#molecularmodeling — Public Fediverse posts

🧩 Could RNA and proteins share the same “shape language” for binding drugs?

🔗 Eigenvalue Ratios Reveal Shared Binding Pocket Shapes in RNA and Protein Structures. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0022

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#DrugDiscovery #StructuralBiology #ComputationalBiology #RNAResearch #ProteinScience #Bioinformatics #MolecularModeling #Genomics #Proteomics #Cheminformatics #LigandBinding

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

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

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

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

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

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.

Register now!

#computationalchemistry #IT4Science #hpc #hpctraining

💡 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

🧩 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

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