🎗️ reminder that our #webinar on characterising dynamic #protein interfaces with the DynaPIN #software will take place next week;

🗓️ 31 March 2026, 15:00 CET
✍️ bioexcel.eu/lgmq

@ezgikaraca.bsky.social
#webinar #ComputerSimulation #protein #molecularmodeling

🌴🔬 Biocatalysis Innovation Spotlight

📢Biocatalysis and Biotransformation Congress 2026

📅 21–22 October 2026

📍 San Francisco, California, USA

🏢 Hosted by Sciinov Group

#Biocatalysis #Biotransformation #GreenChemistry

#MolecularModeling #EnzymeEngineering #Conference2026

Join us in a couple of weeks to hear @ezgikaraca.bsky.social talk about "DynaPIN: a tool for characterising dynamic protein interfaces"

🗓️ 31 March 2026, 15:00 CET
✍️ bioexcel.eu/lgmq

#webinar #ComputerSimulation #protein #molecularmodeling

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...

⏱️Don't delay❗️

🗓️1st February is the deadline for applications to our Summer School 2026

Note the requisites, e.g. support letter, before you can submit your application ➡️ bioexcel.eu/4ooy

#training #molecularsimulations #molecularmodeling #compchem #community

Security Verification Read the full article

✨CP2K unlocks atomic secrets!🌍 This top software fuels AI, predicting how molecules behave. Imagine designing matter with code!🤯 #MolecularModeling

Source: phys.org/news/2026-01-atomistic-s...

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

AlphaFold3 for Structure-guided Ligand Discovery #molecularmodeling #alphafold3 #docking #vhts #cofolding

#ChemDoodle 3D v7.7 is a feature update including a new #Symmetrize function, support for dative bond types, ORCA input file I/O, and more. #molecularmodeling #chemistry #molecule #cheminformatics

6/n ... zu #Kommunikation und #Interaktion mehrerer Benutzer untereinander am selben Gerät fällt im Vergleich zu anderen Geräten positiv auf.

#MINT #STEM #Bioinformatik #CompChem #MolecularModeling #AR #VR #MR #Lehre #Schule #Rechenkraft #education #school #HessenHub

Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.09.025

🔗 Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology

#MoML @ MIT just kicked off. It’s cool to see so many people excited about #ML and #molecularmodeling. Let’s see what un-“folds” next!

Our 🦋 #peleke-1 paper was accepted this year and the poster is in spot #13.

#molecules #ai #llm #plm #bioinformatics #computationalbiology #biochemistry

Human-in-the-Loop: Where Molecular Modeling Finds Its Edge | Idées Moléculaires

Human-in-the-loop turns raw models into smarter, creative science—experienced chemists guide edge cases, interactivity and visualization steer breakthroughs 🧠⚗ Read more → link. #molecularmodeling #humanaicollaboration

Idées Moléculaires ↗ idees.moleculair.es/humanloop

Integrating AlphaFold pLDDT Scores into CABS-flex for enhanced protein flexibility simulations. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.11.047

🔗 Integrating AlphaFold pLDDT Scores into CABS-flex for enhanced protein flexibility simulations. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #MolecularModeling

AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.015

🔗 AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics

Edgar Galicia Andrés presenting his talk on the Impact of Computer Simulations in Soil Science

Great start of the #MMSoilSci Symposium with a Keynote by Edgar Galicia Andrés on the Impact of Computer Simulations in #SoilScience followed by talks from Hessam Yazdani, Hannah Pollak, Milan Předota, and Sébastien Le Crom.
#MolecularModeling @bokuvienna.bsky.social

www.cecam.org/workshop-det...

Molecular Modeling Market Size, Share Forecast 2032 | MRFR Molecular Modeling Market is projected to register a CAGR of 16.26% to reach USD 0.94558 billion by the end of 2032, Global Molecular Modeling Market Type, Application | Molecular Modeling Industry

🔬 Simulate, predict, innovate! Molecular modeling is driving breakthroughs in drug discovery & material science. #DrugDiscovery #MolecularModeling #MedTechInnovation #ScienceTech

www.marketresearchfuture.com/reports/mole...

GitHub - NVIDIA-Digital-Bio/nvMolKit: A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conf... #nvidia #nvmolkit #molecularmodeling #compchem #morgan #fingerprints #tanimoto #mmff #rdkit #gpu #conformergeneration #minimization

LABind: identifying protein binding ligand-aware sites via learning interactions between ligand and protein #molecularmodeling #modeling #labind #bindingsite #protein #ligand #prediction

One-shot design of functional protein binders with BindCraft #bindcraft #protein #design #molecularmodeling #modeling #ppis #alphafold2

In our new review, we dive into the latest breakthroughs in modeling RNA and RNA–protein complexes: from deep learning and molecular simulations to hybrid AI–physics methods and even quantum approaches. 🧬

👉 Open access: www.sciencedirect.com/science/arti...

#RNA #MolecularModeling #AI

Azulene Labs is #hiring. | Nicolas Sawaya Azulene Labs is #hiring. Looking for PhDs in physics, chemical physics, theoretical chemistry, high-energy physics, or similar... ✨

Azulene Labs is #hiring ✨ www.linkedin.com/posts/nicola...

#compchem #aiforscience #computationalphysics #physics #molecularmodeling

Azulene Labs is #hiring. | Nicolas Sawaya Azulene Labs is #hiring. Looking for PhDs in physics, chemical physics, theoretical chemistry, high-energy physics, or similar... ✨

Azulene Labs is #hiring ✨ www.linkedin.com/posts/nicola...

#compchem #aiforscience #computationalphysics #physics #molecularmodeling

GitHub - tlint101/pharmacophore-toolkit: Generate simple pharmacophore models from RDKit Generate simple pharmacophore models from RDKit. Contribute to tlint101/pharmacophore-toolkit development by creating an account on GitHub.

My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...

prescient-design/StrainRelief: calculate the ligand strain of uncharged docked poses with different force fields #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief

New code for evaluating ligand strain calculation #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief

👉 Learn More: epanalytics.com/simplifyHPC....

#QuantumChemistry #GAMESS #MolecularModeling #CompChem #EPAnalytics

How Reshaping Multiscale Molecular Modeling Breaks Scientific Boundaries for Real-World Impacts CU Denver Chemistry Chair Hai Lin is pushing the frontiers of computational chemistry with pioneering methods that reveal how molecules react-atom by atom. Discover how his research is reshaping drug…

CU Denver researchers are transforming multiscale molecular modeling 🧪
Why does it matter? Because better modeling = real-world breakthroughs-in medicine, energy, and climate.

See how big science starts small:
📰 buff.ly/YjcJSYM
#CUDenver #STEMResearch #MeetYourMoment #MolecularModeling

Hello #chemsky #compchem
Since I am new here, I'll introduce myself, hoping to connect with other people in the field.
I am a pharmaceutical chemist working at the interface of #cheminformatics, #molecularmodeling, and #machinelearning for #drugdiscovery.
Happy to follow back!

Collaboration with Chong Sun (www.linkedin.com/in/chong-sun...), former Matter Lab postdoc, and @aspuru.bsky.social

#MachineLearning #DiffusionModels #Transformers #MolecularModeling #3DMolecules #ComputationalChemistry #AIForScience

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