Intermolecular interactions in photodamaged DNA from density functional theory symmetry-adapted perturbation theory

ChemPhysChem

Volumn 12, Issue 7, 2011, Pages 1251-1254

  Sadeghian, Keyarash ^a   Bocola, Marco ^a   Schütz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

computational chemistry; DNA damage; hydrogen bonds; nucleobases; photochemistry

Indexed keywords

AROMATIC COMPOUNDS; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DIMERS; DNA; HYDROGEN BONDS; PERTURBATION TECHNIQUES; PHOTOCHEMICAL REACTIONS;

BASE PAIR INTERACTIONS; CYCLOBUTANE PYRIMIDINE DIMERS; DNA DAMAGES; DNA DOUBLE STRANDS; INTERMOLECULAR INTERACTIONS; NUCLEOBASES; SYMMETRY ADAPTED PERTURBATION THEORY; WATSON-CRICK BASE PAIRS;

DENSITY FUNCTIONAL THEORY;

EID: 79955672043     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100160     Document Type: Article

References (27)

1. D. L. Mitchell, R. S. Nairn, Photochem. Photobiol. 1989, 49, 805-809.
2. J. S. Taylor, Acc. Chem. Res. 1994, 27, 76-82.
3. D. E. Brash, J. A. Rudolph, J. A. Simon, A. Lin, G. J. McKenna, H. P. Baden, A. J. Halperin, J. Ponten, Proc. Natl. Acad. Sci. USA 1991, 88, 10124.
4. A. A. Vink, L. Roza, J. Photochem. Photobiol. B 2001, 65, 101-104.
5. A. Sancar, Chem. Rev. 2003, 103, 2203-2207.
6. S. Weber, Biochim. Biophys. Acta 2005, 1707, 1-23.
7. L. O. Essen, T. Klar, Cell. Mol. Life Sci. 2006, 63, 1266-1267.
8. H. Park, K. Zhang, Y. Ren, S. Nadji, N. Sinha, J. S. Taylor, C. Kang, Proc. Natl. Acad. Sci. USA 2002, 99, 15965-70.
9. T. I. Spector, T. E. Cheatham, P. A. Kollman, J. Am. Chem. Soc. 1997, 119, 7095-7104.
10. K. Miaskiewicz, J. Miller, M. Cooney, R. Osman, J. Am. Chem. Soc. 1996, 118, 9156-9163.
11. L. L. O'Neil, A. Grossfield, O. Wiest, J. Phys. Chem. B 2007, 111, 11843-11849.
12. L. L. O'Neil, O. Wiest, J. Phys. Chem. B 2008, 112, 4113-4122.
13. U. D. Priyakumar, A. D. MacKerell Jr., Chem. Rev 2006, 106, 489-505.
14. A. J. Misquitta, K. Szalewicz, Chem. Phys. Lett. 2002, 357, 301.
15. A. J. Misquitta, R. Podeszwa, B. Jeziorski, K. Szalewicz, J. Chem. Phys. 2005, 123, 214103.
16. G. Jansen, A. Hesselmann, J. Phys. Chem. A 2001, 105, 11156.
17. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 357, 464.
18. A. Hesselmann, G. Jansen, Chem. Phys. Lett. 2002, 362, 319.
19. A. Hesselmann, G. Jansen, M. Schütz, J. Chem. Phys. 2005, 122, 014103.
20. H.-J. Werner et al., MOLPRO, version 2010.2, a package of ab initio programs, 2010, see http://www.molpro.net.
21. A. Hesselmann, G. Jansen, M. Schütz, J. Am. Chem. Soc. 2006, 128, 11730-1.
22. A. Fiethen, G. Jansen, A. Hesselmann, M. Schütz, J Am Chem. Soc. 2008, 130, 1802-1803.
23. H. M. Senn, W. Thiel, in Atomistic Approaches in Modern Biology: QM/MM Methods for Biological Systems (Ed.:, M. Reiher,), Springer, Berlin, 2007, pp. 173-290.
24. R. A. Kendall, T. H. Dunning Jr., R. H. Harrison, J. Chem. Phys. 1992, 96, 6796.
25. F. Weigend, Phys. Chem. Chem. Phys. 2002, 4, 4285.
26. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143.
27. R. Sedlák, Jurecka, P. Hobza, J. Chem. Phys. 2007, 127, 075104.