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Strength and Character of Halogen Bonds in Protein-Ligand Complexes

SYSNO ASEP	0367943
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Strength and Character of Halogen Bonds in Protein-Ligand Complexes
Author(s)	Riley, Kevin Eugene (UOCHB-X) Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	2
Source Title	Crystal Growth & Design. - : American Chemical Society - ISSN 1528-7483 Roč. 11, č. 10 (2011), s. 4272-4278
Number of pages	7 s.
Language	eng - English
Country	US - United States
Keywords	halogen bond ; protein-ligand complexes ; calculations
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ	AV0Z40550506 - UOCHB-X (2005-2011)
UT WOS	000295488200006
DOI	10.1021/cg200882f
Annotation	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.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
Year of Publishing	2012

Number of the records: 1