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 ...
Tag: computational chemistry
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 ...
Chemists Find a Faster Route to Accurate Quantum Models of Tricky Transition Metals
University of Pittsburgh researchers have developed a diagnostic-guided method that makes gold-standard coupled cluster calculations fast and accurate for strongly ...
AI Model Predicts Molecular Curvature Directly, Skipping Costly Derivatives
A new deep learning architecture called Hessian Interatomic Potentials predicts the full molecular Hessian directly, delivering one to two orders ...
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 ...
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 ...
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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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