Low-energy electron scattering with the purine bases of DNA/RNA using the R-matrix method

Dora, Amar; Bryjko, Lilianna; van Mourik, Tanja; Tennyson, Jonathan

doi:doi:10.1063/1.3675448

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Theoretical study of photodetachment processes of anionic boron clusters. II. Dynamics

Photodetachment bands of anionic boron clusters, Bn (n = 4,5) are theoretically examined here. The model Hamiltonians developed through extensive ab initio quantum chemistry calculations in Paper I are employed for the required nuclear dynamics study. While the precise location of vibronic lines and progression of vibrational modes within a given electronic band is derived from time-independent quantum mechanical studies, the broadband spectral envelopes and the nonradiative decay rate of electr...

Molecular dynamics simulation study of the water-mediated interaction between zwitterionic and charged surfaces

We calculated the potential of mean force (PMF) for the interaction between a model zwitterionic bilayer and a model charged bilayer. To understand the role of water, we separated the PMF into two components: one due to direct interaction and the other due to water-mediated interaction. In our calculations, we observed that water-mediated interaction is attractive at larger distances and repulsive at shorter. The calculation of the entropic and enthalpic contributions to the solvent-mediated com...

R-matrix calculations on electron collisions with the purine bases found in DNA and RNA (i.e., adenine and guanine) are presented. Resonant anion states of these systems are identified by employing different approximation levels of ab initio theoretical methods, such as the static exchange, the static exchange plus polarization, and the close-coupling methods. The results are compared with other available calculations and experiments. All of these ab initio approximations, which we refer to as a scattering “model,” give four shape resonances of ²A^′′ (π) symmetry within the energy range of 10 eV for both molecules. For adenine, the most sophisticated method, the close-coupling model, gives two very narrow ²A^′ (σ) symmetry Feshbach-type resonances at energies above 5 eV. Quantitative results for the total elastic and electronic excitation cross sections are also presented.

Article Outline

INTRODUCTION
THEORY
CALCULATIONS
1. Target models
2. Scattering models
RESULTS AND DISCUSSION
1. Adenine
2. Guanine
CONCLUSION

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KEYWORDS and PACS

Keywords

ab initio calculations, DNA, molecular biophysics, molecule-electron collisions, resonant states

PACS

87.14.gk

DNA
87.14.gn

RNA

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3675448

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0021-9606 (print)

1089-7690 (online)

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$abstract.society.value is a Member of CrossRef

American Institute of Physics

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