Tag: molecular dynamics simulations

A study shows that the plant-derived compound erythrinin B suppresses virulence factors and destabilizes biofilm architecture in Pseudomonas aeruginosa PAO1 ...

A physics-informed neural network combining molecular dynamics simulations achieved predictive accuracy comparable to existing baselines while providing physically interpretable energy ...

Super-resolution microscopy and molecular dynamics simulations reveal that the autophagy protein LC3B self-assembles into nanoclusters required for autophagosome motility and ...

Researchers isolated endolichenic fungi from high-altitude Stereocaulon lichens and identified a fungal metabolite demonstrating potent dual inhibition of elastase and ...

Researchers used a Transformer-based deep learning model to screen millions of virtual mealworm peptides, discovering a potent antimicrobial candidate active ...

Researchers developed an artificial neural network-optimized green extraction method using a natural ternary deep eutectic solvent to isolate flavonoids from ...

Researchers identified the metabolic gene ARG2 as a central driver of inflammatory tissue damage and neutrophil extracellular traps in sepsis-induced ...

A preclinical study reveals that puerarin mitigates cerebral ischemia-reperfusion injury by stabilizing the ubiquitin ligase Neurl1 and downregulating harmful Jagged1 ...

A synthesized palladium-decorated zinc oxide and porous carbon nanocomposite achieved 98.80 percent degradation of the antibiotic rifampicin in water under ...

A computational screening study identified candidate compound ZINC2770543 as a putative dual inhibitor of EGFR and Src kinase, warranting further ...

A graphene–supramolecular polymer composite with a segregated conductive network self-heals in about 40 seconds via Joule heating and senses damage ...

Researchers report that the antibacterial activity of the bacteriophage K holin depends on coordinated action between its transmembrane domain and ...

Guided by DFT calculations and molecular dynamics simulations, researchers built a magnetic covalent organic framework adsorbent in 30 minutes that ...

An AAPS Open editorial spotlights chemical engineer Lucas Attia, whose PhD work matured nanoemulsion templating for drug nanoparticle formulation and ...

An open platform called GPCRmd-NMR combines molecular dynamics simulations with NMR spectroscopy to expose hidden conformational dynamics across more than ...

A hybrid polyethylenimine–diethanolamine adsorbent in mesoporous silica foam captured 177 mg of CO2 per gram, about 70% above theoretical additive ...

A combined simulation and experimental study shows that a race between bond exchange reactions and segmental diffusion explains the puzzling ...

Researchers propose a closed-loop framework that unites AI-driven sequence design, molecular dynamics simulation, and experimental validation to rationally engineer high-affinity, ...

Cryo-electron microscopy structures of the Anopheles stephensi IR8a-IR75k receptor complex reveal how carboxylic acid odorants are recognized and how binding ...

A structure-based screening campaign has identified compounds that inhibit multiple essential Staphylococcus aureus enzymes, with two candidates showing potent antibacterial ...