Phage K Holin’s C-Terminal Region Shapes Antibacterial Activity, Study Finds
Researchers report that the antibacterial activity of the bacteriophage K holin depends on coordinated action between its transmembrane domain and ...
Tag: molecular dynamics simulations
Simulations Guide Magnetic COF Adsorbent That Extracts Trace Herbicides from Food
Guided by DFT calculations and molecular dynamics simulations, researchers built a magnetic covalent organic framework adsorbent in 30 minutes that ...
From Nanoemulsion-Templated Drug Nanoparticles to Machine Learning Property Prediction: The Research Path of Lucas Attia
An AAPS Open editorial spotlights chemical engineer Lucas Attia, whose PhD work matured nanoemulsion templating for drug nanoparticle formulation and ...
New open platform links molecular simulations to NMR data across the GPCRome
An open platform called GPCRmd-NMR combines molecular dynamics simulations with NMR spectroscopy to expose hidden conformational dynamics across more than ...
Amino alcohol blends boost silica foam’s indoor carbon dioxide capture
A hybrid polyethylenimine–diethanolamine adsorbent in mesoporous silica foam captured 177 mg of CO2 per gram, about 70% above theoretical additive ...
Yak collagen peptides inhibit MMP-1 and extend worm lifespan
A computational and experimental study identified three yak bone collagen peptides that inhibited MMP-1 and extended the lifespan of Caenorhabditis ...
Alkaloids from Erythrina crista-galli flowers inhibit acetylcholinesterase
Four alkaloids isolated from Erythrina crista-galli flowers inhibited acetylcholinesterase in vitro, with cristamidine showing the strongest activity and stable modelled ...
AI Model Predicts Stable Molecular Forms to Sharpen Drug Discovery
Tautomerism occupies a curious position in chemistry: it is conceptually simple, involving nothing more than the relocation of a single ...
Chemistry and diffusion race to control how recyclable vitrimer plastics relax
A combined simulation and experimental study shows that a race between bond exchange reactions and segmental diffusion explains the puzzling ...
AI Meets Molecular Dynamics to Design Smarter Cancer-Fighting T Cell Receptors
Researchers propose a closed-loop framework that unites AI-driven sequence design, molecular dynamics simulation, and experimental validation to rationally engineer high-affinity, ...
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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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