scholarly journals On the Binding Strength Sequence for Nucleic Acid Bases and C60 with Density Functional and Dispersion-Corrected Density Functional Theories: Whether C60 Could Protect Nucleic Acid Bases from Radiation-Induced Damage

2011 ◽  
Vol 115 (8) ◽  
pp. 3220-3228 ◽  
Author(s):  
Wenming Sun ◽  
Yuxiang Bu ◽  
Yixuan Wang
Keyword(s):  
Nucleic Acid ◽  
Density Functional ◽  
Nucleic Acid Bases ◽  
Binding Strength ◽  
Radiation Induced

Molecular and electrostatic properties of the N-methylated nucleic acid bases by density functional theory

1996 ◽  
Vol 204 (2-3) ◽  
pp. 301-311 ◽  
Author(s):  
Gregorz Bakalarski ◽  
Pawel Grochowski ◽  
Józef S. Kwiatkowski ◽  
Bogdan Lesyng ◽  
Jerzy Leszczyński
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Density Functional ◽  
Nucleic Acid Bases ◽  
Functional Theory ◽  
Electrostatic Properties

TDDFT STUDY OF NUCLEOBASE THIOANALOGUES AND OXO-DERIVATIVES EXCITED STATES

2009 ◽  
Vol 08 (01) ◽  
pp. 71-83 ◽  
Author(s):  
VJERAN GOMZI
Keyword(s):  
Nucleic Acid ◽  
Excited States ◽  
Density Functional ◽  
Spectroscopic Properties ◽  
Triplet Excited State ◽  
Energy Localization ◽  
Nucleic Acid Bases ◽  
Functional Theory ◽  
Lower Excitation ◽  
Derivatives Of

Thioanalogues of nucleic-acid bases have been shown to be the place of preferential charge or energy localization when incorporated in the system of respective regular bases. Most evidence of such behavior is based on experiments using γ-ray or other ionizing radiation. Here time dependent density functional theory (TDDFT) has been applied to investigate singlet and triplet excited state spectra of thioanalogues and some oxo-derivatives of nucleic-acid bases and compare the spectra to the calculated spectra of the regular bases as well as to the existing experimental data. It has been shown that thioanalogues have lower excitation singlet and triplet energies than are the respective energies in the regular bases. Energy localization on thioanalogues and their spectroscopic properties are related to the effect of sulfur substitution in such systems.

scholarly journals Physical aspects of the interaction of pyrimidine and purine bases with proteins

2002 ◽  
Vol 16 (3-4) ◽  
pp. 379-385 ◽  
Author(s):  
A. Sulkowska
Keyword(s):  
Protein Structure ◽  
Nucleic Acid ◽  
Protein Conformation ◽  
Effect Of Temperature ◽  
Nucleic Acid Bases ◽  
Pyrimidine Derivatives ◽  
Binding Strength ◽  
Nitrogen Bases ◽  
H Nmr ◽  
Adenine Derivatives

The study of complexation of purine and pyrimidine derivatives with two kind of serum albumin using1H NMR and spectrofluorescence technique are performed in order to obtain model interactions nucleic acid bases–protein.The order of binding strength is as follows: 5mC > 5mU(T) > 3mU > U for pyrimidines and N6mAde > N6Ado > 1mAde > ATP > Ado > Ade for adenine derivatives.The effect of temperature on the hydrophobic interaction between the nitrogen bases and protein has been studied. The destabilization of protein structure causes loss of tertiary structural contacts, indicating that protein conformation is crucial for binding.

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