Density functional theory as a tool for the structure determination of radiation-induced bioradicals

Magnetic Resonance in Chemistry

Volumn 42, Issue SPL.ISS.1, 2004, Pages

  De Proft, F ^a   Pauwels, E ^b   Lahorte, P ^c   Van Speybroeck, V ^b   Waroquier, M ^b   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b GHENT UNIVERSITY   (Belgium)

^c EUROPEAN PATENT OFFICE   (Germany)

Author keywords

Alanine; Bioradicals; Density functional theory; EPR; Fructose; Radiation; Structure

Indexed keywords

AMINO ACIDS; ELECTRON SPIN RESONANCE SPECTROSCOPY; FRUCTOSE; TENSORS;

ALANINE; BIORADICAL; CASE-STUDIES; D-FRUCTOSE; DENSITY-FUNCTIONAL METHODS; DENSITY-FUNCTIONAL-THEORY; PROPERTY; RADIATION-INDUCED; RADIATION-INDUCED RADICAL; STRUCTURE DETERMINATION;

DENSITY FUNCTIONAL THEORY;

ALANINE; FREE RADICAL; FRUCTOSE; STEROID;

ALGORITHM; ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON SPIN RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RADIATION EXPOSURE;

ALANINE; ALGORITHMS; COMPUTATIONAL BIOLOGY; ELECTRON SPIN RESONANCE SPECTROSCOPY; FREE RADICALS; FRUCTOSE; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR CONFORMATION; STEROIDS;

EID: 21644437070     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.1444     Document Type: Review

References (79)

1. McLaughlin WL, Taylor DM (eds). ESR Dosimetry and Applications: Proceedings of the 4th International Symposium, Published in Appl. Radiat. Isoto. 47;1151-1687;1996.
2. Lahorte P, De Proft F, Vanhaelewyn G, Masschaele B, Cauwels P, Callens F, Geerlings P, Mondelaers W. J. Phys. Chem. A 1999;103:6650.
3. Lahorte P, De Proft F, Callens F, Geerlings P, Mondelaers W. J. Phys. Chem. A 1999;103:11 130.
4. Pauwels E, Lahorte P, Vanhaelewyn G, Callens F, De Proft F, Geerlings P, Waroquier M. J. Phys. Chem. A 2002;106:12 340.
5. Vanhaelewyn G, Lahorte P, De Proft F, Mondelaers W, Geerlings P, Callens F. Phys. Chem. Chem. Phys. 2001;3:1729.
6. Improta R, Barone V. Chem. Rev. 2004;104:1231.
7. Gordy W. Theory and Applications of Electron Spin Resonance. Techniques of Chemistry, vol. XV. Wiley: New York, 1980.
8. Atherton NM. Principles of Electron Spin Resonance. Ellis Horwood: Chichester, 1993.
9. Weil JA, Bolton JR, Wertz JE. Electron Paramagnetic Resonance, Elementary Theory and Practical Applications. Wiley: New York, 1994.
10. Atkins PW, Friedman RS. Molecular Quantum Mechanics (3rd edn). Oxford University Press: New York, 1997.
11. Meyer W. J. Chem. Phys. 1969;51:5149.
12. Ellinger Y, Rassat A, Subra R, Berthier G. J. Chem. Phys. 1975;62:1.
13. Ellinger Y, Subra R, Levy B, Millie P, Berthier G. J. Chem. Phys. 1975;62:10.
14. Hilbert A. Rep. Prog. Phys. 1975;38:1217.
15. Sekino H, Bartlett RJ. J. Chem. Phys. 1985;82:4225.
16. Chipman DM. Theor. Chim. Acta 1989;76:73.
17. Engels B, Peyerimhoff SD. Mol. Phys. 1989;67:583.
18. Karna SP, Grein F, Engels B, Peyerimhoff SD. Int. J. Quantum Chem. 1989;36:255.
19. Karna SP, Grein F, Engels B, Peyerimhoff SD. Mol. Phys. 1990;69:549.
20. Carmichael I. J. Phys. Chem. 1991;95:6198.
21. Engels B. Chem. Phys. Lett. 1991;179:398.
22. Feller D, Davidson ER. In Theoretical Models of Chemical Bondings, Part 3, Maksic ZB (ed). Springer: Berlin, 1991;429.
23. Feller D, Glendening ED, McCullough EA, Miller RJ. J. Chem. Phys. 1991;99:2829.
24. Perera SA, Watts JD, Bartlett RJ. J. Chem. Phys. 1994;100:1425.
25. Barone V, Michino C, Faucher H, Subra R, Grand A. Chem. Phys. Lett. 1993;205:324.
26. Eriksson LA, Lunell S, Boyd RJ. J. Am. Chem. Soc. 1993;115:6896.
27. Barone V, Adamo C, Russo N. Chem. Phys. Lett. 1993;212:5.
28. Eriksson LA, Malkin VG, Malkina OL, Salahub DR. J. Chem. Phys. 1994;100:5066.
29. Eriksson LA, Malkin VG, Malkina OL, Salahub DR. Int. J. Quantum Chem. 1994;52:879.
30. Eriksson LA, Wang J, Boyd RJ, Lunell S. J. Phys. Chem. 1994;98:792.
31. Barone V. J. Chem. Phys. 1994;101:6834.
32. Austen MA, Eriksson LA, Boyd RJ. Can. J. Chem. 1994;72:695.
33. Adamo C, Barone V, Fortunelli A. J. Chem. Phys. 1995;102:384.
34. Barone V. In Recent Advances in Density Functional Methods, Part 1, Chong DP (ed). World Scientific: Singapore, 1995;278.
35. Barone V. Theor. Chim. Acta 1995;91:113.
36. Barone V, Adamo C, Grand A, Jolibois F, Brunel Y, Subra R. J. Am. Chem. Soc. 1995;117:12 618.
37. Malkin VG, Malkina OL, Eriksson LA, Salahub DR. In Modern Density Functional Theory, a Tool For Chemistry, Seminario JM, Politzer P (eds). Elsevier: Amsterdam, 1995;274.
38. Martell JM, Eriksson LA, Goddard JD. Acta Chem. Scand. 1995;51:229.
39. Barone V, Subra R. J. Chem. Phys. 1996;104:2630.
40. Batra R, Giese B, Spichty M, Gescheidt G, Houk KN. J. Phys. Chem. 1996;100:18 371.
41. Zuilhof H, Dinnocenzo JP, Reddy AC, Shaik S. J. Phys. Chem. 1996;100:15 774.
42. Gauld JW, Eriksson LA, Radom L. J. Phys. Chem. A 1997;101:1352.
43. Adamo C, Cossi M, Barone V. J. Mol. Struct. (Theochem) 1999;493:145.
44. Knight LB, Kaup JG, Petzold B, Ayyad R, Ghanty TK, Davidson ER. J. Chem. Phys. 1999;110:5658.
45. Munzarova M, Kaupp M. J. Phys. Chem. A 1999;103:9966.
46. Pople JA, Head-Gordon M, Raghavachari K. J. Chem. Phys. 1987;87:5968.
47. Becke AD. J. Chem. Phys. 1993;98:5648.
48. Lee C, Yang W, Parr RG. Phys. Rev. B 1988;37:785.
49. Hehre WJ, Radom L, Schleyer P V R, Pople JA. Ab Initio Molecular Orbital Theory. Wiley: New York, 1986.
50. Kutzelnigg W, Fleisher U, Schindler M. In NMR-Basic Principles and Progress, vol. 23. Springer: Heidelberg, p 165 1999.
51. Koch W, Holthausen MC. A Chemists's Guide to Density Functional Theory (2nd edn). Wiley-VCH: Weinheim, 2001.
52. Iwasaki M, Noda S, Toriyama K. Mol. Phys. 1970;18:201.
53. Kuroda S, Miyagawa I. J. Chem. Phys. 1982;76:3933.
54. Miyagawa I, Itoh K. J. Chem. Phys. 1962;36:2157.
55. Matsuki K, Miyagawa I. J. Chem. Phys. 1982;76:3945.
56. Itoh K, Miyagawa I. J. Mol. Struct. 1988;190:85.
57. Miyagawa I, Gordy W. J. Chem. Phys. 1960;32:255.
58. Morton JR, Horsfield A. J. Chem. Phys. 1961;35:1142.
59. Horsfield A, Morton JR, Whiffen DH. Mol. Phys. 1962;4:425.
60. Horsfield A, Morton JR, Whiffen DH. Mol. Phys. 1962;5:115.
61. Sinclair JW, Hanna MW. J. Phys. Chem. 1967;71:84.
62. Sinclair JW, Hanna MW. J. Chem. Phys. 1969;50:2125.
63. Muto H, Iwasaki I. J. Chem. Phys. 1973;59:4821.
64. Sagstuen E, Hole E, Haugedal S, Nelson W. J. Phys. Chem. A 1997;101:9763.
65. Heydari MZ, Malinen E, Hole EO, Sagstuen E. J. Phys. Chem. A 2002;106:8971.
66. Malinen E, Heydari MZ, Sagstuen E, Hole EO. Radiat. Res. 2003;159:23.
67. Deigen MF, Krivenko VG, Pulatova MK, Ruban MA, Teslenko VV, Kayushin LPS. Biofizika 1973;18:235.
68. Ban FQ, Wetmore SD, Boyd RJ. J. Phys. Chem. A 1999;103:4303.
69. Pauwels E, Van Speybroeck V, Lahorte P, Waroquier M. J. Phys. Chem. A 2001;105:8794.
70. Pauwels E, Van Speybroeck V, Waroquier M. Int. J. Quantum Chem. 2003;91:511.
71. Maseras F, Morokuma K. J. Comput. Chem. 1995;15:1170.
72. Svensson M, Humbel S, Froese R D J, Matsubara T, Sieber S, Morokuma K. J. Phys. Chem. 1996;100:19 357.
73. Humber S, Sieber S, Morokuma K. J. Chem. Phys. 1996;105:1959.
74. Matsubara T, Sieber S, Morokuma K. Int. J. Quantum Chem. 1996;60:1101.
75. Dapprich S, Komaromi I, Byun KS, Morokuma K, Frisch MJ. J. Mol. Struct. (Theochem) 1999;462:1.
76. Petrenko TL. J. Phys. Chem. A 2002;106:149.
77. Szyczewski A, Mobius K. J. Mol. Struct. 1994;318:87.
78. Szyczewski A. Appl. Radiat. Isot. 1996;47:1675.
79. Szyczewski A, Endeward B, Mobius K. Appl. Radiat. Isot. 1998;49:59.