Cryo-EM reveals how unrelated phage peptides converge on the same bacterial target
A new cryo-EM structure shows how the phage lysis protein SglPP7 locks the essential transporter MurJ in an outward-facing state, ...
Tag: molecular dynamics
Thermal Adaptation in β-Glucosidases Reshapes a Conserved Dynamic Coupling Sector
Comparative simulations and coevolutionary analysis of three GH1 β-glucosidases reveal that thermal adaptation depends on reorganized correlated motions centered on ...
Sulfur takes center stage in a thioxoacetamide crystal and docking study
A newly synthesized thioxoacetamide compound shows sulfur-driven hydrogen bonding in its crystal structure and favorable predicted binding to human thymidine ...
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 ...
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 ...
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, ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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