On the a priori possibility of the formation of hexameric mini-hairpin d(GCGAGC) in solution

► DFT 6-31G* and 6-31G++G** analysis has shown the stability of d(CGAG) motif of d(GCGAGC) hairpin. ► Monomer to hairpin folding has been described from an energetic point of view. ► A priori possibility for the formation of the shortest mini-hairpin is concluded. Combined high-level (M05-2x, M06-2x...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 2012-11, Vol.1027, p.124-127
Main Authors: Rubin, Yu.V., Belous, L.F., Evstigneev, M.P.
Format: Article
Language:English
Subjects:
Aqueous solutions
DFT method
electrostatic interactions
Energetic analysis
Hexamer hairpin
hydrogen bonding
hydrophobic bonding
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:► DFT 6-31G* and 6-31G++G** analysis has shown the stability of d(CGAG) motif of d(GCGAGC) hairpin. ► Monomer to hairpin folding has been described from an energetic point of view. ► A priori possibility for the formation of the shortest mini-hairpin is concluded. Combined high-level (M05-2x, M06-2x functionals of DFT method) and semi-empirical structural and energetic analyses have confirmed the a priori possibility for the formation of the shortest ever known hexameric hairpin d(GCGAGC) with GA loop in aqueous solution. The origin of stabilisation comes from intramolecular H-bonding and hydrophobic interactions and, to lesser extent, from intramolecular van der Waals and electrostatic forces. This result provides a basis for seeking of such mini-hairpins in experiment.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.05.058