Computational Design Yields Four Hydrazone Candidates Against Gastric Cancer Cells
An entirely computational study designed four hydrazide–hydrazone candidates with predicted activity against the MGC803 gastric cancer cell line and prioritized ...
Tag: computational chemistry
Better AI Molecular Models Need Many Short Simulations, Not One Long Run
A new commentary argues that AI models trained on molecular dynamics data are more reliable when built from multiple short, ...
B2N monolayers show promise for detecting fish spoilage gases in simulations
A computational study predicts that B2N monolayers strongly and reversibly adsorb the sulfur gases dimethyl sulfide and dimethyl disulfide, with ...
Molecular Docking Emerges as a Central Tool in PET Probe Development
A new review describes how molecular docking now supports PET probe development from virtual screening to tau tracer evaluation, while ...
New web tool brings molecular docking to any researcher’s browser
University of Tsukuba researchers have launched "Anyone Can Dock," a browser-based platform that automates molecular docking workflows and adds AI-assisted ...
Simulations Reveal Tetracyanoethylene Oxide as Fully Transparent to Visible Light
TD-DFT simulations predict that tetracyanoethylene oxide absorbs strongly in the ultraviolet at 329 nm while showing no absorption anywhere in ...
Choosing the Right Functional Reshapes Predictions for Two Organic Semiconductor Models
A comparative DFT and TD-DFT study shows that calculated electronic and optical properties of PVK monomer and p-terphenyl models depend ...
Molecular dynamics show docking proximity alone cannot guarantee KRAS G12C covalent inhibition
Molecular dynamics simulations reveal that near-reactive docking geometries in KRAS G12C ligands rapidly collapse unless an explicit covalent bond stabilizes ...
Computational models point to pleconaril derivatives as candidate antienteroviral agents
A computational study of twenty-four novel pleconaril derivatives identifies molecule 12b as the strongest binder to the enterovirus D68 capsid ...
One Transition State, Many Products: String Method Exposes Hidden Reaction Pathways
A Saitama University team used the double-ended string method across 33 reaction systems to uncover alternative pathways that conventional reaction-path ...
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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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