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Palabras clave – provistas por la editorial

pimaricin thioesterase; protein-substrate interaction; macrocyclization; molecular dynamics (MD) simulation; pre-reaction state; folate; folate receptor; peptide conjugation; click reaction; biolayer interferometry; acetylcholinesterase; resistance; organophosphorus; pesticides; molecular modeling; lepidopterous; insects; conserved patterns; similarity; 3D-patterns; epigenetics; protein-RNA interaction; RRM domain inhibitor; NMR fragment-based screening; TDP-43; galectin-1; gulopyranosides; fluorescence polarization; benzamide; selective; phospholipase C gamma 1; SLP76; virtual screening; pharmacophore mapping; molecular docking; molecular dynamics; caspase inhibition; protein-ligand binding free energy; Monte Carlo sampling; docking and scoring; molecular conformational sampling; procollagen C-proteinase enhancer-1; glycosaminoglycans; computational analysis of protein-glycosaminoglycan interactions; calcium ions; fragment-based docking; protein–ligand analysis; drug discovery and design; structure–activity relationships; bioremediation; High Energy Molecules; HMX; protein design; nitroreductase; flavoprotein; substrate specificity; pharmacophore; secretoglobin; odorant-binding protein; chemical communication; pheromone; N-phenyl-1-naphthylamine; in silico docking; protein–ligand interactions; 2D interaction maps; ligand-binding assays; protein-ligand complexes; dataset; clustering; structural alignment; refinement; PD-1/PD-L1; immune checkpoint inhibitors; biphenyl-conjugated bromotyrosine; amino acid conjugation; amino-X; in silico simulation; IC50