Carboxyl-Coated Nanotubes Grip Tuberculosis Drug Isoniazid, Quantum Study Shows
A new DFT study shows that carboxyl-functionalized single-walled carbon nanotubes bind the tuberculosis drug isoniazid far more strongly than pristine ...
Tag: DFT
Scientists Redesign Naproxen in Silico to Beat Its Own Side Effects
A new computational study redesigns naproxen with amide-linked derivatives that bind COX-2 more tightly than the parent drug while predicting ...
Common Dye Could Become a Molecular Trap for Recovering Lithium
Computational simulations show that the common dye quinizarin binds lithium ions strongly, spontaneously and exothermically in water, making it a ...
Mulberry Compounds Outdock a Clinical Cancer Drug in CDK1 Simulation Study
A computational study finds that mulberry phytochemicals mulberrofuran L and X bind the cancer-critical CDK1 protein more stably than the ...
Computer-Designed Naphthalene Molecules Point to Cheaper, More Efficient Organic Solar Cells
Quantum chemical simulations identify a dinitro-substituted naphthalene chromophore with a record-low energy gap and exciton binding energy as a leading ...
Solvent Polarity Steers Double Proton Transfer in a Promising OLED Fluorophore
A new computational study reveals that solvent polarity strengthens dual hydrogen bonds and drives a stepwise double proton transfer in ...
Symmetry Rules: How One Shape of a Nitro-Schiff Base Outshines Its Rivals
A computational study shows that the symmetrical EE isomer of a nitro-substituted bis-Schiff base is the most stable form, exhibits ...
Iron Outperforms Magnesium in Carbon Frameworks That Capture Chemotherapy Drug Residues
A new density functional theory study shows that iron-centered nitrogen-doped carbon coordination frameworks bind the chemotherapy drug 5-fluorouracil far more ...
AI Hunts Through 10^19 Molecules to Find New Singlet Fission Materials
An AI-driven inverse design protocol combining a Hammett-encoded neural network with genetic and swarm optimization has uncovered singlet fission candidates ...
Citrus Flavonoid Meets Nuclear Medicine in Twin Radiometal Design for Breast Cancer
Computational simulations show that the citrus flavonoid hesperidin can be paired with technetium for imaging and rhenium for therapy, 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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