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Numerical simulations of Raman spectra of guanine‐cytosine Watson–Crick and protonated Hoogsteen base pairs
Author(s) -
Morari C. I.,
Muntean C. M.
Publication year - 2003
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.10418
Subject(s) - guanine , cytosine , raman spectroscopy , chemistry , spectral line , base pair , molecular structure of nucleic acids: a structure for deoxyribose nucleic acid , base (topology) , protonation , dna , analytical chemistry (journal) , crystallography , nucleotide , ion , optics , physics , biochemistry , chromatography , mathematical analysis , mathematics , organic chemistry , astronomy , gene
Large changes in the Raman spectra of calf thymus DNA are observed upon lowering the pH. In order to gain a better insight into these effects, several simulations of the Raman spectra of the guanine‐cytosine (GC) Watson–Crick and Hoogsteen base pairs are performed. By comparing the Raman bands of GC base pairs in calf thymus DNA at high and low pH with the theoretical simulations of GC base pairs, it is found that the intensity changes in the theoretical bands located between 400 and 1000 cm −1 are small compared to the experimental ones. The behavior of the cytosine band at 1257 cm −1 upon lowering the pH is not reproduced in the GC theoretical spectra. The bands located above 1300 cm −1 in the theoretical spectra display intensity changes that are similar to those found for GC base pairs in calf thymus DNA spectra. © 2003 Wiley Periodicals, Inc. Biopolymers (Biospectroscopy) 72: 339–344, 2003