Intriguing relations of interaction energy components in stacked nucleic acids

Major components of the interaction energy that define several approximate levels starting from second order Möller-Plesset theory were studied for 58 stacked nucleic acid dimers. They included typical B-DNA and A-DNA structures, and selected published geometries. A survey of the various terms yield...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2007-09, Vol.127 (11), p.111102-111102
Main Authors: Langner, Karol M, Sokalski, W Andrzej, Leszczynski, J
Format: Article
Language:English
Subjects:
Base Pairing
Chemistry, Physical - methods
Dimerization
DNA - chemistry
Hydrogen Bonding
Models, Chemical
Models, Statistical
Nucleic Acid Conformation
Nucleic Acids - chemistry
Pyridines - chemistry
Thermodynamics
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:Major components of the interaction energy that define several approximate levels starting from second order Möller-Plesset theory were studied for 58 stacked nucleic acid dimers. They included typical B-DNA and A-DNA structures, and selected published geometries. A survey of the various terms yields an unexpected correlation between the Pauli exchange and dispersion or correlation terms, which holds for each class of similar planar geometries and for various basis sets. The geometries that exhibit these correlations span a specific range of molecular overlaps when compared to a model benzene-pyridine stacked dimer. Also, the relationship between electrostatic interactions and MP2 stabilization energies reported earlier is confirmed and a prediction interval of practical relevance is estimated.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2786983