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CD of nucleic acids: III. Calculated CD of RNAs from new A, U, G, and C transition‐moment parameters
Author(s) -
Moore Dexter S.,
Williams Arthur L.
Publication year - 1986
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.360250807
Subject(s) - chemistry , guanine , cytosine , nucleic acid , uracil , moment (physics) , spectral line , nucleotide , computational chemistry , dna , quantum mechanics , physics , biochemistry , gene
New adenine (A) and uracil (U) π → π* transition‐moment parameters have been derived from a recently developed semiempirical procedure. Using conformational energy probabilities based on the Boltzmann equation, the new parameters were assigned by optimizing the calculated CD of cyclic nucleotides against measured CD. The derived A‐and U‐parameters (along with guanine and cytosine parameters derived previously by the same procedure) have been assessed in CD spectral calculations of some polyribonucleic acid sequences, in assumed A‐class geometries. Comparisons have been made between CD spectra calculated from the newly derived parameters and those calculated from parameters obtained from a combination of crystal optical measurements and quantum‐mechanical calculations. Although some spectral differences do occur, for the RNA sequences considered, no major disagreements were found in CD spectral signs and shapes, between measurements and calculations. Overall, the results indicate that the newly derived A‐, U‐, G‐, and C‐parameters show better agreement between theory and experiment than those used in previous nucleic acid CD calculations.