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 ...
Tag: computational chemistry
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 ...
Quantum Chemistry in a Browser Tab: New Platform Runs Full Calculations With Zero Installation
A new browser-based platform called GANSU Lite runs full quantum chemistry calculations, from Hartree–Fock to coupled cluster and vibrational analysis, ...
Water Molecules Shield Metal-Organic Framework From Ibuprofen’s Strongest Grip
Molecular dynamics simulations reveal that ibuprofen adsorbs in the pentagonal cavity of MIL-101(Cr)-F at 483 mg/g through pi-pi stacking and ...
AI Takes On Invisible Chemical Threats in Food and Medicine
A new study in Discover Chemistry shows how artificial intelligence, machine learning, and computational chemistry can predict the toxicity of ...
New Atomic-Scale Method Promises Longer-Lasting Batteries
Researchers at the University of East London have co-developed an X-ray spectroscopy and computer modelling method that predicts how anions ...
New Descriptor Framework Aims to Make Molecular Interactions Interpretable Through Substructure Pairs
A new framework called TDiMS rebuilds molecular descriptors around pairs of chemically meaningful substructures, aiming to make predictions of intramolecular ...
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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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