Tag: molecular dynamics

Molecular dynamics and DFT simulations show that the phase state of CO2 and the hydroxylation of C–S–H surfaces jointly control ...

A computational study of six Andrographis paniculata diterpenoids found that andrograpanin, though not the top docking scorer, engaged the broadest ...

A triterpenoid isolated from an Algerian desert plant inhibited several Candida species in vitro and showed stable computed binding to ...

Researchers in Japan engineered an ancestral nucleoside diphosphate kinase variant with a restricted amino acid repertoire and found that it ...

Scientists have computationally designed a multi-epitope chimeric vaccine candidate against Taenia tapeworms in livestock, with all results so far limited ...

A fully computational study reports a 344-residue multi-epitope vaccine targeting the tumor-associated protein SART3 with favorable predicted stability, TLR4 binding ...

Researchers have stabilized the fragile curcumin-borate complex rosocyanine inside a sustainable tannic acid-polyvinylpyrrolidone nanocarrier, preserving its activity for months.

A computational study identified 206 shared genes and an exploratory four-gene signature linking chlorpyrifos targets to autism-associated pathways.

Molecular dynamics simulations reveal that near-reactive docking geometries in KRAS G12C ligands rapidly collapse unless an explicit covalent bond stabilizes ...

A new computational study reports the design and in-silico evaluation of a chimeric antimicrobial peptide fusing LL-37 and HNP-1 domains ...

Molecular dynamics simulations of seven Al0.6CoCrFeNi microstructures show that phase constitution governs strength, stiffness and deformation mechanisms across temperatures and ...

The work, led by Roney Miah and colleagues, is entirely predictive: no compounds were extracted from the plant and no ...

A computational study generated nearly 16,000 nirmatrelvir analogues and a similarity-based binding score to prioritize candidate inhibitors of the MERS-CoV ...

A newly synthesized bis-coumarinyl methane derivative, 14e, inhibits tyrosinase more potently than kojic acid in laboratory and computational studies.

A preliminary study found that aqueous Spondias mombin bark extract inhibited growth of oral bacterial isolates in a concentration-dependent manner, ...

A computational study proposes that methylated sulfur rings within magnesium and silver matrices could template proto-cell membranes and division, though ...

Kyoto University researchers changed only the surface groups of metal-organic polyhedra in solvent-free porous liquids, altering surrounding polymer chain conformations ...

A new cryo-EM structure shows how the phage lysis protein SglPP7 locks the essential transporter MurJ in an outward-facing state, ...

Comparative simulations and coevolutionary analysis of three GH1 β-glucosidases reveal that thermal adaptation depends on reorganized correlated motions centered on ...

A newly synthesized thioxoacetamide compound shows sulfur-driven hydrogen bonding in its crystal structure and favorable predicted binding to human thymidine ...