Vibrational force field calculations of ara-A. Application to the analysis of its infrared and Raman spectra

Article Abstract:

The infrared and Raman spectra of the arabinonucleoside 9-beta-D-arabinofuranosyladenine or ara-A were calculated from 4,000 to 30 cm(super -1) to investigate its vibrational spectra. The ab initio HF/3-21G method, semiempirical PM3 method and two valence force fields were used to measure the potential energy distribution of the vibrational modes of ara-A. The scaled ab initio and PM3 frequencies were found to be in good agrement with the experimental data.

Research, Antiviral agents, Vibrational spectra, Vidarabine

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Vibrational analysis of amino acids and short peptides in hydrated media. I. L-glycine and L-leucine

Article Abstract:

Raman scattering and Fourier-transform infrared attenuated transmission reflectance spectra of two [alpha]-amino acids, such as glycine and leucine, were measured in water and [D.sub.2]. Vibrational features of both amino acids were analyzed in hydrated media by density functional theory calculations at the B3LYP/6-31++G level.

Spectra, Fourier transform infrared spectroscopy, Amino acids, Raman effect, Properties

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Comprehensive conformational analysis of the nucleoside analogue 2'-beta-deoxy-6-azacytidine by DFT and MP2 calculations

Article Abstract:

A systematic approach for the conformational analysis of a nucleoside analogue 2'-beta-deoxy-6-azacytidine (d6AC) was carried out. Results obtained pave the way to understanding of the biological influence of modified d6AC though inhibition of replicative DNA polymerase.

Biological Product (except Diagnostic) Manufacturing, Nucleic Acid Derivatives, DNA polymerases, Nucleosides, Mechanical properties

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