Tag: molecular dynamics

A five-layer molecular dynamics simulation found that succinic acid-coated titanium nanopowder melted at a lower temperature while upward liquid diffusion ...

Molecular dynamics simulations show that protonation at two conserved sites in MmpL3 favors distinct conformations and changes how a key ...

An in silico study of 14 mangrove phytochemicals prioritized cyclohexane-1,2,3,4,5,6-hexaol for further laboratory testing against the lung-cancer-associated proteins Keap1 and ...

Computations found that isoproterenol binds favorably to Al₁₂N₁₂ and Al₁₂O₁₂ nanoclusters and that the loaded complexes dock more strongly to ...

A computational study identified 368 putative compounds in Guduchyadi Yoga and modeled persistent binding by three selected phytochemicals to AKT1, ...

A critical review finds that integrating machine learning, quantum chemistry, molecular dynamics and experiments could accelerate corrosion-inhibitor design, but weak ...

Researchers computationally designed a 318-residue multi-epitope vaccine targeting stress-associated proteins in Mycoplasma fermentans, but laboratory, animal and clinical evaluation are ...

Laboratory assays detected mutagenicity, DNA damage and impaired plant growth in Ganges River water extracts containing pharmaceuticals, antibiotics and other ...

A multilayered in silico study of 37 synthesized benzofuran derivatives nominated compounds 10 and 16 as candidates for selective MAO-B ...

A molecular dynamics study reports that twin spacing and inclination affect simulated cutting behavior, deformation and surface quality in CoCrFeMnNi ...