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 ...
Tag: molecular dynamics
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 ...
Scientists Find New Chemical Leads That Disarm a Deadly Hospital Superbug
Researchers combined virtual screening, mutational analysis, molecular dynamics simulations, and antimicrobial testing to identify two promising small-molecule inhibitors of the ...
Tiny Peptide Catalysts Bring Enantioselective Photochemistry Under 750 Daltons
Chemists in Munich have created a four-amino-acid peptide weighing under 750 daltons that harvests visible light and catalyzes enantioselective deracemizations ...
Neural Network Potentials Reveal Hidden Hydrogen Chemistry Inside Silicon Platelets
A neural-network potential developed in Japan enables simulations of 100,000-atom silicon crystals, revealing that hydrogen-induced platelets contain two to three ...
Computational Vaccine Design Targets Lumpy Skin Disease Virus
Researchers have designed and preliminarily validated a 14.3 kDa multi-epitope subunit vaccine candidate against lumpy skin disease virus using an ...
Plant Compounds Emerge as Potential Dual Blockers of Brain-Damaging Enzymes
A computational study identifies plant-derived compounds, notably coumarin, as promising dual inhibitors of the ROCK1 and ROCK2 enzymes that regulate ...
Atomic-Scale Simulations Reveal How High-Entropy Alloy Coatings Shield Copper From Wear
Molecular dynamics simulations show that polycrystalline CuCrCoFeNi high-entropy alloy coatings absorb most scratch-induced deformation through stacking faults, dislocation structures, and ...
African Plant Compounds Emerge as Digital Leads Against River Blindness Parasite
Virtual screening of a Central African natural-product library has identified homoisoflavanone and related compounds as stable computational inhibitors of the ...
Mushroom Peptides That Make Less Salt Taste Like More, Found by Virtual Screening
Researchers identified three short peptides from beech mushrooms that enhance the perception and duration of saltiness, pointing toward tastier low-sodium ...
Hydrogen Bonds Turn Concrete’s Weakest Layer Into a Vibration-Killing Shield
Molecular dynamics simulations reveal that hydroxyl-rich polymers like PVA strengthen cement's weakest interlayer through hydrogen bonding, boosting damping capacity by ...
African Natural Products Library Yields Two Promising COX-2 Inhibitor Candidates
Computational screening of the Pan-African Natural Products Library identified two compounds, 152CSB2 and Thix6g, as promising selective COX-2 inhibitors with ...
Lithium Blocks the Cellular Channels That Let Fungi Survive Fluoride
New research shows that lithium ions competitively block the sodium-dependent activation of eukaryotic fluoride exporter channels, constricting their pores and ...
Molecular Dynamics Meets Flame Simulation to Predict Soot Growth Faster and More Accurately
Researchers at the University of Melbourne have coupled molecular dynamics-derived soot rates with computational fluid dynamics to predict soot growth ...
Cryo-EM Captures 76 RNA Shapes at Once, Rewriting How Ribozymes Work
Researchers have resolved 76 coexisting conformers of the RNase P ribozyme at near-atomic resolution, revealing that catalysis arises from dynamic ...
Twin-Ringed Molecule Shields Steel From Acid With 99% Efficiency
Chemists have synthesized a bis-benzimidazole diamide that protects mild steel in sulfuric acid with up to 99 percent inhibition efficiency, ...
Atomic-Scale Simulations Reveal How Palladium and Grain Size Shape the Strength of High-Entropy Alloys
Molecular dynamics simulations reveal how grain size, palladium content, and temperature govern the hardness and deformation mechanisms of CoCuFeNiPdx high-entropy ...
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