Lmst

✨ What secret molecular partnership helps mycobacteria stay alive when conditions turn deadly?

🔗 Structural modeling and biochemical characterization of MSMEG_0748, a MoxR ATPase from Mycobacterium smegmatis. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.11.010

📚 CSBJ: https://www.csbj.org/

#Mycobacterium #MoxR #ATPase #AlphaFold #StructuralBiology #Biophysics #Microbiology #MolecularModeling

Structural modeling and biochemical characterization of MSMEG_0748, a MoxR ATPase from Mycobacterium smegmatis. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.11.010

4/n Vor allem das leichte #Headset und die mühelose Fähigkeit 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

🧬 Ever wondered how the genome actually looks when it folds inside the nucleus — and how fast we can simulate it?

🔗 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

📚 CSBJ: https://www.csbj.org/

#ChromatinModeling #3DGenome #ComputationalBiology #Genomics #MolecularModeling #GenomeArchitecture #ChromatinStructure #HiC #ATACSeq #Biophysics #StructuralBiology

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

1/n Gestern habe ich am Standort #Gießen der "Labs for Innovative Teaching — Network for Impactful Digital International Teaching Skills (#NIDIT)" das Rechenkraft.net #AugmentedReality Visualisierungssystem für molekulare Objekte (a.k.a. #HoloDeck) über mehr als drei Stunden zum Ausprobieren bereit gestellt.

#MINT #STEM #CitizenScience #Schule #AR #VR #Gamification #Game2Learn #TiltFive #Rechenkraft #CompChem #Bioinformatik #MolecularModeling #Proteine #Nukleinsäuren #DNA #RNA

Am vergangenen Donnerstag (30.10.2025) wurde der zweite #HoloDeck-Kurs zur Visualisierung molekularer Objekte in #AugmentedReality an der #JLU #Gießen präsentiert.

#MINT #STEM #CitizenScience #Universität #Schule #AR #VR #MR #Gamification #Game2Learn #TiltFive #Rechenkraft #CompChem #Bioinformatik #MolecularModeling

Places are still available on our three-day online course in molecular modelling and computational chemistry on LRZ HPC Systems. 👩‍🔬

🗓️ 18.11.2025 – 20.11.2025
🔗 https://tiny.badw.de/rVV04U

This online course introduces the fundamental principles and key concepts of #molecularmodeling on LRZ HPC systems. Participants will be introduced to several molecular dynamics software packages and learn how to use them effectively.

#computationalchemistry #IT4Science #hpc #hpctraining

Just chatted about the future of molecular modeling and realized we lean too much on automation. AI is powerful, but those “aha” moments from years of intuition still drive breakthroughs. Human‑in‑the‑loop lets us spot patterns, tackle edge cases, and guide data toward creative solutions. How do you balance automation with expertise in your work? 🤔

#MolecularModeling #HumanAI #Science #Innovation

https://idees.moleculair.es/humanloop

⚛️ Is the secret to circular rare earth recovery hidden in molecular motion?

🔗 Computationally derived structural insights into Rare Earth selectivity in lanmodulin and its variants. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.02.005

📚 CSBJ: https://www.csbj.org/

#RareEarths #Lanmodulin #ComputationalBiology #Sustainability #CircularEconomy #RareEarthElements #MolecularDynamics #ProteinEngineering #MolecularModeling #MolecularSimulation

Computationally derived structural insights into Rare Earth selectivity in lanmodulin and its variants. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.02.005

Posting this months after GGMM 2025 on purpose: the takeaways still hold. Strong mix of structural bioinformatics, AI, integrative/multi‑scale modeling, and visualization; great PhD/postdoc–senior interplay. MolPlay feedback aged well and is shaping follow‑ups. Grateful for the community—see you in two years.

#GGMM2025 #MolecularModeling #ComputationalBiology #ScientificCommunity

https://idees.moleculair.es/ggmm2025-day1

🧬 Can we bridge the gap between AlphaFold’s static structures and real molecular motion?

🔗 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

📚 CSBJ: https://www.csbj.org/

#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #ComputationalBiology #MolecularModeling #Bioinformatics #MolecularDynamics #ProteinFlexibility

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

💡 AI can predict protein structures — but can it predict how they behave?

🔗 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

📚 CSBJ: https://www.csbj.org/

#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics #ProteinProteinInteractions #Bioinformatics

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

🧬 When does molecular dynamics improve RNA models? Insights from CASP15 and practical guidelines. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.003

📚 CSBJ: https://www.csbj.org/

#RNA #StructuralBiology #CASP15 #ComputationalBiology #Bioinformatics #MolecularSimulation #MolecularDynamics #Biophysics #MolecularModeling

When does molecular dynamics improve RNA models? Insights from CASP15 and practical guidelines. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.003

📢 Final Call – Research Paper Activity @ BioResire!

📞 Contact / WhatsApp: 6301352398
📧 Email: [info@bioresire.in]()
⚡ Limited seats! Don’t miss this chance to boost your academic & professional growth with BioResire Research Labs.
#Bioinformatics #Genomics #Proteomics #ComputationalBiology #BigDataInBiology #SystemsBiology #BiotechInnovation #DataScienceInLifeSciences #MolecularModeling #GenomeAnalysis #NextGenSequencing #BioinformaticsResearch #BioinformaticsTools #AIInBiology

🧩 The future of drug discovery may depend on how well we understand PROTAC-driven protein partnerships.

🔗 Mapping the energy landscape of PROTAC-mediated protein-protein interactions. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2023.02.049

📚 CSBJ: https://www.csbj.org/

#StructuralBiology #PROTAC #DrugDiscovery #ComputationalBiology #ProteinEngineering #ProteinDegradation #Biopharma #MedicinalChemistry #TargetedTherapies #AIinBiotech #MolecularModeling

Mapping the energy landscape of PROTAC-mediated protein-protein interactions. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2023.02.049

Cheminformatics: Revolutionizing Drug Discovery, Molecular Design, and Chemical Research Paradigms

In the rapidly evolving landscape of scientific research and technological innovation, cheminformatics emerges as a groundbreaking interdisciplinary field that bridges the gap between chemistry, computer science.

Cheminformatics - https://articlescad.com/revolutionizing-drug-discovery-and-chemical-research-the-transformative-power-of-cheminformatics-5631.html

#Cheminformatics #DrugDiscovery #ComputationalChemistry #MolecularModeling #MachineLearning #CoherentMarketInsights

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

#Compchem #esr #chimie #ThinFilm #MolecularDynamic #MolecularModeling #Science #Recherche

On me fait part d'une offre de poste d'enseignant-chercheur au Gremi d'Orléans pour modéliser les interactions #plasma surfaces pour les dépôts de couches minces. Plus d'infos ici: https://unicloud.unicaen.fr/index.php/s/HSpScY7td9Ce8Tm

Contactez rodolphe.weber@univ-orleans.fr

Le repouet sympathique est apprécié.

Nanoscale Instruments for Visualizing Small Proteins
https://www.youtube.com/watch?v=_gXiVOmaVSo&t=865s

Discussion: https://news.ycombinator.com/item?id=36596095
Website: http://worrydream.com/ | http://worrydream.com/July2023

@bret Very cool! 😀

Bret Victor: https://en.wikipedia.org/wiki/Bret_Victor
Bret Victor is an interface designer, computer scientist, and electrical engineer known for his talks on the future of technology. As of 2021, he worked as a researcher at Dynamicland.

#MolecularModeling #BretVictor #Dynamicland #visualization #EmergingTechnologies

Posting artwork from 2020 around here. Just protein eye candy, a portrait of the Human Sliding Clamp -Proliferating cell nuclear antigen or PCNA. The PDB is 5MLO. #sciart #blender #proteina #scientificillustration #molecularmodeling

#MolecularModeling

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