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 ...
Tag: molecular dynamics
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 ...
Network Science Reveals Why SARS-CoV-2 Binds Human Cells More Tightly Than SARS-CoV-1
A network-based analysis of molecular dynamics simulations shows that SARS-CoV-2 forms more robust connections with the human ACE2 receptor than ...
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 ...
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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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