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A quantum chemistry study of Ds–Pa unnatural DNA base pair
Author(s) -
Otsuka Takao,
Miyazaki Tsuyoshi
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24094
Subject(s) - chemistry , base pair , molecule , dna , hydrogen bond , intermolecular force , density functional theory , pyridine , crystallography , computational chemistry , base (topology) , interaction energy , stereochemistry , organic chemistry , biochemistry , mathematical analysis , mathematics
We have performed density functional theory and MP2 calculations of the unnatural DNA base pair, Ds–Pa, (7‐(2‐thienyl)‐imidazo[4,5‐b]pyridine (Ds) and pyrrole‐2‐carbaldehyde (Pa)) in the gas phase. By calculating the interaction energy curve of Ds–Pa pair as a function of intermolecular distance, we have found that the interaction energy between Ds and Pa molecules is very weak. The detailed analysis of the structural properties of the optimized Ds–Pa pair has been also used and compared with those of A–T and G–C natural base pairs. These results clearly show that the Ds–Pa pair does not have any hydrogen bonds and suggest that the pair selectivity in the Ds–Pa pair mainly comes from the interaction of Ds or Pa molecules with other parts in DNA or RNA, such as upper or lower natural bases, sugar phosphate backbones, and water molecules. © 2012 Wiley Periodicals, Inc.