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Electronic structure of DNA dimer units, d (AG) · d , (CT), d (TG) · d (CA), · d (GT), and d (GA), in A and B conformations by DV – X α cluster calculations
Author(s) -
Shinoda Takako,
Shima Nobuyuki,
Tsukada Masaru
Publication year - 1994
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.560490608
Subject(s) - chemistry , stacking , dimer , crystallography , cluster (spacecraft) , ion , dna , electronic structure , nucleobase , base pair , base (topology) , stereochemistry , computational chemistry , mathematical analysis , biochemistry , mathematics , organic chemistry , computer science , programming language
The electronic structure of d (AG) · d (CT), d (TG) · d (CA), d (AC) · d (GT), and d (TC) · d (GA), which are stacked base pairs in the DNA double helix, are elucidated for A and B conformations in detail by DV ‐ X α cluster calculations. By using the S̃ r values of the O2 (and O3) of each phosphate in the clusters together with those calculated in previous articles, it becomes possible to treat chemical reactivities of phosphates as recognition sites for all DNA fragments. Contour maps of the wave function of the HOMO and LUMO for bases differ subtly among the clusters and show the various fields around the P ion induced by the respective stacking constructed from four kinds of bases. © 1994 John Wiley & Sons, Inc.