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PPP calculations of the circular dichroism spectra of some dinucleoside phosphates
Author(s) -
Bailey Margaret L.
Publication year - 1972
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.1972.360110511
Subject(s) - chemistry , circular dichroism , spectral line , crystallography , phosphate , absorption spectroscopy , stereochemistry , biochemistry , physics , quantum mechanics , astronomy
Circular dichriosm (CD) spectra have been calculated for serveral dinucleoside phosphates using a variant of the Pariser‐Parr‐Pople π‐electron molecular orbital method. This method does not require the prior knowledge of the experimental absorption spectra of transition moments of the bases forming the dinucleoside phosphates. Calculated spectra were obtained in good agreement with experimental spectra for four dinucleoside phosphates, ApA, UpU, GpA, and UpA, and reasonable agreement was obtained for ApG and ApU. The effect of changing conformation on the CD spectrum was studied for ApA, UpU, UpA, and ApU; the spectra of UpU, UpA, and ApU were sensitive to small change in conformation, whereas ApA was insensitive over the range of conformation studied. Further studies await detailed knowledge of the structure of dinucleoside phosphates in solution.