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

0342586 - ÚOCHB 2011 RIV US eng J - Journal Article
Riley, K. E. - Pitoňák, Michal - Černý, Jiří - Hobza, Pavel
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H...pi): WFT and DFT Calculations.
Journal of Chemical Theory and Computation. Roč. 6, č. 1 (2010), s. 66-80. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701
Keywords : biomolecular binding motifs * geometry * hydrogen-bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010

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.
Permanent Link: http://hdl.handle.net/11104/0185284