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Ab‐initio band structure of polycytidine; internal charge transfer in DNA
Author(s) -
Ladik Jáanos,
Suhai Sáandor
Publication year - 2009
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.560180718
Subject(s) - cytosine , ab initio , chemistry , dna , charge (physics) , sugar phosphates , molecule , nucleobase , computational chemistry , base pair , nucleotide , chemical physics , molecular orbital , ab initio quantum chemistry methods , crystallography , phosphate , physics , biochemistry , organic chemistry , quantum mechanics , gene
Ab‐initio scf lcao crystal orbital calculations are reported on the four nucleotide base stacks of DNA, on its sugar‐phosphate chain, and on the polycytidine (cytosine‐sugar‐phosphate) superchain. The results indicate a charge transfer of 0.19 e from the sugar‐phosphate unit to the cytosine molecule, which raises interesting questions about the possible role of this internal charge transfer in the conduction mechanism of DNA.