Structural fluctuations and excitation transfer between adenine and 2-aminopurine in single-stranded deoxytrinucleotides

Article Abstract:

Time-resolved anisotropy studies and molecular dynamics simulations that provide a detailed characterization of the structural dynamics of DNA trinucleotides (super 5')dTp2APpA(super 3') and (super 5')dAp2APpA(super 3') are presented. Application of the MD-TDC method to these systems shows that structural fluctuations significantly modulate the coupling between 2AP and its neighbors and that these systems exist in solution largely as stacked structures with a high degree of conformational flexibility.

Anisotropy, Conformational analysis

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Homopairing possibilities of the DNA base adenine

Article Abstract:

A complete analysis of all possible planar-orientated adenine homopairs, using an ab initio density functional theory (DFT) method, is provided. More stable pairs are associated with strong hydrogen bonds formed between the monomers, while two or one relatively weak bonds characterize the least stable pairs.

Usage, Density functionals, Density functional theory, Chemical properties

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Molecular structure and hydrogen bonding in polyhydrated complexes of adenine: a DFT study

Article Abstract:

Interaction of adenine with water can cause significant deformation of nucleobase geometry. The saturation of water binding sites within nucleobase creates possibilities for nonstandard hydrogen bonds to be formed.

Water chemistry

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