Tag: molecular dynamics

Researchers used computationally screened deep eutectic solvents to recover ginkgo flavonoids while removing allergenic ginkgolic acids with high selectivity.

Machine-learning simulations validated by solid-state NMR spectroscopy reveal that lithium ions form anion-free multi-ion clusters in battery electrolytes, and that ...

A pan-cancer computational study identified the buckwheat-derived compound fagopyrine as a strong predicted binder to the AKT1 kinase, positioning it ...

Researchers combined synchrotron diffraction, high-pressure calorimetry and molecular dynamics to reveal how pentaglycerine's hydrogen-bond network drives a giant pressure-induced cooling ...

A new PLOS Pathogens study shows that the short N-terminal region of alpha-1 giardin, a vaccine candidate protein from the ...

New simulations reveal that alternative extracellular arrangements of the platelet receptors GPVI and CLEC-2 differ dramatically in their resistance to ...

Molecular dynamics simulations show that a cobalt compositional gradient in CoCrNi medium-entropy alloys suppresses HCP phase transformation, promotes amorphization, intensifies ...

Researchers combined virtual screening, mutational analysis, molecular dynamics simulations, and antimicrobial testing to identify two promising small-molecule inhibitors of the ...

Machine learning and laboratory experiments have identified TGFBR1 as a novel molecular target of the mango compound mangiferin and shown ...

Chemists in Munich have created a four-amino-acid peptide weighing under 750 daltons that harvests visible light and catalyzes enantioselective deracemizations ...