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On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations

SYSNO ASEP	0342586
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations
Author(s)	Riley, K. E. (PR) Pitoňák, Michal (UOCHB-X) Černý, Jiří (BTO-N)_{RID, ORCID} Hobza, Pavel (UOCHB-X)_{RID, ORCID}
Number of authors	4
Source Title	Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618 Roč. 6, č. 1 (2010), s. 66-80
Number of pages	15 s.
Language	eng - English
Country	US - United States
Keywords	biomolecular binding motifs ; geometry ; hydrogen-bonding
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)
	AV0Z50520701 - BTO-N (2007-2013)
UT WOS	000274757000008
DOI	10.1021/ct900376r
Annotation	The strengths of noncovalent interactions are generally very sensitive to a number of geometric parameters. Among the most important of these parameters is the separation between the interacting moieties (in the case of an intermolecular interaction, this would be the intermolecular separation). Most works seeking to characterize the properties of intermolecular interactions are mainly concerned with binding energies obtained at the potential energy minimum (as determined at some particular level of theory). In this work, in order to extend our understanding of these types of noncovalent interactions, we investigate the distance dependence of several types of intermolecular interactions, these are hydrogen bonds, stacking interactions, dispersion interactions, and X-H...pi interactions.
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	2011

Number of the records: 1