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 ...
Tag: molecular dynamics
Supercomputer simulations reveal how kinesin steers its steps
All-atom simulations on the Fugaku supercomputer showed that contact between kinesin’s neck region and a microtubule biases the motor’s trailing ...
An atlas reveals the hidden “physical code” in the DNA sequence
A molecular dynamics atlas of 2,080 DNA hexamers links base order to DNA behavior and shows a moderate evolutionary tendency ...
Molecular dynamics model links titanium nanopowder coating to lower melting point
A five-layer molecular dynamics simulation found that succinic acid-coated titanium nanopowder melted at a lower temperature while upward liquid diffusion ...
Protonation reshapes MmpL3 to coordinate mycobacterial lipid transport
Molecular dynamics simulations show that protonation at two conserved sites in MmpL3 favors distinct conformations and changes how a key ...
Computations favor aluminum nanoclusters for isoproterenol delivery
Computations found that isoproterenol binds favorably to Al₁₂N₁₂ and Al₁₂O₁₂ nanoclusters and that the loaded complexes dock more strongly to ...
Three Guduchyadi phytochemicals remain bound in MCI-related protein simulations
A computational study identified 368 putative compounds in Guduchyadi Yoga and modeled persistent binding by three selected phytochemicals to AKT1, ...
Integrating machine learning, density functional theory, and molecular dynamics for smart corrosion inhibitor design: a critical review
A critical review finds that integrating machine learning, quantum chemistry, molecular dynamics and experiments could accelerate corrosion-inhibitor design, but weak ...
In silico study identifies two benzofuran candidates for selective MAO-B inhibition
A multilayered in silico study of 37 synthesized benzofuran derivatives nominated compounds 10 and 16 as candidates for selective MAO-B ...
Molecular dynamics simulations link twin architecture to cutting behavior in CoCrFeMnNi alloys
A molecular dynamics study reports that twin spacing and inclination affect simulated cutting behavior, deformation and surface quality in CoCrFeMnNi ...
Omp33-36 loop mutations alter porin dynamics in resistant A. baumannii
Clinical-isolate characterization and membrane simulations indicate that Omp33-36 loop substitutions alter porin dynamics and may contribute to reduced antimicrobial permeability ...
MAPK1 variant linked to cervical disease in 300-person study; simulations predict stronger SCH772984 binding to mutant
A 300-person association study linked MAPK1 rs1057519911 to cervical disease, while molecular simulations predicted stronger SCH772984 binding to the E322K ...
Cell assays and molecular modeling assess 1,2,3-thiadiazole derivatives against cancer cell lines
A cell-based and computational study found compound 5g had the highest measured cytotoxic activity in most tested cancer cell lines ...
Conserved β-tubulin as a target of ivermectin in plant-parasitic nematodes: molecular modelling and experimental protection of potato
A study combining sequence analysis, molecular simulations and potato experiments found predicted ivermectin binding to conserved nematode β-tubulin and reduced ...
Simulation and experiments link electrospinning parameters to cellulose acetate nanofiber morphology
Molecular dynamics simulations and experiments found that cellulose acetate concentration, solvent ratio and voltage jointly influenced electrospun nanofiber diameter and ...
PyMOL plugin brings protein circuit topology into the molecular viewer
An open-source PyMOL plugin integrates protein circuit topology analysis, visualization, trajectory processing and compaction scoring into an interactive molecular-viewing workflow.
Computational study prioritizes two benzohydrazide derivatives for EGFR testing
A computational and synthesis study prioritized benzohydrazide compounds 3d and 3f for experimental EGFR testing, while the lack of biological ...
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 ...
Pathogenic ABCC8 variants mostly preserve gliclazide binding, simulations show
Computational simulations found that pathogenic ABCC8 variants generally preserved gliclazide binding, while producing variant-specific changes in structural stability and predicted ...
Integrated computational screening and biochemical validation identify natural small molecules targeting Aβ aggregation and dissociation
A computational screen followed by cell-free Aβ42 assays identified four Jowiseungchungtang-derived small molecules that inhibited aggregation, with two also reducing ...
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