CompBioPhys

Following our "What's new in GROMACS 2026" webinar today we have another webinar in 2 weeks where we will focus on #GROMACS performance

🗓️ 17 March 2026, 15:00 CET
✍️ bioexcel.eu/oryy

#webinar #moleculardynamics
@gromacs.bsky.social

Don't miss the @bioexcelcoe.bsky.social #webinar TODAY!

😲 What's new in GROMACS 2026.0 🧐

One pocket to activate them all (?): Efforts on understanding the modulator pocket in K2P channels The modulator pocket is a cryptic site discovered in the TREK1 (K2P2.1) K2P channel. This pocket, located close to the selectivity filter, accommodates agonists that enhance the channel’s activity....

🙂 Happy to share our contribution to improving the understanding of #ionchannels! In this review, the authors attempt to elucidate how the modulator pocket contributes to #K2P channel activation. #TREK1 #MD #C-type inactivation #ML335 #review @wojciechkopec.bsky.social

👉 doi.org/10.1080/1933...

📜 Here, we present a fully automated, perturbation-based optimization approach for #Gō networks, #PoGō, that iteratively refines a nonuniform #Gō network against a precomputed atomistic free-energy landscape in essential conformational space. 😲 It can also be used to optimize #ENMs. Happy reading!

🎉Just appeared online in #JCTC @pubs.acs.org "Improving Conformational Ensembles of Folded #Proteins in #GōMartini" @maksimkalutskii.bsky.social @maxotubule.bsky.social @carterjwilson.bsky.social pubs.acs.org/doi/10.1021/...

👉 Don't miss your chance to get the latest news about GROMACS 2026 and join the @bioexcelcoe.bsky.social #webinar with Vedran, Lukas and Berk on March 3! @gromacs.bsky.social #MD #moleculardynamics

🧐 Who will be presenting their #research projects during the upcoming #Theory #workshop in #Hünfeld? ⏩ Take a look at the program and list of #speakers. www.mpinat.mpg.de/workshop/hue... #Registration for 🖥️ online only participation is still open...

🎉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

📖 The full job advert providing further details on the #PhD and #Postdoc #positions are posted here 🔗 www.mpinat.mpg.de/5200782/02-2...

📜 More details about the research project including publications are provided here 🔗 www.mpinat.mpg.de/628848/SM-Ul...

📩 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

Our #Bayesian #Markov approach may help to quantitatively explain similar nonintuitive #Braess-type #kinetics also in other enzymes where chemical/conformation coupling is essential. 👉 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 ...

📜 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/...

🎉 In 2026 we will celebrate our special 25th Conference #Anniversary!! On this very occasion, this time we'll welcome 2️⃣ invited speakers! We are looking forward to the talks of Florian Müller-Plathe from Technical University Darmstadt and Jeremy Smith from Oak Ridge National Laboratory!

📅 Visit the workshop website www.mpinat.mpg.de/workshop/hue... and register online for on-site or online participation! Registration is open until Feb 15!

🎉Don't miss this excellent #job opportunity to join the #communication and #media #team @mpi-nat.bsky.social

⏩ Tomorrow! #webinar @bioexcelcoe.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...

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 !

Job advert for MD related research projects in the department of theoretical and computational biophysics @mpi-nat.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

🤗 In 2026 we will celebrate our special 25th Workshop Anniversary!! On this very occasion, this time we'll welcome 2️⃣invited speakers! We are looking forward to the talks of Florian Müller-Plathe from Technical University Darmstadt and Jeremy Smith from Oak Ridge National Laboratory!

🎗️ 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

🥸Don't miss this excellent @bioexcelcoe.bsky.social #webinar! News about #GROMACS @gromacs.bsky.social #MD #simulations #compchem

📣 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

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

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/...

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...

😲 #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

🎉 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! 🤗