Modulating hydrogen-bond basicity within the context of protein-ligand binding: A case study with thrombin inhibitors that reveals a dominating role for desolvation
Keywords: تعاونی; Thrombin; Protein-ligand binding; Desolvation; Bioisosterism; Hydrogen bond; Cooperativity; Nonadditivity; B3LYP/6-31Gâ; Bn; benzyl; tert-Bu; tertiary butyl; DCM; dichloromethane; DIEA; diisopropylethylamine; DMF; dimethylformamide; EDCI.HCl; 1-ethyl-3-