Tag: MM-GBSA

A computational and synthesis study prioritized benzohydrazide compounds 3d and 3f for experimental EGFR testing, while the lack of biological ...

Carbonic anhydrases are zinc-containing metalloenzymes that catalyze the reversible hydration of carbon dioxide to bicarbonate and a proton, a reaction ...

Computational analysis identifies γ-glutamyl-S-propenylcysteine from shallots as a promising candidate inhibitor of H5N1 influenza viral proteins.

Researchers combined virtual screening, mutational analysis, molecular dynamics simulations, and antimicrobial testing to identify two promising small-molecule inhibitors of the ...

A structure-based screening campaign has identified compounds that inhibit multiple essential Staphylococcus aureus enzymes, with two candidates showing potent antibacterial ...

Computational screening of the Pan-African Natural Products Library identified two compounds, 152CSB2 and Thix6g, as promising selective COX-2 inhibitors with ...

A new computational study redesigns naproxen with amide-linked derivatives that bind COX-2 more tightly than the parent drug while predicting ...

A computational study finds that mulberry phytochemicals mulberrofuran L and X bind the cancer-critical CDK1 protein more stably than the ...

Researchers used machine learning, docking, and molecular dynamics to transform Traditional Chinese Medicine compounds into optimized computational leads against E. ...

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