Take a look at the article by Kataev and co-workers, in which ORCA’s GOAT algorithm is used to sample conformers of macrocycles.

https://onlinelibrary.wiley.com/doi/full/10.1002/anie.202525972

Try GOAT yourself and check out our tutorial:
https://www.faccts.de/docs/orca/6.1/tutorials/prop/goat.html

#ORCA #GOAT #CompChem #QuantumChem #ConformerSampling #Macrocycles #MolecularModeling

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

✨ 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

🧬 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

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

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