On the mechanism of the mutagenic action of 5-bromouracil: A DFT study of uracil and 5-bromouracil in a water cluster

Journal of Physical Chemistry A

Volumn 113, Issue 11, 2009, Pages 2233-2235

  Danilov, Victor I ^a   Van Mourik, Tanja ^b   Kurita, Noriyuki ^c   Wakabayashi, Hajime ^c   Tsukamoto, Takayuki ^c   Hovorun, Dmytro M ^a  

^a INSTITUTE OF MOLECULAR BIOLOGY AND GENETICS   (Ukraine)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; CANONICAL FORMS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT STUDIES; EXPLICIT WATERS; GAS-PHASE; MUTAGENIC ACTIONS; TAUTOMERIC FORMS; WATER CLUSTERS; WATER MOLECULES; WATER-WATER INTERACTIONS;

DENSITY FUNCTIONAL THEORY;

5 BROMOURACIL; MUTAGENIC AGENT; URACIL; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; ISOMERISM; SOLUTION AND SOLUBILITY;

BROMOURACIL; GASES; ISOMERISM; MODELS, CHEMICAL; MUTAGENS; SOLUTIONS; URACIL; WATER;

EID: 64349105623     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811007j     Document Type: Article

References (22)

1. Orozco, M.; Hernández, A.; Luque, F. J. J. Phys. Chem. A 1998. 105, 5228.
2. Hanus, M.; KabeiáČM.; NachtigallováD.; Hobza, P. Biochherrustty 2005, 44, 1701.
3. Kurita, N.; Danilov, V. I.; Anisimov, V. M.; Hovorun, D.; Nakatsu, T.; Dedachi, K. J. Mol. Struct. Dyn. 2007, 24, 665.
4. Katritzky, A. R.; Waring, A. J. J. Chem. Soc. 1962, 1540.
5. Danilov, V. I.; van Mourik, T.; Poltev, V. I. Chem. Phys. Lett. 2006, 429, 255.
6. van Mourik, T.; Danilov, V. I.; Gonzales, E.; Deriabina, A.; Poltev, V. I. Chem. Phys. Lett. 2007, 445, 305.
7. Sykes, M. T.; Levitt, M. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 12336.
8. van Mourik, T.; Danilov, V. I.; Kurita, N.; Wakabayashi, H.; Tsukamoto, T, Dailidonis, V. V. In preparation.
9. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087.
10. Lee, J. K.; Barker, J. A.; Abraham, F. F. J. Chem. Phys. 1973, 58, 3166.
11. Mruzik, M. R.; Abraham, F. F.; Schreiber, D. E.; Pound, G. M. J. Chem. Phys. 1976, 64, 481.
12. González-Jiménez, E.; Castro-Valdez, I.; Lóopez-Apresa, E.; Filip-pov, S. V.; Teplukhin, A. V.; Poltev, V. I. J. Mol. Struct.: THEOCHEM 1999, 493, 301.
13. González, E.; Cedẽiio, F. I.; Teplukhin, A. V.; Malenkov, G. G.; Poltev, V. I. Rev. Mex. Fis. 2000, 46, 142.
14. Poltev, V. I.; Deryabina, A. S.; González, E.; Grokhlina, T. I. Biofizika 2002, 47, 996.
15. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chet Th Theoory Coot Trgut 2006, 2, 364.
16. Sousa, S. F.; Fernandes, P. A.; Ramos, M. J. J. Phys. Chem. A 2007, 111, 10439.
17. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3, 289.
18. Leverentz, H. R.; Truhlar, D. G. J. Phys. Chem. A 2008, 112, 6009.
19. van Mourik, T. J. Chem. Theory Comput. 2008, 4, 1610.
20. Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157.
21. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb,