Machine Learning Screen Finds Everyday Flavor Compounds That Activate Human Irritation Receptor TRPA1
A machine learning and cell-based screening pipeline identified vanillin, eugenol, thymol, and organic acids as activators of the human TRPA1 ...
Tag: molecular dynamics
CYP17A1 Mutations Linked to Steroid Defects in Polycystic Ovary Syndrome Study
An in silico and genotyping study identified 22 pathogenic CYP17A1 mutations and modeled how two heme-binding domain variants may impair ...
AI Platform Redesigns Enzymes to Run on Cheap Synthetic Cofactors
A new AI-guided design platform called HelixWings engineered two P450 enzymes to use the inexpensive biomimetic cofactor NMNH, boosting catalytic ...
Himalayan Plant Compounds Show Dual Action Against Lung and Prostate Cancer Cells
Podophyllotoxin and atisine from Himalayan medicinal plants showed potent cytotoxicity against lung and prostate cancer cells and favourable predicted binding ...
Flixweed Seed Extract Shows Lab Activity Against Drug-Resistant Typhoid Bacteria
A hydroethanolic seed extract of Descurainia sophia inhibited five multidrug-resistant Salmonella typhi clinical isolates in vitro, while docking and molecular ...
Computational review maps how precipitate traits control alloy strength
A Journal of Materials Science review organizes multiscale computational modelling evidence to show which precipitate parameters control the cutting-to-bypass transition ...
Hydrophobic loop remodeling weakens ACE2 binding in SARS-CoV-2 JN.4
Cryo-EM and functional assays show that the JN.4-specific A475V substitution remodels the SARS-CoV-2 RBD large loop and reduces ACE2-binding affinity ...
Loosening the Rim: Peripheral Flexibility Boosts a Cellulase’s Catalytic Power
Engineers boosted a GH5 endoglucanase's catalytic efficiency up to 2.73-fold by mutating solvent-exposed peripheral residues to loosen the catalytic cavity, ...
Atomistic simulations test when partial separation reliably measures stacking fault energy
A unified atomistic study shows the partial separation model for stacking fault energy agrees with planar-defect methods for most metals ...
Faulty vesicle recycling gene VPS25 linked to lethal neonatal encephalopathy
Biallelic hypomorphic variants in the ESCRT-II component VPS25 cause a lethal neonatal encephalopathy by disrupting multivesicular body processing and the ...
From Electrons to Biorefineries: How Multiscale Modeling and Machine Learning Are Rewiring Plant-Based Chemistry
A new review maps how quantum calculations, reactive simulations, machine learning, and FAIR data infrastructure must be coupled across scales ...
Machine-learning simulations reveal how sodium batteries form their protective interface
A new charge-aware machine-learning potential allows hundred-nanosecond atomic simulations of sodium electrode interfaces, revealing fundamentally different solid electrolyte interphase formation ...
Turmeric-Pueraria-Coix Seed Formula Points to Coumestrol Targets in Rheumatoid Arthritis
An integrated computational framework combining multicohort transcriptomics, machine learning, molecular dynamics, and single-cell perturbation identifies coumestrol, CD38, and MAPK8 as ...
Study confirms two novel alternatively spliced human RAB8B transcripts
A molecular biology study experimentally confirmed two novel human RAB8B transcripts and used computational models to predict differences in their ...
Molecular Disorder Explains the Ultralow Thermal Conductivity of Hybrid Perovskites
Combined measurements and simulations on single-crystal MAPbI3 show that disorder from the confined motion of organic molecules, not weak bonding ...
Sulfate Ions Strengthen the Molecular Glue Behind Oral Bacterial Aggregation
Molecular dynamics simulations show sulfate ions stabilize the Cnm–Cnm protein complex of Streptococcus mutans, suggesting ionic screening as a physical ...
Vietnamese Medicinal Plant’s Essential Oil Shows Promise Against Gout Drivers in Lab and Computer Studies
An in vitro and in silico study of Homalomena occulta rhizome essential oil found inhibition of nitric oxide production and ...
Virtual screening yields two drug candidates that disable c-Myc in colorectal cancer
A multi-stage virtual screening campaign against the c-Myc/Max dimerization interface has identified two small molecules that suppress c-Myc protein, block ...
Simulations reveal atomic barriers in refractory alloy sintering
Molecular dynamics simulations indicate that multi-element interactions, stable interfaces and coupled chemical homogenization and densification constrain sintering in the AlNbTiVZr ...
Electrophysiology and molecular modeling pinpoint α7 receptor inhibition site
Laboratory electrophysiology, molecular simulations and mutational analysis identify an intersubunit transmembrane site through which polyunsaturated free fatty acids negatively modulate ...
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