New Algorithmic Scrutiny Targets Molecular Migrations in Drug Development

University of Oregon's new AI tool helps drug makers test new molecules faster and cheaper. It predicts how drugs will work before lab tests.

#DrugDiscovery, #AIinPharma, #UniversityOfOregon, #MolecularModeling, #HealthcareTech

https://newsletter.tf/oregon-university-ai-speeds-up-drug-making/

This new AI tool from the University of Oregon can help create new medicines much faster than before. It uses computers to predict how molecules will behave.

#DrugDiscovery, #AIinPharma, #UniversityOfOregon, #MolecularModeling, #HealthcareTech
https://newsletter.tf/oregon-university-ai-speeds-up-drug-making/

🧩 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

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