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On the Role of Electrostatic Interactions in Stabilization of Oxidized Nucleic Acid Base Complexes

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On the Role of Electrostatic Interactions in Stabilization of Oxidized Nucleic Acid Base Complexes
Zalesny, R.
Czynikowska, Z.
Παπαδόπουλος, Μάνθος Γ.
Simos, TE (EN)
Maroulis, G (EN)
Ανακοίνωση σε συνέδριο
2009
MELVILLE
In this study we analyze, using ab initio methods, the nature of intermolecular interactions in adenine cytosine complexes in conformations that mimick those appearing in B DNA. In particular, we focus on the changes of the electrostatic component upon modification of the adenine by the hydroxyl radical. We have found significant variations of first order electrostatic interactions, ranging from -6 kcal/mol to +2 kcal/mol, for various structures of oxidized complexes. None the less, the dispersion energy is the largest in magnitude as far as the stabilization contributions are concerned.
Φυσική (EL)
Physics (EN)
Physics, Multidisciplinary
oxidative damages
intermolecular interactions
nucleic acid base complexes
Physics, Applied
English
Springer New York LLC
International Conference on Computational Methods in Science and Engineering, Hersonissos, GREECE, Computational Methods in Science and Engineering, Vol 2: Advances in Computational Science, 2008-09-25 - 2008-09-30
© AMER INST PHYSICS
© AMER INST PHYSICS (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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