't miss your opportunity and provide your #feedback to the @bioexcelcoe.bsky.social survey 2025!
Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1
Please take this opportunity to provide us with your feedback!
Please take this opportunity to provide us with your feedback!
October 28, 2025 at 7:57 AM
Don't miss your opportunity and provide your #feedback to the @bioexcelcoe.bsky.social survey 2025!
Congrats to the new preprint @maksimkalutskii.bsky.social and @carterjwilson.bsky.social 🎉and the new #poGö algorithm! @mpi-nat.bsky.social
📜 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 8:34 AM
Congrats to the new preprint @maksimkalutskii.bsky.social and @carterjwilson.bsky.social 🎉and the new #poGö algorithm! @mpi-nat.bsky.social
Wir suchen eine studentische Hilfskraft aus dem Großraum Gö, die uns bei der Wartung und dem Ausbau unseres Linux Clusters @mpi-nat.bsky.social tatkräftig unterstützen möchte. Eine prima Gelegenheit praktische Erfahrungen zu sammeln. Mehr Infos: Ausschreibung 37-25 www.mpinat.mpg.de/5121412/37-2...
Studentische Hilfskraft (w/m/d) - zur Unterstützung bei dem Ausbau und der Wartung unseres Linux-Clusters -
Die Abteilung Theoretische und Computergestützte Biophysik (Prof. Dr. Helmut Grubmüller) sucht zum nächstmöglichen Zeitpunkt eine Studentische Hilfskraft (w/m/d) - zur Unterstützung bei dem Ausbau und...
www.mpinat.mpg.de
October 1, 2025 at 8:53 AM
Wir suchen eine studentische Hilfskraft aus dem Großraum Gö, die uns bei der Wartung und dem Ausbau unseres Linux Clusters @mpi-nat.bsky.social tatkräftig unterstützen möchte. Eine prima Gelegenheit praktische Erfahrungen zu sammeln. Mehr Infos: Ausschreibung 37-25 www.mpinat.mpg.de/5121412/37-2...
Reposted by CompBioPhys
Integrated MSc/PhD Graduate Program applications are now open! mattertolife.maxplanckschools.org/application Get an impression about our program and science: www.youtube.com/watch?v=6Ni1.... Apply now and become part of our vibrant student body. Spread the word!
Explore your passion for science with Matter to Life!
The Max Planck School Matter to Life (MPS MtL) offers a unique interdisciplinary Master to PhD Direct track program, aimed at understanding the fundamental principles of life and exploring new ways…
www.youtube.com
September 1, 2025 at 9:40 AM
Integrated MSc/PhD Graduate Program applications are now open! mattertolife.maxplanckschools.org/application Get an impression about our program and science: www.youtube.com/watch?v=6Ni1.... Apply now and become part of our vibrant student body. Spread the word!
👍👍👍
4️⃣ Featuring the fourth of our showcase projects
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67
#MolecularDynamics #GROMACS #ComputationalBiology
September 18, 2025 at 10:54 AM
👍👍👍
Reposted by CompBioPhys
From support and training to which features we should develop in our core software, your views are valuable to us 💎
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
September 3, 2025 at 11:42 AM
From support and training to which features we should develop in our core software, your views are valuable to us 💎
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
Our annual survey gives you the opportunity to provide us with all-round feedback
Please fill in the BioExcel 2025 survey ➡️bit.ly/3Vi7HE1
📌Another @bioexcelcoe.bsky.social #webinar coming up! Join if you are interested in #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity on September 23!
Happening next week!
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
Our 23-September, special edition webinar will feature talks on topoisomerase inhibition, transmembrane signalling and membrane multilamellarity
Register here ➡️bioexcel.eu/ion8
September 18, 2025 at 10:53 AM
📌Another @bioexcelcoe.bsky.social #webinar coming up! Join if you are interested in #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity on September 23!
🎉 Congratulations to Sonja's team @sonjalorenzlab.bsky.social! It has been our great pleasure to contribute to the project with our computational/theoretical experts Lars @larsvbock.bsky.social & Florian. @mpi-nat.bsky.social #HUWE1 #ubiquitin
Read the full story in our press release “A surprising tag”: www.mpinat.mpg.de/5119533/pr_2...
A surprising tag
Researchers at the MPI-NAT have made a surprising discovery: The human ubiquitin ligase HUWE1 does not only attach ubiquitin to cellular proteins. It can also tag externally added drug-like molecules,...
www.mpinat.mpg.de
September 18, 2025 at 10:09 AM
🎉 Congratulations to Sonja's team @sonjalorenzlab.bsky.social! It has been our great pleasure to contribute to the project with our computational/theoretical experts Lars @larsvbock.bsky.social & Florian. @mpi-nat.bsky.social #HUWE1 #ubiquitin
🎉Just published @biorxiv-biophys.bsky.social with our collaboration partners Allyn and Oded: ⏩ better integration of #CCS measurements into protein identification and quantification pipelines, improving the performance of ion mobility-based #proteomics
🔗 doi.org/10.1101/2025...
🔗 doi.org/10.1101/2025...
Analysis of Large Peptide Collisional Cross Section Dataset Reveals Structural Origin of 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 sp...
www.biorxiv.org
September 17, 2025 at 8:42 AM
🎉Just published @biorxiv-biophys.bsky.social with our collaboration partners Allyn and Oded: ⏩ better integration of #CCS measurements into protein identification and quantification pipelines, improving the performance of ion mobility-based #proteomics
🔗 doi.org/10.1101/2025...
🔗 doi.org/10.1101/2025...
Looking forward to the upcoming 🍁 event in Göttingen with great speakers and books 📖! www.literaturherbst.com
📚 Full program of the Göttinger Literaturherbst: www.literaturherbst.com/programm/
🔬 Our scientific lecture series: www.literaturherbst.com/programm/wis...
🎤 Talks in English: www.literaturherbst.com/programm/lit...
🔬 Our scientific lecture series: www.literaturherbst.com/programm/wis...
🎤 Talks in English: www.literaturherbst.com/programm/lit...
September 17, 2025 at 8:34 AM
Looking forward to the upcoming 🍁 event in Göttingen with great speakers and books 📖! www.literaturherbst.com
Thanks for spreading the #jobpost for #PhD students and #Postdocs @mpi-nat.bsky.social! Join Bert's team and come to Göttingen - the ❤️ of 🇩🇪 😍
📣 Job opportunity for early career researchers! Our research group Computational Biomolecular Dynamics @compbiophys.bsky.social is looking for a PhD student or postdoc to join their team.
Interested? Find all the details here 👇
www.mpinat.mpg.de/24-25
Interested? Find all the details here 👇
www.mpinat.mpg.de/24-25
September 17, 2025 at 8:31 AM
Thanks for spreading the #jobpost for #PhD students and #Postdocs @mpi-nat.bsky.social! Join Bert's team and come to Göttingen - the ❤️ of 🇩🇪 😍
Reposted by CompBioPhys
Looking for the program of the scientific lecture series? We got you 👉 www.literaturherbst.com/programm/wis...
Wissenschaft beim Göttinger Literaturherbst | Göttinger Literaturherbst
Der Göttinger Literaturherbst zählt zu den fünf größten Literaturfestivals im deutschsprachigen Raum. Seit über 30 Jahren ein Fest der Gegenwartsliteratur.
www.literaturherbst.com
September 4, 2025 at 2:53 PM
Looking for the program of the scientific lecture series? We got you 👉 www.literaturherbst.com/programm/wis...
Reposted by CompBioPhys
2⃣ Featuring the second of our showcase projects
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
September 9, 2025 at 8:04 PM
2⃣ Featuring the second of our showcase projects
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3
#Proteins #MolecularDynamics #GROMACS #AlphaFold2
📢 We are hiring #PhD students and #Postdocs at the
@mpi-nat.bsky.social in
in the Department of Theoretical and Computational #Biophysics in Göttingen 🇩🇪! 🔗 check our current job adverts at www.mpinat.mpg.de/grubmueller and find your project. Submit your #application today! #job
@mpi-nat.bsky.social in
in the Department of Theoretical and Computational #Biophysics in Göttingen 🇩🇪! 🔗 check our current job adverts at www.mpinat.mpg.de/grubmueller and find your project. Submit your #application today! #job
Helmut Grubmüller
www.mpinat.mpg.de
September 2, 2025 at 12:33 PM
📢 We are hiring #PhD students and #Postdocs at the
@mpi-nat.bsky.social in
in the Department of Theoretical and Computational #Biophysics in Göttingen 🇩🇪! 🔗 check our current job adverts at www.mpinat.mpg.de/grubmueller and find your project. Submit your #application today! #job
@mpi-nat.bsky.social in
in the Department of Theoretical and Computational #Biophysics in Göttingen 🇩🇪! 🔗 check our current job adverts at www.mpinat.mpg.de/grubmueller and find your project. Submit your #application today! #job
👉 Open #PhD and #Postdoc positions in #computational #biophysics @mpi-nat.bsky.social in Göttingen 🇩🇪 in the Computational Biomolecular Dynamics group of Bert deGroot for several projects! Applications welcome! 🔗https://www.mpinat.mpg.de/5088717/24-25?c=645962 📝[email protected]
September 2, 2025 at 12:07 PM
👉 Open #PhD and #Postdoc positions in #computational #biophysics @mpi-nat.bsky.social in Göttingen 🇩🇪 in the Computational Biomolecular Dynamics group of Bert deGroot for several projects! Applications welcome! 🔗https://www.mpinat.mpg.de/5088717/24-25?c=645962 📝[email protected]
📢Vacancy: BSC is looking for a Junior Research Engineer Biomolecular Simulations (MDDB/BioExcel)
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
➡www.bsc.es/ZvN
#job #trabajo #feina @bioexcelcoe.bsky.social
August 27, 2025 at 2:39 PM