🧫 What secret molecular choreograph helps bacteria stay resilient against antibiotics and detergents?

🔗 Coordinated subdomain movements of MlaC regulate ligand binding and transport. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.031

📚 CSBJ: https://www.csbj.org/

#Microbiology #AntibioticResistance #MembraneBiology #StructuralBiology #ComputationalChemistry #MolecularDynamics #ComputationalBiology #Biophysics #ProteinStructure #DrugDiscovery #MolecularDocking

Identification of Bacterial FtsZ Effectors Targeting the Sites of Coumarin Binding - #FtsZ #BP1 #BP2 #coumarins #ligandproteininteraction #chemoinformatics #pharmacophoresearch #moleculardocking #AI - https://link.springer.com/article/10.3103/S0095452725050056

Architecting Tensor Core-Based Reductions for Irregular Molecular Docking Kernels

#CUDA #Chemistry #MolecularDocking #Package

https://hgpu.org/?p=30318

Cannabis sativa-mediated biosynthesis of copper-zinc-selenium nanocomposites: phytochemical profiling, antioxidant properties, and molecular docking insights | Journal of Cannabis Research

Aardra B, Sundar S, Shanmugam R, Ramadoss R, Panneerselvam S, Ramani P…
#NewsBeep #News #Headlines #Antioxidantactivity #Copper-zinc-selenium #Greensynthesis #Latvia #LV #Moleculardocking #nCannabissativan #psychiatry #psychopharmacology #Publichealth #Trimetallicnanocomposite
https://www.newsbeep.com/203760/

Identification of FtsZ Protein Nucleotide-Binding Site Effectors Based on Cheminformatics and Structural-Biological Analysis - #FtsZ #nucleotidebindingsite #interdomaincleft #effectors #ligand–proteininteraction #FragFp #pharmacophoresearch #moleculardocking #artificialintelligence #cheminformatics #structuralbiologicalanalysis - https://link.springer.com/article/10.3103/S0095452725040073

#BOINC Central is an open platform for scientists.
I’ve decided to start creating tutorials and publishing them on #Medium.
The first tutorial, covering #Autodock, #Vina, and #Vinardo, is available: https://medium.com/@lestat.de.lionkur/molecular-docking-with-autodock4-vina-and-vinardo-on-boinc-central-7117645d0551

#DrugDiscovery #VirtualScreening #HPC #MolecularDocking

🦟 Could smarter protein modeling unlock eco-friendly pest control?

🔗 TBM preferred to AlphaFold 3 for functional models of insect odorant receptors. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.08.028

📚 CSBJ: https://www.csbj.org/

#ComputationalBiology #StructuralBiology #Bioinformatics #ProteinModeling #AlphaFold #MolecularDocking #DrugDiscovery #InsectScience #AIinBiology #TransmembraneProteins

🔬 Can AI help decode how antibodies recognize cancer-related proteins like HER2?

🔗 Investigating and evaluating potential antigen binding sites for monoclonal anti-HER2 antibodies: The LightDock approach. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.06.001

📚 CSBJ: https://www.csbj.org/

#HER2 #CancerResearch #MonoclonalAntibodies #LightDock #AlphaFold #Bioinformatics #MolecularDocking #InSilicoBiology #ComputationalBiology #AntibodyResearch #StructuralBiology

Are you an academic researcher running #MolecularDocking?

Leverage #BOINC Central to access free, large-scale distributed computing for your #AutoDock #Vina jobs.
Our guide walks you through setup to submission:
https://github.com/BOINC/boinc-autodock-vina/wiki

#Autodock:
https://youtu.be/NJ8sxnipMUs

#Vina:
https://youtu.be/ypBh-Sw_jTg

#Vinardo:
https://youtu.be/dGiZbEje-Ok

#Vina and #Raccoon2:
https://youtu.be/g7jago5-TvU

#DrugDiscovery #VirtualScreening #HPC

Plant Histone Deacetylases: Their Classification and Inhibitor Search - #histonedeacetylases #Arabidopsisthaliana #Oryzasativa #homologyclassification #moleculardocking #inhibitors #histone #Arabidopsis #Oryza - https://link.springer.com/article/10.3103/S0095452724050116

Identification of FtsZ Interdomain Cleft Effectors Based on Pharmacophore Search and Molecular Docking - #FtsZ #IDC #effectors #ligandproteininteraction #pharmacophoresearch #moleculardocking - https://link.springer.com/article/10.3103/S0095452724050050

Accelerating Drug Discovery in AutoDock-GPU with Tensor Cores

#CUDA #Medicine #Chemistry #Macromolecule #MolecularDocking

https://hgpu.org/?p=29464

Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUs

#SYCL #CUDA #oneAPI #HPC #MolecularDocking #Performance

https://hgpu.org/?p=29083

New Title Alert: Uni-Dock has been added to the SBGrid software collection in the month of October. Uni-Dock is a GPU-accelerated molecular docking program developed by DP Technology. It supports various scoring functions including vina, vinardo, and ad4.

https://github.com/dptech-corp/Uni-Dock

#SBGrid #moleculardocking #science

Where does a guest molecule go inside a #MOF? Our multilevel approach #moleculardocking + #DFT will tell you! Check out Michelle’s latest work in JPhysChem C #compchem https://pubs.acs.org/doi/10.1021/acs.jpcc.2c05561