Investigation of chemical shift and structure relationships in nucleic acids using NMR and density functional theory methods

Journal of Physical Chemistry B

Volumn 104, Issue 23, 2000, Pages 5641-5650

  Xu, Xiao Ping ^a   Au Yeung, Steve C F ^a  

^a CHINESE UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CARBON; MOLECULAR STRUCTURE; NITROGEN; NUCLEAR MAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SUGARS;

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY;

NUCLEIC ACIDS;

EID: 20644467762     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0007538     Document Type: Article

References (49)

1. Santos, R. A.; Tang, P.; Harbison, G. S. Biochemistry 1989, 28, 9372.
2. Borer, P. N.; LaPlante, S. R.; Zanatta, N.; Levy, G. C. Nucleic Acids Res. 1988, 16, 2323.
3. Gaffney, B. L.; Kung, P.-P.; Wang, C.; Jones, R. A. J. Am. Chem. Soc. 1995, 117, 12281.
4. (b) Gaffney, B. L.; Goswami, B.; Jones, R. A. J. Am. Chem. Soc. 1993,115, 12607.
5. Goswami, B.; Gaffney, B. L.; Jones, R. A. J. Am. Chem. Soc. 1993, 115, 3832.
6. Gaffney, B. L.; Wang, C.; Jones, R. A. J. Am. Chem. Soc. 1993, 115, 8742.
7. Gao, X.; Jones, R. A. J. Am. Chem. Soc. 1987, 709, 3169.
8. Rhee, Y.; Wang, C.; Gaffney, B. L.; Jones, R. A. J. Am. Chem. Soc. 1993, 115, 8742.
9. (b) Mukundan, S., Jr.; Xu, Y.; Zon, G.; Marzilli, L. G. J. Am. Chem. Soc. 1991, 113, 3021.
10. Giessner-Prettre, C. J. Biomol. Struct. Dyn. 1985, 3, 145.
11. Giessner-Prettre, C.; Pullman, B. Q. Rev. Biophys. 1987, 20, 113.
12. de Dios, A. C.; Pearson, J. G.; Oldfield, E. Science 1993,260, 1491.
13. Le, H.; Pearson, A. C.; de Dios, A. C.; Oldfield, E. J. Am. Chem. Soc. 1995, 777, 3800.
14. Xu, X. P.; Chiu, W. L. A. K.; Au-Yeung, S. C. F. J. Am. Chem. Soc. 1998, 720, 4230.
15. Dejaegere, A. P.; Case, D. A. /. Phys. Chem. 1998, 702, 5280.
16. Facelli, Julio C. J. Biomol. Struct. Dyn. 1998, 16, 619.
17. Chose, R.; Marino, J. P.; Wiberg, K. B.; Prestegard, J. H. J. Am. Chem. Soc. 1994, 776, 8827.
18. 11
19. SYBYL, version 6.2, Tripos Inc., Missouri, U.S.A. 1995.
20. Gelbin, A.; Schneider, B.; Clowney, L.; Hsieh, S.-H.; Oison, W. K.; Berman, H. M. J. Am. Chem. Soc. 1996, 118, 519.
21. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
22. (b) Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988,37,785.
23. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 757, 200.
24. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 93, 2537.
25. Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 7/2, 8251.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres; J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C. and Pople, J. A. Gaussian 94, version B.2, Gaussian, Inc.: Pittsburgh, PA, 1995.
27. From "Table of TMS Absolute Shielding Values" (http:Avww.Gaussian.com/errata.htm).
28. Jameson, C. J.; Jameson, A. K.; Oppusunggu, D.; Willie, S.; Burrell, M.; Mason, J. J. Chem. Phys. 1981, 74,81-88.
29. (b) Salzmann, R.; Wojdelski, M.; McMahon, M.; Havlin, R. H.; Oldfield, E. J. Am. Chem. Soc. 1998, 720, 1349.
30. Thymidine with the experimental geometry. A 2.36 ppm calibration was made according to the difference between the experimental (87.17 ppm) and the calculated value (84.81 ppm) at χ = -139.4°.
31. Greene, K. L.; Wang, Y.; Live, D. J. Biomol. NMR 1995, 5, 333.
32. Varani, G.; Tinoco, I., Jr. J. Am. Chem. Soc. 1991, 113, 9349.
33. LaPlante, S. R.; Zanatta, N.; Hakkinen, A.; Wang, A. H.-J.; Borer, P. N. Biochemistry 1994, 33, 2430.
34. de Dios, A. C.; Pearson, J. G.; Oldfield, E. J. Am. Chem. Soc. 1993, 115, 9768.
35. Varani, G. Anmi. Rev. Biophys. Biomol. Struct. 1995, 34, 14416.
36. Varani, G.; Cheong, C; Tinoco, I., Jr. Biochemistry 1991,30,3280.
37. Gubser, C. C.; Varani, G. Biochemistry 1996, 35, 2253.
38. Jiang, F.; Ajay Kumar, R.; Jones, R. A.; Patel, D. J. Nature 1996, 382, 183.
39. Jiang, F.; Fiala, R.; Live, D.; Kumar, R. A.; Patel, D. J. Biochemistry 1996, 35, 13250.
40. Blackburn, E. H. Nature 1991, 350, 569.
41. Wang, Y.; deblos Santos C.; Patel, D. J. J. Mol. Biol. 1991, 222, 819.
42. Krause, M.; Hirsh, D. Cell 1987,49,753.
43. (b) Huang, X.-Y.; Hirsh, D. Genetic Engineering; Setlow, J. K., Ed.; Plenum Press: New York, 1992, vol. 14, p 211.
44. Nilsen, T. W. Anna. Rev. Microbiol. 1993, 47, 413.
45. Greenbaum, N. L.; Radhakrishnan, I.; Hirsh, D.; Patel, D. J. J. AM. Biol. 1995, 252, 314.
46. James, T. L.; James, J. L.; Lapidot, A. J. Am. diem. Soc. 1981, 103, 6748.
47. Griffey, R. H.; Poulter, C. D. Tetrahedron Lett. 1983, 24, 4067.
48. Poulter, C. D.; Livingston, C. L. Tetrahedron Lett. 1979, 755.
49. Griffey, R. H.; Poulter, C. D. J. Am. Chem. Soc. 1983, 705, 143.