#moleculardynamics
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pavlodral.bsky.social
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
February 13, 2026 at 5:47 AM
actacrystd.iucr.org
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...
February 10, 2026 at 2:50 PM
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
February 9, 2026 at 12:05 PM
bioexcelcoe.bsky.social
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
February 6, 2026 at 1:44 PM
bioexcelcoe.bsky.social
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
February 5, 2026 at 12:10 PM
bioexcelcoe.bsky.social
🎗️ 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
February 4, 2026 at 10:37 AM
intjextremmanuf.bsky.social
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...
Molecular dynamics simulation of double-grits interacted grinding of GaN crystals!
February 4, 2026 at 2:30 AM
it4innovations.bsky.social
📅 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...
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...
www.technicalevenings.cz
February 3, 2026 at 10:52 AM
degruyterbrillimms.bsky.social
Scientists build a #MolecularDynamics‑based meta‑model of #PEEK, deriving density, #Youngsmodulus, and Poisson’s ratio via tensile simulations, and mapping performance across 100–500 K and 0.5–10 atm with #Gaussian regression.
#OpenAccess in e-Polymers: doi.org/10.1515/epol...
Model construction and property study of poly(ether-ether-ketone) by molecular dynamics simulation with meta-modeling methods
February 2, 2026 at 7:30 AM
comecattin.bsky.social
🚀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
January 28, 2026 at 5:59 PM
clairesnaylor.bsky.social
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
January 27, 2026 at 10:07 AM
bioexcelcoe.bsky.social
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
January 26, 2026 at 9:00 AM
bioexcelcoe.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
January 19, 2026 at 2:45 PM
bioexcelcoe.bsky.social
⭐️ 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
January 19, 2026 at 11:08 AM
bioexcelcoe.bsky.social
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
January 13, 2026 at 12:30 PM
degruyterbrillimms.bsky.social
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...
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
January 12, 2026 at 2:15 PM
bioexcelcoe.bsky.social
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
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 ...
bioexcel.eu
January 12, 2026 at 10:14 AM
pultar.bsky.social
We have made the code, weights, and training dataset freely available for the community.

#ComputationalChemistry #MolecularDynamics #MachineLearning #StructuralBiology #DFT #AI #NNP #MLIP
January 12, 2026 at 6:48 AM
bioexcelcoe.bsky.social
📢 Registration for the 2026 Computational Chemistry Spring School is open!

Theory, hands-on exercises on supercomputer GPUs, poster session and networking

🗓️ 8-10 April 2026
🌍 Espoo, Finland
ℹ️ bioexcel.eu/qrhx

#compchem #moleculardynamics #quantumchemistry
Spring School in Computational Chemistry 2026
Registration for the Spring School in Computational Chemistry 2026 is open Date: 8 – 10 April 2026 Venue: CSC - IT Center for Science, Espoo, Finland Registration fee: EUR 225.90 (VAT included) Regis...
bioexcel.eu
January 7, 2026 at 8:38 AM
chrissolis.bsky.social
🫀Happy to announce the publication of this work in ACS Omega. Access article here: pubs.acs.org/doi/10.1021/...

#MolecularDynamics #AlphaFold #GreenTea #DiastolicHeartDisease #Diastole #Biophysics @pubs.acs.org @fsuannescollege.bsky.social
December 22, 2025 at 7:45 PM
s0fk1.bsky.social
🧪 In the spirit of #OpenScience and community-driven research, I’m happy to share a set of three tutorials I’ve created on how to build complex metalloprotein–ligand–cofactor systems using GROMACS with the AMBER force field.

#MolecularDynamics #GROMACS #MSCA #compchem #chemsky

1/n
December 15, 2025 at 8:57 AM
hgpu.bsky.social
Accelerating Molecular Simulations with Triton: Fused GPU Kernels for TensorNet Neural Potentials

#Triton #CUDA #MolecularDynamics #MD #MolecularSimulations #PyTorch #Chemistry #Biology

hgpu.org?p=30453
Accelerating Molecular Simulations with Triton: Fused GPU Kernels for TensorNet Neural Potentials
Molecular dynamics (MD) simulations are essential for understanding molecular behavior in biology and chemistry, but remain computationally expensive at the scales required for drug discovery and m…
hgpu.org
December 14, 2025 at 11:20 PM
chibaunivimo.bsky.social
【 #NewsRelease 】 Cooperative Intermolecular Interactions Regulate Supramolecular Polymer Assembly

Hiroki HANAYAMA, Assistant Professor
Graduate School of Engineering, #ChibaUniversity

www.cn.chiba-u.jp/en/news/pres...

#SupramolecularChemistry #OrganicReactions #Polymerization #MolecularDynamics
Cooperative Intermolecular Interactions Regulate Supramolecular Polymer Assembly | CHIBADAI NEXT
This study reports the concerted action of distinct noncovalent interactions in the cooperative self-assembly of higher-order supramolecular polymers Biological supramolecular structures exhibit both ...
www.cn.chiba-u.jp
December 9, 2025 at 11:49 PM
lumen-eu.bsky.social
Were you ever missing tools to help efficiently streamline the quality and compliance of your datasets?

The LUMEN workshops target researchers from #Mathematics, #EarthSystemScience, #MolecularDynamics & #SSH.

Register here: https://ow.ly/hZ0150XwLRq
Data Quality & Metadata Management. LUMEN Co-Design Workshop, 12 Dec 2025, 11am-1pm CET, online
December 9, 2025 at 9:00 AM