Importance of tensor asymmetry for the analysis of2H NMR spectra from deuterated aromatic rings

Journal of the American Chemical Society

Volumn 127, Issue 49, 2005, Pages 17488-17493

  Pulay, Peter ^a   Scherer, Erin M ^a   Van Der Wel, Patrick C A ^a   Koeppe II, Roger E ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC FIELDS; LIPIDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PARAMETER ESTIMATION; TENSORS;

AB INITIO CALCULATIONS; TENSOR ASYMMETRY;

AROMATIC COMPOUNDS;

AROMATIC COMPOUND; CARBON; DEUTERIUM; GRAMICIDIN A; INDOLE DERIVATIVE; LIPID; PEPTIDE; SKATOLE; TRYPTOPHAN;

AB INITIO CALCULATION; ARTICLE; ELECTRIC FIELD; HYDRATION; MATHEMATICAL COMPUTING; MEMBRANE MODEL; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE;

DEUTERIUM; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; SKATOLE;

EID: 29044433275     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja054935x     Document Type: Article

References (39)

1. Koeppe, R. E., II.; Sun, H.; van der Wel, P. C. A.; Scherer, E. M.; Pulay, P.; Greathouse, D. V. J. Am. Chem. Soc. 2003, 125, 12268-12276.
2. Abbreviations: DMPC, dimyristoylphosphatidylcholine: gA gramicidin A.
3. Cornell, B. A.; Separovic, F.; Baldassi, A. J.; Smith, R. Biophys. J. 1988, 53, 67-76.
4. Lee, K. C.; Huo, S.; Cross, T. A. Biochemistry 1995, 34, 857-867.
5. Opella, S. J. Biol. Magn. Reson. 1990, 9, 177-197.
6. Gall, C. M.; DiVerdi, J. A.; Opella, S. J. J. Am. Chem. Soc. 1981, 103, 5039-5043.
7. Kinsey, R.; Kintanar, A.; Oldfield, E. J. Biol. Chem. 1981, 256, 9028-9036.
8. Hiyama, Y.; Silverton, J. V.; Torchia, D. A.; Gerig, J. T.; Hammond, S. J. J. Am. Chem. Soc. 1986, 108, 2715-2723.
9. Rice, D. M.; Meinwald, Y. C.; Scheraga, H. A.; Griffin, R. G. J. Am. Chem. Soc. 1987, 109, 1636-1640.
10. O'Connell, A. M.; Koeppe, R. E., II.; Andersen, O. S. Science 1990, 250, 1256-1259.
11. Killian, J. A.; Salemink, I.; De Planque, M. R.; Lindblom, G.; Koeppe, R. E., II.; Greathouse, D. V. Biochemistry 1996, 35, 1037-1045.
12. Separovic, F.; Ashida, J.; Woolf, T.; Smith, R.; Terao, T. Chem. Phys. Lett. 1999, 303, 493-498.
13. Hu, W.; Lazo, N. D.; Cross, T. A. Biochemistry 1995, 34, 14138-14146.
14. PQS, version 3.1; Parallel Quantum Solutions: 2013 Green Acres Road, Fayetteville, Arkansas 72703, www.pqs-chem.com.
15. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
16. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
17. Jensen, F. Introduction to computational chemistry; Wiley: Chichester, 1999.
18. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806.
19. Greathouse, D. V.; Koeppe, R. E., II.; Providence, L. L.; Shobana, S.; Andersen, O. S. Methods Enzymol. 1999, 294, 525-550.
20. Koeppe, R. E., II; Killian, J. A.; Greathouse, D. V. Biophys. J. 1994, 66, 14-24.
21. Seelig, J. Q. Rev. Biophys 1977, 10, 353-418.
22. Prosser, R. S.; Davis, J. H.; Dahlquist, F. W.; Lindorfer, M. A. Biochemistry 1991, 30, 4687-4696.
23. Separovic, F.; Pax, R.; Cornell, B. Mol. Phys. 1993, 78, 357-369.
24. Killian, J. A.; Taylor, M. J.; Koeppe, R. E., II. Biochemistry 1992, 31, 11283-11290.
25. Hing, A. W.; Adams, S. P.; Silbert, D. F.; Norberg, R. E. Biochemistry 1990, 29, 4156-4166.
26. Hing, A. W.; Adams, S. P.; Silbert, D. F.; Norberg, R. E. Biochemistry 1990, 29, 4144-4156.
27. Persson, S.; Killian, J. A.; Lindblom, G. Biophys. J. 1998, 75, 1365-1371.
28. Cotten, M.; Tian, C.; Busath, D. D.; Shirts, R. B.; Cross, T. A. Biochemistry 1999, 38, 9185-9197.
29. Pyykkö. P. Z. Naturforsch 1992, 47A, 189-194.
30. Gerber, S.; Huber, H. J. Mol. Spectrosc. 1989, 134, 168-175.
31. Bailey, W. J. Mol. Spectrosc. 1998, 190, 318-323.
32. Salom, D.; Pérez-Payá, E.; Pascal, J.; Abad, C. Biochemistry 1998, 37, 14279-14291.
33. Mobashery, N.; Nielsen, C.; Andersen, O. S. FEBS Lett. 1997, 412, 15-20.
34. Andersen, O. S.; Apell, H.-J.; Bamberg, E.; Busath, D. D.; Koeppe, R. E., II; Sigworth, F. J.; Szabo, G.; Urry, D. W.; Woolley, A. Nat. Struct. Biol. 1999, 6, 609.
35. Koeppe, R. E., II; Killian, J. A.; Vogt, T. C. B.; De Kruijff, B.; Taylor, M. J.; Mattice, G. L.; Greathouse, D. V. Biochemistry 1995, 34, 9299-9306.
36. Allen, T. W.; Andersen, O. S.; Roux, B. J. Am. Chem. Soc. 2003, 125, 9868-9877.
37. Jans-Bürli, S.; Oldani, M.; Bauder, A. Mol. Phys. 1989, 68, 1111-1123.
38. Bürgi, H.-B.; Capelli, S. C.; Goeta, A. E.; Howard, J. A. K.; Spackman, M. A.; Yufit, D. S. Chem.-Eur. J. 2002, 8, 3512-3521.
39. Pyykkö. P.; Lähteenmäki, U. Ann. University Turku A 1966, 93, 2-7.