Designer Molecules That Outperform Vitamin C Could Keep Fresh Beef Red for Longer
Chemists synthesized ten indole-thiosemicarbazide hybrids, with one compound outperforming vitamin C in radical-scavenging assays and preserving the red color of ...
Tag: molecular dynamics
Plant Compounds Emerge as Multitarget Leads Against Alzheimer’s Disease in Virtual Screen
A computational screen of 2,847 plant compounds against ten Alzheimer's-related proteins identified 36 multitarget phytochemicals with stable binding and literature-backed ...
Scientists Decode How pH Flips Peptide Shapes Using Mechanical Forces and Molecular Dynamics
Researchers have extended a mechanical-forces calculation method to predict how changing pH reshapes a beta-hairpin peptide by remodeling its network ...
Green Solvents Unlock Safer Ginkgo Extracts by Separating Toxins from Healing Compounds
Researchers used computationally screened deep eutectic solvents to recover ginkgo flavonoids while removing allergenic ginkgolic acids with high selectivity.
Hidden lithium clusters revealed inside battery electrolytes
Machine-learning simulations validated by solid-state NMR spectroscopy reveal that lithium ions form anion-free multi-ion clusters in battery electrolytes, and that ...
Buckwheat Compound Fagopyrine Emerges as Computational Lead for AKT1 Cancer Drug Design
A pan-cancer computational study identified the buckwheat-derived compound fagopyrine as a strong predicted binder to the AKT1 kinase, positioning it ...
Squeezing Heat: Pentaglycerine Emerges as a Powerful Solid-State Cooling Material
Researchers combined synchrotron diffraction, high-pressure calorimetry and molecular dynamics to reveal how pentaglycerine's hydrogen-bond network drives a giant pressure-induced cooling ...
Parasite Protein’s Tail Holds the Key to Membrane Binding and Vaccine Design
A new PLOS Pathogens study shows that the short N-terminal region of alpha-1 giardin, a vaccine candidate protein from the ...
Platelet Receptors Reveal Surprising Mechanical Differences That Could Shape Blood Clot Stability
New simulations reveal that alternative extracellular arrangements of the platelet receptors GPVI and CLEC-2 differ dramatically in their resistance to ...
Atomic Simulations Reveal How Cobalt Gradients Strengthen CoCrNi Alloys
Molecular dynamics simulations show that a cobalt compositional gradient in CoCrNi medium-entropy alloys suppresses HCP phase transformation, promotes amorphization, intensifies ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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