Relationships between [super 31]P chemical shift tensors and conformation of nucleic acid backbone: A DFT study

Article Abstract:

The conformational dependence of [super 31]P chemical shift tensors in B-DNA is analyzed by using the density functional theory (DFT) and the gg and gt conformation of backbone phosphate groups is also examined. It is found that qualitative patterns in isotropic [super 31]P chemical shifts and all the main parts of the [super 31]P chemical shift anisotropy (CSA) tensors do not change upon model truncation and also the outcomes are consistent with empirical predictions of relative gg and gt isotropic chemical shifts for solvent models.

Anisotropy, Solvation, Mechanical properties, Structure

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Is hairpin formation in single-stranded polynucleotide diffusion-controlled?

Article Abstract:

The effect of solvent viscosity (eta) on hairpin dynamics is investigated using laser temperature-jump techniques to address the origin of the slow kinetics and to determine whether hairpin dynamics are diffusion-controlled. The observed viscosity dependence indicates that diffusion of the polynucleotide chain through the solvent plays a role in the rate-determining step for hairpin formation.

Diffusion processes, Structural dynamics

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Microsolvation effect, hydrogen-bonding pattern, and electron affinity of the uracil-water complexes U-(H(sub 2)O)(sub n) (n = 1, 2, 3)

Article Abstract:

Zeegers-Huyskens' group investigated the influences of microsolvation on the tautomers of uracil with density functional theory approach. The positive adiabatic electron affinity and vertical detachment energy values for the uracil-water complexes suggest that these hydrated uracil anions are stable.

Science & research, Research, Usage, Water, Hydrogen bonding, Hydrogen bonds, Atomic properties

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