. "Riley, Kevin Eugene" . "RIV/61388963:_____/11:00367943!RIV12-AV0-61388963" . "[B3157E625266]" . . . "1528-7483" . . "232590" . "11" . . . "Strength and Character of Halogen Bonds in Protein-Ligand Complexes" . . "Crystal Growth & Design" . "7"^^ . . "RIV/61388963:_____/11:00367943" . "P(ED2.1.00/03.0058), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)" . . "Strength and Character of Halogen Bonds in Protein-Ligand Complexes"@en . . "Hobza, Pavel" . . . "2"^^ . . . "000295488200006" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . "10.1021/cg200882f" . "2"^^ . . "halogen bond; protein-ligand complexes; calculations"@en . . "In this study we investigate the strength and character of eight halogen bonding interactions from six protein-ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing \u00C4E(HF)/\u00C4E(MP2) ratios. The relationship between these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds." . "Riley, Kevin Eugene" . "Strength and Character of Halogen Bonds in Protein-Ligand Complexes" . . . "10" . . . "Strength and Character of Halogen Bonds in Protein-Ligand Complexes"@en . "In this study we investigate the strength and character of eight halogen bonding interactions from six protein-ligand complexes. The halogen bonding complexes investigated here were selected because of their favorable halogen bond characteristics. Interaction energies of model systems derived from protein_ligand complexes are computed at the MP2/aug-cc-pVDZ level of theory, and the relative contributions of electrostatics and dispersion are estimated by computing \u00C4E(HF)/\u00C4E(MP2) ratios. The relationship between these ratios and DFT-SAPT Eelec/Edisp results is calibrated using smaller model systems in order to gain a qualitative understanding of the relative roles that electrostatics and dispersion play in these halogen bonds."@en .