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: computational chemistry
Lithium’s quantum spin may shape its effects in the brain, study suggests
University of Surrey researchers used quantum simulations to show that the different nuclear spins of lithium-6 and lithium-7 could alter ...
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 ...
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 ...
Quantum simulations point the way to purer deep-blue OLED molecules
A density functional theory study of seven chrysene-based molecules identifies the computational methods and structural design rules needed to create ...
Plant Compounds Called Flavonoids Could Become Next-Generation Leukemia Drugs
A new computational Perspective argues that flavonoids, exemplified by the soy isoflavone daidzein, are a largely untapped and rationally designable ...
New Open Access Journal Puts Green Chemistry at the Heart of Sustainable Science
The new fully open access journal Discover Green Chemistry launches with an editorial framing green chemistry as a predictive, design-driven ...
Twisting Molecules Just Enough: Physically Valid Adversarial Attacks Expose Weak Spots in 3D AI Chemistry Models
Researchers have developed an adversarial attack framework that rotates molecular torsion angles within strict physical validity constraints, revealing consistent vulnerabilities ...
Quantum Simulations Reveal the Hidden Electronic Architecture of Methisazone
A comprehensive DFT and TD-DFT study has mapped the conjugated electronic structure of the antiviral compound methisazone, linking its donor-acceptor ...
Machine learning uncovers a novel phthalazine drug candidate against deadly brain tumours
Researchers used an explainable machine learning model built from 216 diverse VEGFR-2 inhibitors to discover a novel naphthalene-substituted phthalazine compound ...
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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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