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Strength and Character of Halogen Bonds in Protein-Ligand Complexes
- 1.0367943 - ÚOCHB 2012 RIV US eng J - Journal Article
Riley, Kevin Eugene - Hobza, Pavel
Strength and Character of Halogen Bonds in Protein-Ligand Complexes.
Crystal Growth & Design. Roč. 11, č. 10 (2011), s. 4272-4278. ISSN 1528-7483. E-ISSN 1528-7505
R&D Projects: GA MŠMT LC512
Grant - others:Research and Development for Innovations of European Social Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : halogen bond * protein-ligand complexes * calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.720, year: 2011
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 ÄE(HF)/ÄE(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.
Permanent Link: http://hdl.handle.net/11104/0006692
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