Webinar: Multiscale simulation of biomembranes: shape, structure and cellular function (2026-04-14) Date: 14 April 2026 Time: 15:00 CET Registration Abstract Biological membranes exhibit intricate, large-scale dynamical architectures that are intimately coupled to cellular function, and abnormal me...

Interested in #integrativemodeling of #biomembranes?

Join us to hear Weria Pezeshkian talk about his recent work enabling the modelling of biological membranes across scales

🗓️ 14 April 2026, 15:00 CET
✍️ bioexcel.eu/y50u

@weria-lab.bsky.social
#ComputerSimulation #moleculardynamics

GitHub - AntunesLab/rmsx: RMSX and Flipbook Package: Time series RMSF combing the features of RMSD and RMSF RMSX and Flipbook Package: Time series RMSF combing the features of RMSD and RMSF - AntunesLab/rmsx

(4/4) Open source and ready to test:
📄 www.nature.com/articles/s41...
💻 github.com/AntunesLab/r...
🎥 youtu.be/UoN0GQKHCsw

Co-authors: @dinler.bsky.social @martiela.bsky.social . VMD help: @rcbernardi.bsky.social , Diego Gomes.

@gromacs.bsky.social
#MolecularDynamics #RMSD #RMSF #CompChem #VMD 🧬🖥️

Don't forget to register!

Our #webinar "Peeking into the black box of GROMACS performance" is happening tomorrow

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

#webinar #moleculardynamics
@gromacs.bsky.social

Ever seen an RMSD spike in a molecular dynamics simulation and wondered:

What actually moved?
Which residues?

Our new @springernature.com paper introduces RMSX + Flipbook for time-resolved MD trajectory analysis 👇

#MolecularDynamics #ComputationalChemistry #ScientificPython #OpenScience

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

Webinar: What’s new in GROMACS 2026.0 (2026-03-03) Date: 3 March 2026 Time: 15:00 CET Registration Abstract This webinar gives an overview of the new features and performance improvements that are included in the recently released 2026.0 version of G...

Hurry! 🏃‍♀️🏃‍♂️

Last chance to register for our webinar tomorrow: "What's new in GROMACS 2026.0"

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

#webinar #moleculardynamics #GROMACS
@gromacs.bsky.social

Check out our new review on Graph #NeuralNetworks in #MolecularDynamics!
We show how #AI is used for #ForceField development, free-energy, and analysis - including our attention-based GNN workflow - and how you can integrate your favorite AI into #compchem!
www.sciencedirect.com/science/arti...

If you are a #GROMACS user and/or interested in #moleculardynamics simulations join us next week for our "What's new in GROMACS 2026.0" #webinar

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

@gromacs.bsky.social

👉 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

#MolecularDynamics analyses of CLDN15 pore size and charge selectivity. New study from Sarah McGuinness, Le Shen, Fatemeh Khalili-Araghi, Christopher R. Weber and colleagues (University of Chicago): rupress.org/jgp/article/...

#MembraneTransport #Biophysics #ProteinStructure #ProteinDynamics

GROMACS 2026 is out!

If you want to hear about the new features and performance improvements join our #webinar:

🗓️ 3 March 2026, 15:00 CET
✍️ bioexcel.eu/cpok

#moleculardynamics #GROMACS
@GMX_TWEET

New preprint: “When lipids embrace RNA”

www.biorxiv.org/content/10.6...

Using multiscale simulations (🍸 #Martini + constant-pH MD), we show that:

• Local pKa ≠ global pKa
• Endosomal escape is limited by persistent protonation.

#LNP #MolecularDynamics

Our novel approach of directly predicting nuclear positions for various molecules as a function of time, rather than doing stepwise propagations as in molecule dynamics, is finally published in JCTC:

doi.org/10.1021/acs....

#compchem #mlchem #moleculardynamics

CryoLike is computationally efficient software for evaluating image-to-structure (or image-to-volume) likelihoods across large image data sets packaged in a user-friendly Python workflow #CryoEM #MolecularModeling #MolecularDynamics doi.org/10.1107/S205...

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

Learn how to get the most out of your #moleculardynamics simulations with #GROMACS

Register for our #webinar

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

#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

🎗️ 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

Molecular dynamics simulation of double-grits interacted grinding of GaN crystals!

This #IJEM study employs #MolecularDynamics to optimize abrasive grit spacing during GaN grinding, demonstrating that specific interaction distances minimize subsurface damage and tool wear to improve #Semiconductor #Manufacturing quality.
#OpenAccess: doi.org/10.1088/2631...

Extreme Big Data Infrastructure: Automotive & Life Sciences This Technical Evening presents the EXA4MIND platform and its approach to handling extreme-scale data using supercomputing, cloud technologies, automated data pipelines, and AI. Through real-world exa...

📅 4 Feb, 6 PM CET – join an online tech evening!

Discover how @exa4mind.bsky.social platform uses #HPC, cloud & #AI to process extreme-scale data.

Real-world cases from automotive AI, #EarthObservation & #MolecularDynamics.

👉 www.technicalevenings.cz/en/extreme-b...

🚀First paper published!
We introduce DMTS, a multi-time-step method for ML force fields
✔️×4 speed-up
✔️Accuracy preserved
✔️Generalizable to any ML potential
📄Link: pubs.acs.org/doi/full/10....
The preprint: arxiv.org/abs/2510.06562
@jppiquem.bsky.social
#MolecularDynamics #MachineLearning

LAST DAY for BCA Spring Meeting abstract submissions. We're want submissions from all of structural biology world - #cryoem, #crystallography, #nmr, #moleculardynamics or any other technique, we'd love to hear from you! Submit your abstract here: hg3.co.uk/bca/ TODAY. Learn more: lnkd.in/e4my5ZRm

Its not too late to register for our #webinar tomorrow 27-Jan, 15:00 CET
➡️ bioexcel.eu/bcjz

"VTX: From Real-Time high performance molecular structure and dynamics visualization to integrative modeling of massive molecular systems"

#moleculardynamics
@matthieumontes.bsky.social

❗ Our #webinar on "Mastering the Accelerated Weight Histogram method" due to take place tomorrow (20-Jan) has been rescheduled

🗓️ 10 February 2026, 15:00 CET
✍️ bioexcel.eu/5t76

#moleculardynamics

⭐️ Registration and Abstract submission is open for the "3rd BioExcel Conference on Advances in Biomolecular Simulations"

🗓️ 27 - 30 September 2026
📍 Brno, Czechia
ℹ️ More info: bioexcel.eu/hzr0

#molecularsimulation #moleculardynamics #AI #compchem #drugdesign #molecule #computing #conference

Join us for our #webinar where @matthieumontes.bsky.social will introduce the high-performance molecular-visualization and simulation platform VTX for rapid exploration of massive molecular systems

🗓️ 27 January 2026, 15:00 CET
✍️ bioexcel.eu/bcjz

#moleculardynamics #molecularmodeling #visualization

Potential anticancer agents from genus Aerva based on tubulin targets: an in-silico integration of quantitative structure activity relationship (QSAR), molecular docking, simulation, drug-likeness, and density functional theory (DFT) analysis

By integrating 3D-#QSAR modeling, #MolecularDocking, & #MolecularDynamics simulations, this Open Chemistry study identified squalene as a tubulin-targeting #AntiCancer lead compound from the genus Aerva, with favorable #Pharmacokinetic profiles.
#OpenAccess: doi.org/10.1515/chem...

Webinar: Mastering the Accelerated Weight Histogram Method: from Principles to Practice (2026-01-20) Date: 20 January 2026 Time: 15:00 CET Registration Abstract The Accelerated Weight Histogram method (AWH) is an enhanced sampling technique for molecular dynamics simulations, capable of speeding up ...

Join us next week for our #webinar on "Mastering the Accelerated Weight Histogram method"

🗓️ 20 January 2026, 15:00 CET
✍️ bioexcel.eu/5t76

We'll present 2 new tutorials covering AWH implementation in #GROMACS

Suitable for novice and advanced users

#moleculardynamics #enhancedsampling

We have made the code, weights, and training dataset freely available for the community.

#ComputationalChemistry #MolecularDynamics #MachineLearning #StructuralBiology #DFT #AI #NNP #MLIP