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BP: Fachverband Biologische Physik

BP 24: Posters: DNA/RNA and Related Enzymes

BP 24.6: Poster

Donnerstag, 29. März 2012, 17:30–19:30, Poster A

Ab Initio Study of The Electric Hyperfine Interactions: DNA Bases With Metal Cations (Cd and In). — •Philippe Alexandre Divina Petersen, Marcos Brown Gonçalves, and Helena Maria Petrilli — Instituto de Física, DFMT, Universidade de São Paulo, São Paulo, SP, Brazil

The hyperfine interactions provide information around the probe atom. This information is given in nanometer scale and through interactions between the nuclear quadrupole moment of the atom and the charges in its surroundings. Nuclear quadrupole coupling constants (vQ) in molecules depends on the nuclear quadrupole moment and the Electric Field Gradient (EFG) at the nucleus. Thus, the theoretical analysis of EFG is interesting because it can help both interpreting experimental results and estimate the adequacy of structural models. Metal cations bound to DNA bases can change many aspects of the base pairing [1]. They also facilitate or difficult the breakdown of this bases, depending on the location where the Cd and In are linked to DNA. The methodology used for the electronic structure calculations is based on the Kohn-Sham [2] scheme of the Density-Functional Theory (DFT). The computational code used is the Projector Augmented-Wave Method [3] combined with the Car-Parrinello [4] scheme(CP-PAW).

[1] J. V. Burda, J. Sponer, J. Leszczynski, P. Hobza,J.Phys. Chem.B., 101, 9670 (1997). [2] W. Kohn, L. J. Sham, Phys. Rev. B., 140,1133 (1965). [3] P. E. Blöchl, Phys. Rev. B., 50, 17953 (1994). [4] R. Car e M. Parrinello, Phys. Rev. Lett. 55, 2493 (1985). [5] A. S. Silva,A. W. Carbonari (Private Communication).