Tag: molecular dynamics

Chemists in India have synthesized a simple oligophenyl vinyl compound, CNR2, that matches vitamin C as an antioxidant and diclofenac ...

Researchers combined LightGBM, Random Forest, and XGBoost models with docking and molecular dynamics simulations to identify three novel serotonin transporter ...

Researchers used crystallography, computational screening, and machine learning to raise the melting temperature of the fungal sweet protein honey truffle ...

Researchers at the Indian Institute of Science show that coupled multicomponent diffusion can amplify concentration fluctuations and drive nanoscale clustering ...

Researchers in Thailand have built an interpretable stacked machine learning framework called Meta-iPPAR that accurately predicts PPAR-γ agonists and identified ...

Molecular simulations of four coal ranks reveal that compressive stress nonlinearly alters methane and carbon dioxide adsorption and diffusion, with ...

A deep-learning-guided virtual screen identified four molecules that block the HIF-1α/VHL interaction, including the approved myeloma drug ixazomib, which protected ...

Researchers have trained a machine learning interatomic potential on more than 50,000 quantum-calculated configurations of calcium silicate hydrate, enabling near-DFT-accuracy ...

Researchers used three AI platforms to structurally modify the natural compound beta-caryophyllene and computationally identified derivatives that bind xanthine oxidase ...

A new review details how the Manta platform merges virtual reality with interactive molecular dynamics to let students manipulate molecules, ...