Carcinogenic alkylation of nucleic acid bases. Structure and conformation of O4-ethyl-2'-deoxythymidine in the solid state and in solution

1986 ◽  
Vol 108 (7) ◽  
pp. 1671-1675 ◽  
Author(s):  
George I. Birnbaum ◽  
Krishan L. Sadana ◽  
Wayne J. P. Blonski ◽  
Frank E. Hruska
Keyword(s):  
Solid State ◽  
Nucleic Acid ◽  
Nucleic Acid Bases

ChemInform Abstract: Carcinogenic Alkylation of Nucleic Acid Bases. Solid State and Solution Studies of O2-Isopropyl-2′-deoxythymidine

ChemInform ◽  
1988 ◽  
Vol 19 (52) ◽  
Author(s):  
G. I. BIRNBAUM ◽  
K. L. SADANA ◽  
M. T. RAZI ◽  
T. LEE ◽  
R. SEBASTIAN ◽  
...  
Keyword(s):  
Solid State ◽  
Nucleic Acid ◽  
Nucleic Acid Bases ◽  
Solution Studies

Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives

2017 ◽  
Vol 2 (8) ◽  
Author(s):  
M. Alcolea Palafox
Keyword(s):  
Solid State ◽  
Nucleic Acid ◽  
Computational Chemistry ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Basis Sets ◽  
Nucleic Acid Bases ◽  
Functional Theory ◽  
Hartree Fock

Abstract Computational chemistry can be applied to vibrational spectroscopy in different ways, such as for a better characterization and assignment of all the bands of the experimental spectra, as a tool in the identification of the tautomers present in the gas phase and in the solid state through their spectra and for the simulation of the solid and liquid phase of a compound and the consequent simulation and interpretation of their spectra. In the present study, as an example of the applicability of computational chemistry, the structure and spectra of cytosine and uracil nucleic acid bases and two cytosine derivatives are shown. The FTIR and Raman spectra were analysed with the support of ab initio (Hartree-Fock (HF), MP2) and density functional theory (DFT) (B3LYP, PBE, B-P, etc.) calculations using several basis sets and several scaling equations. The calculations predict an easier tautomerization of cytosine than uracil molecule, but the tautomerization is hindered in the 5-bromocytosine molecule. Thus, in the solid state, this molecule only exists in the amino-oxo tautomeric form.

scholarly journals Direct Detection of Conserved Viral Sequences and Other Nucleic Acid Motifs with Solid-State Nanopores

ACS Nano ◽  
2021 ◽  
Author(s):  
Komal Sethi ◽  
Gabrielle P. Dailey ◽  
Osama K. Zahid ◽  
Ethan W. Taylor ◽  
Jan A. Ruzicka ◽  
...  
Keyword(s):  
Solid State ◽  
Nucleic Acid ◽  
Direct Detection ◽  
Viral Sequences

Thermochemistry of aqueous solutions of alkylated nucleic acid bases

1979 ◽  
Vol 10 (3-4) ◽  
pp. 415-421 ◽  
Author(s):  
Anna Zielenkiewicz ◽  
Ewa Plesiewicz ◽  
Kazimierz L. Wierzchowski
Keyword(s):  
Nucleic Acid ◽  
Aqueous Solutions ◽  
Nucleic Acid Bases
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