The 5?-deoxyadenylic acid molecule con formational capacity : Quantum-mechanical investigation using density functional theory (DFT)

Ukrain'skyi Biokhimichnyi Zhurnal

Volumn 83, Issue 4, 2011, Pages 16-28

  Nikolaienko, T Yu ^a   Bulavin, L A ^a   Hovorun, D M ^a,b  

^a TARAS SHEVCHENKO NATIONAL UNIVERSITY OF KYIV   (Ukraine)

^b INSTITUTE OF MOLECULAR BIOLOGY AND GENETICS   (Ukraine)

Author keywords

5 deoxyanenylic acid; Ab initio calculations; Conformational analysis; DNA; Hydrogen bonds; Nucleotide

Indexed keywords

2' DEOXY 5' ADENOSINE MONOPHOSPHATE; 2'-DEOXY-5'-ADENOSINE MONOPHOSPHATE; DEOXYADENOSINE PHOSPHATE; DNA;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; ELECTRON; HYDROGEN BOND; QUANTUM THEORY; RELATIVE DENSITY; THERMODYNAMICS; X RAY DIFFRACTION;

DEOXYADENINE NUCLEOTIDES; DNA; ELECTRONS; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SOFTWARE; SPECIFIC GRAVITY; THERMODYNAMICS; X-RAY DIFFRACTION;

EID: 80955132936     PISSN: 02018470     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (20)

1. Leonardi R., Zhang Y.-M., Rock C. O., Jackowski S. // Progress in Lipid Research. -2005. - 44, Iss. 2-3. - P. 125-153.
2. Shishkin O. V., Gorb L., Zhikol O. A., Leszczynski J. // J. Biomol. Structure &Dynamics. - 2004. - 22, N 2. - P. 227-243.
3. Reddy B. S., Viswamitra M. A. // Acta Cryst. - 1975. - B31. - P. 19-26.
4. Kongsted J., Söderhjelm P., Ryde U. // J. Comput. Aided. Mol. Des. - 2009. - 23. - P. 395-409.
5. Friesner R. A. // Proc. Nat. Acad. Sci. USA. - 2005. - 102, N 19. - P. 6648-6653.
6. Perez A., Luque F. J., Orozco M. // J. Am. Chem. Soc. - 2007. - 129. - P. 14739-14745.
7. MacKerell A. D. Jr., Banavali N. K. // J. Comput. Chem. - 2000. - 21. - P. 105-120.
8. Paton R. S., Goodman J. M. // J. Chem. Inf. Model. - 2009. - 49. - P. 944-955.
9. Frisch M. J., Trucks G. W., Schlegel H. B. et al. Gaussian 03, Revision E.01 / Gaussian, Inc., Wallingford CT, 2004.
10. Bader R. F. W. // Acc. Chem. Res. - 1985. - 18. - P. 9-15.
11. Bader R. F. W. // Chem. Rev. - 1991. - 91. - P. 893-928.
12. Todd A. Keith, AIMAll (Version 08.11.29), 2008 (aim.tkgristmill.com).
13. Espinosa E., Molins E., Lecomte C. // Chemical Physics Letters. - 1998. - 285. - P. 170-173.
14. Tomasi J., Mennucci B., Cammi R. // Chem. Rev. - 2005. - 105. - P. 2999-3093.
15. Kitamura K., Wakahara A., Mizuno H. et al. // J. Amer. Chem. Soc. - 1981. - 103. - P. 3899-3904.
16. Yang L., Pettitt B. M. // J. Phys. Chem. - 1996. - 100. - P. 2564-2566.
17. Perez A., Luque F. J., Orozco M. // J. Am. Chem. Soc. - 2007. - 129. - P. 14739-14745.
18. Perez A., Lankas F., Luque F. J., Orozco M. // Nucleic Acids Research. - 2008. - 36, N 7. -P. 2379-2394.
19. Mackerell A. D. // J. Comput. Chem. - 2004. - 25. - P. 1584-1604.
20. Jensen F. Introduction to computational chemistry. - Wiley, 1999. - P. 217-234.