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Structure of DNA oligonucleotides
Author(s) -
Wagner Belinda J.,
Mitra Chanchal K.,
Sarma Ramaswamy H.
Publication year - 1981
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.560200726
Subject(s) - twist , oligonucleotide , ring (chemistry) , chemistry , crystallography , chemical shift , helix (gastropod) , proton , dna , anisotropy , propeller , nuclear magnetic resonance , electromagnetic shielding , molecular physics , computational chemistry , stereochemistry , physics , nuclear physics , geometry , quantum mechanics , ecology , biochemistry , mathematics , organic chemistry , marine engineering , snail , engineering , biology
Abstract The solution conformations of two DNA octanucleotides, (GGAATTCC)·(GGAATTCC) and (AAAGCTTT)·(AAAGCTTT), have been investigated by theoretical calculations of NMR shifts. The calculations of proton chemical shifts have been made, taking into consideration the ring current effects and the atomic magnetic anisotropies of the bases. The computed shielding constants for B‐DNA, alternating B‐DNA, the Levitt propeller‐twisted model and the Dickerson propeller‐twist model (based on crystallographic data) have been compared with experimentally available shifts. For the (AAAGCTTT)·(AAAGCTTT) double helix the experimental data are available only for the exchangeable protons HN1 and HN3; thus a complete and detailed evaluation is impossible for this system. For (GGAATTCC)·(GGAATTCC) the results indicate that the A·T pairs are propeller twisted à la Levitt and Dickerson.