Sep 12 – 17, 2010
CERN
Europe/Zurich timezone
The conference is now over. Thanks to all for their participation. <p> The talks from the various sessions are all online.

First Principles Study of Nuclear Quadrupole Interactions in Single and Double Chain DNA and Solid Nucleobases

Not scheduled
500/1-001 - Main Auditorium (CERN)

500/1-001 - Main Auditorium

CERN

CH - 1211 Geneva 23 Switzerland
72
Show room on map
POSTER Biology, Chemistry, Medicine

Speaker

S. R. Badu (Department of Physics, State University of New York at Albany, Albany, NY 12222, USA.)

Summary

free nucleobases and nucleobases in single strand (sDNA), double strand DNA (dsDNA)
and in solid state. Our first principles investigation was carried out using the Gaussian 2009
set of programs to implement the Hartree-Fock procedure combined with many-body effects
included using many-body perturbation theory. The positions of the atoms were taken from
structural data for DNA systems [1], for solid nucleobases from x-ray data [2-5] and by
geometry optimization based on the total energy for the free nucleobases. As expected for
NQI in general, many-body effects are found to be small. Results will be presented for the
nuclear quadrupole coupling constants (e2qQ) and asymmetry parameters (η) for the
nucleobases in the various systems, and trends in e2qQ and η in the different systems will be
discussed. Our results show that there are substantial changes in the NQI parameters e2qQ and
η, at the positions of the nuclei, on going from free nucleobases to the nucleobases attached to
single strand DNA (sDNA), between the latter and the nucleobases in double strand DNA
(dsDNA) and between free nucleobases and solid nucleobases. Our results for the 17O NQI
parameters in the solid nucleobases agree well with experimental results [6] obtained by the
magic angle spinning nuclear magnetic resonance technique. Comparison with the results of
an earlier theoretical investigation [6] on the solid nucleobases with our theoretical results
will be presented and discussed.
It is hoped that the results of experimental measurements of NQI parameters for 17O
nuclei in these nucleobases for single strand and double strand DNA and for other nuclei (14N
and 2H) will be available in the future to compare with our theoretical predictions.
References
[1] Tjandra N. et al, J. Am. Chem. Soc. 122, 6190 (2000).
[2] McClure R.J. et al, Acta Cryst. B29, 1234 (1973).
[3] Ozeki K. et al, Acta Cryst. B25,1038 (1969).
[4] Kistenmacher Thomas J. and Rossi Miriam, Acta Cryst. B33, 253 (1977).
[5] Thewalt Ulf et al, Acta Cryst. B27, 2358 (1971).
[6] Wu Gang et al, J. Am. Chem. Soc. 124, 1768 (2002).

Primary authors

S. R. Badu (Department of Physics, State University of New York at Albany, Albany, NY 12222, USA.) Prof. T. P. Das (Department of Physics, State University of New York at Albany, Albany, NY 12222, USA.)

Co-authors

Archana Dubey (Departments of Physics, University of Central Florida, Orlando, Florida, USA) H. P. Saha (Departments of Physics, University of Central Florida, Orlando, Florida, USA) Lee Chow (Departments of Physics, University of Central Florida, Orlando, Florida, USA) M. B. Huang (Department of Physics, State University of New York at Albany, Albany, NY 12222, USA.) N. Sahoo (Department of Radiation Physics, UT MD Anderson Cancer Center, Houston, TX 77030, USA) R. H. Scheicher (Department of Physics, Condensed Matter Theory Group, Uppsala University, Uppsala, Sweden) R.H. Pink (Department of Physics, State University of New York at Albany, Albany, NY 12222, USA.)

Presentation materials

There are no materials yet.