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

📢 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

🔥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

INTERNATIONAL SYMPOSIUM ON GRIDS & CLOUDS (ISG) 2026 15-20 March 2026, Academia Sinica, Taipei, Taiwan CALL FOR ABSTRACT There will also be a #HADDOCK @bioexcelcoe.bsky.social workshop in the context of the EU-INDIA GANANA project.

Last chance to provide your feedback! Our BioExcel 2025 survey is closing tomorrow, 31st October 🎃 Please fill in the survey ➡️bit.ly/3Vi7HE1

Our BioExcel 2025 survey is closing at the end of October ➡️bit.ly/3Vi7HE1 Please take this opportunity to provide us with your feedback!

Last chance to register ❗️ Our special edition webinar featuring talks on #topoisomerase inhibition, transmembrane #signalling and #membrane multilamellarity is this afternoon at 15:00 CEST Register here ➡️bioexcel.eu/ion8

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

5️⃣ Featuring the fifth of our showcase projects Our automated pipeline, built on BioBBs, uses #AlphaFold, MD simulations, and virtual screening to output a list of ligand poses ➡️ bioexcel.eu/1c1j #DrugDiscovery #Workflows #CADD #VirtualScreening

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

3️⃣ Featuring the third of our showcase projects We are tackling the tough-to-predict H3 antibody/nanobody loop using AlphaFlow and hierarchical clustering to create more accurate models ➡️bioexcel.eu/56jw #Antibodies #AlphaFlow #DrugDiscovery

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

🔔 Don't forget to register for our special edition webinar on 23 September where we will have 3 interesting talks by our BioExcel Summer School 2025 poster prize winners: Find out more and register here ➡️ bioexcel.eu/ion8

1️⃣ Featuring the first of our showcase projects We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a #MolecularDynamics #MachineLearning

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 next webinar is a special edition featuring the BioExcel Summer School 2025 poster prize winners 🗓️ Join us on 23 September at 15:00 CET ✍️ Registration and further information ➡️bioexcel.eu/ion8 Find out more about our speakers and their research...

🤝 Our collaboration with other leading EU #HPC Centres of Excellence has resulted a white paper providing guidance and best practices for CoEs aiming to build their #innovation and #commercialisation capabilities Read more: bioexcel.eu/k7b9 DOI: dx.doi.org/10.13140/RG....

📢Vacancy: BSC is looking for a Junior Research Engineer Biomolecular Simulations (MDDB/BioExcel) ➡www.bsc.es/ZvN #job #trabajo #feina @bioexcelcoe.bsky.social

👏 Congratulations to the Summer School 2025 poster prize winners! 🏆 Zuzana Janáčková 🏆 Jan van Elteren 🏆 Gesa Laura Freimann Join us for a special edition webinar where they will present their work 🗓️ 23 September 2025, 15:00 CET

Today was the last day of our Summer School on Biomolecular Simulations 2025 ☀ 🏖 Finishing off with an introduction to QM/MM by Emiliano Ippoliti and a 'careers session' for all participants Thank you to everyone for a great event 👋

Day 4 of the Summer School 2025 was about workflows and protein structure prediction Adam Hospital introduced BioExcel Building Blocks #BioBB and followed up with a hands-on #tutorial on how to perform protein-ligand complex #moleculardynamics in Jupyter notebooks using BioBB

Day 3 of the Summer School is about enhanced sampling and free energy calculations⚡️ Berk Hess introduced the AWH method implemented in #GROMACS and illustrated its application to alchemical transformations where the main challenge is to define a good reaction coordinate

Day 2 of the Summer School is about molecular recognition and docking 🤝 @amjjbonvin.bsky.social introduces #HADDOCK to predict interactions between: proteins, nucleic acids, glycans and small molecules For further flexibility and customisation check out HADDOCK3 ➡️bit.ly/4mQLZn7

First full day of the Summer School on Biomolecular Simulations 2025 in Sardinia 😎 🏖️ It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials Check out these useful MD tricks from Prof. Berk Hess👇

Get inside a bacterial cell with this cool combination of @cg-martini.bsky.social and @viamd.bsky.social Also check out our recent webinars on each: 🎬 Whole cell simulation with Martini ▶️ youtu.be/fvFaPgSoM90 🎬 Visual analysis of #moleculardynamics with VIAMD ▶️ youtu.be/wVENzcx0XmQ

Registration for the Martini workshop, 11-15 August 2025 in Groningen, is now open! Learn from the cocktail masters themselves how to prepare your optimal Martini simulations, making use of the latest tools. Info and application: cgmartini.nl Deadline: 15 June

Read about the recent #compchem Spring School held @csc.fi and 🔑 access the training materials ➡️bioexcel.eu/rj58 ✅ Classical #moleculardynamics ✅ Electronic structure theory ✅ #machinelearning in chemistry ✅ Enhanced sampling methods #quantumchemistry #AI

Our webinar series will restart in September 2025 following a break during the summer months ☀️⛱️ 📽️ You can access the recordings of all our previous webinars via our YouTube channel ▶️ bit.ly/3H8FZW7 #molecularmodeling #molecularsimulations #research #compchem

Join us today 13th May at 15:00 CET for our last webinar before the summer break 😎 "MiMiC: A high-performance framework for multiscale molecular dynamics simulations" Registration ➡️ bioexcel.eu/l4rd #moleculardynamics #qmmm #compchem

A great opportunity to work with the GROMACS development team in Sweden on enhanced sampling in molecular dynamics🔝🖥️🇸🇪 ℹ️ More information: bioexcel.eu/u583 🗓️ Application deadline: 2 June 2025 #jobs #moleculardynamics

The manuscript describing the new modular version of HADDOCK is finally available as a preprint! The result of a team work over several years, supported by @bioexcelcoe.bsky.social @bijvoet-centre.bsky.social @esciencecenter.bsky.social - www.biorxiv.org/content/10.1...

Our webinar on "MiMiC: A high-performance framework for multiscale molecular dynamics simulations" is next week on Tuesday 13 May at 15:00 CET Don't forget to register ➡️ bioexcel.eu/l4rd #moleculardynamics #qmmm #compchem

Last day of this year's Computational Chemistry Spring School held @CSCfi ✅Classic #moleculardynamics ✅Electronic structure theory ✅#AI in chemistry ✅Hands-on tutorials running on supercomputer GPUs ✅Poster session & networking 🌍24 participants / 8 countries #compchem

Join us for our next webinar where Andrej Antalík will introduce the MiMiC framework for multiscale modeling in computational chemistry 🗓️ 13 May 2025, 15:00 CET ✍️ Sign up: bioexcel.eu/l4rd #moleculardynamics #qmmm #compchem

Registration for our hybrid workshop closes on 15 April 2025 ‼️ Note the registration requirements before submitting your application ➡️ bioexcel.eu/sl42 #GROMACS #HADDOCK #PMX #software @eurocc.bsky.social @euroccbg.bsky.social

🔜 Join us tomorrow at 15:00 CET (UTC+1) to hear about "Modelling antibodies in the post-Alphafold era: where are we now?" Registration is still open ➡️ bit.ly/4bYUozP #webinar #antibody #AlphaFold #proteindesign #compchem

Our webinar "Modelling antibodies in the post-Alphafold era: where are we now?" is next week on Tuesday 8 April at 15:00 CET Don't forget to register ➡️ bit.ly/4bYUozP #antibody #HADDOCK #AlphaFold #proteindesign #compchem @amjjbonvin.bsky.social

Interested in an entry-level, hands-on workshop on #GROMACS, #HADDOCK and #PMX software? Look no further than our Ambassador Program event: 🗓️ 21-22 May 2025 🌍 Sofia, Bulgaria & online Info ➡️ bioexcel.eu/sl42 ➕EuroCCs Bulgaria, Montenegro, North Macedonia, Romania, Serbia @euroccbg.bsky.social

Interested in #antibody modelling? Marco Giulini will discuss the current state of antibody modelling in the post-AlphaFold era in our next webinar: 🗓️ 8 April 2025 (15:00 CET) ✍️ bit.ly/4bYUozP #HADDOCK #AlphaFold #proteindesign #compchem

Our webinar on simulating whole cells is next week Registration link below 👇

Our webinar on "Restoring protein Glycosylation with GlycoShape" is next week on Tuesday 11 March at 15:00 CET Don't forget to register ➡️ bit.ly/41l8PKI #glycan #3dstructure #database

Our preprint on using Alfaflow to model antibody H3 loops and demonstrating improved modelling performance of their complexes with HADDDOCK3 is now in @biorxivpreprint.bsky.social - Work by Marco Giulini and Xiaoting Xu - supported by @bioexcelcoe.bsky.social - www.biorxiv.org/content/10.1...

We are 2 weeks away from our webinar on simulating whole cells with the Martini force field 🗓️ 18 March 2025, 15:00 CET ✍️ Sign up: bit.ly/3QxQWSC @CG_Martini

Hurry! Tomorrow (4 March at 15:00 CET) is our webinar on "Cryo-EM structure refinement with density-guided simulations in #GROMACS" Register here ➡️ bit.ly/41b6L7W #webinar #cryoEM #moleculardynamics

Our webinar on "Cryo-EM structure refinement with density-guided simulations in #GROMACS" is next week on Tuesday 4 March at 15:00 CET Don't forget to register ➡️ bit.ly/41b6L7W #webinar #cryoEM #moleculardynamics

☝️Don't forget to register for our #webinar by Elisa Fadda on "Restoring protein Glycosylation with Glycoshape" 🗓️ 11 March 2025, 15:00 CET Registration ➡️ bit.ly/41l8PKI #glycan #3dstructure #database

The ability to simulate whole cells will take biological research to a new level 🦠🔬📈 Join us on 18 March 2025, 15:00 CET to hear Siewert-Jan Marrink present progress on simulating whole cells with the Martini force field Registration ➡️bit.ly/3QxQWSC @cg-martini.bsky.social

Our webinar on Cryo-EM structure refinement with density guided simulations in GROMACS is less than a couple of weeks away Register here ➡️ bit.ly/41b6L7W

Join us for our upcoming webinar where Elisa Fadda will talk about the importance of incorporating glycosylation into your structural studies "Restoring protein Glycosylation with Glycoshape" 🗓️ 11 March 2025, 15:00 CET Registration & further info ➡️ bit.ly/41l8PKI

Our webinar on new features and performance improvements in GROMACS 2025 is next week on Tuesday 18 February at 15:00 CET Don't forget to register ➡️ bit.ly/40Ebbme #webinar #moleculardynamics #GROMACS