Electron attachment to the guanine-cytosine nucleic acid base pair and the effects of monohydration and proton transfer

Journal of Physical Chemistry B

Volumn 116, Issue 19, 2012, Pages 5579-5587

  Gupta, Ashutosh ^a   Jaeger, Heather M ^b   Compaan, Katherine R ^c   Schaefer, Henry F ^c  

^a UDAI PRATAP AUTONOMOUS COLLEGE   (India)

^b UNIVERSITY OF ROCHESTER   (United States)

^c UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NUCLEIC ACIDS; POSITIVE IONS; PROTON TRANSFER;

AB INITIO; ADIABATIC ELECTRON AFFINITY; ANIONIC SURFACES; DENSITY-FUNCTIONAL METHODS; ELECTRON ATTACHMENT; ENERGETIC PROPERTIES; GLOBAL MINIMA; GUANINE CYTOSINES; HYDRATION ENERGIES; LOCAL MINIMUMS; MINOR GROOVES; NEGATIVE CHARGE; NOVEL STRUCTURES; NUCLEIC ACID BASE PAIRS; RADICAL ANIONS; SECOND ORDER PERTURBATION THEORY; SPIN DENSITIES; THREE SYSTEMS; VERTICAL DETACHMENT ENERGIES; WATER MOLECULE;

NEGATIVE IONS;

ANION; CYTOSINE; DNA; GUANINE; PROTON; WATER;

ARTICLE; BASE PAIRING; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; STATIC ELECTRICITY;

ANIONS; BASE PAIRING; CYTOSINE; DNA; ELECTRONS; GUANINE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTONS; STATIC ELECTRICITY; WATER;

EID: 84862059290     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp211608b     Document Type: Article

References (116)

1. Steenken, S.; Jovanovic, S. V. J. Am. Chem. Soc. 1997, 119, 617-618
2. Kumar, A.; Sevilla, M. D. In Radiation Induced Molecular Phenomena in Nucleic Acids: A Comprehensive Theoretical and Experimental Analysis; Shukla, M. K.; Leszczynski, J., Eds.; Springer-Verlag: Berlin, Germany, 2008; Chapter 20, pp 577-617.
3. Cadet, J.; Bellon, S.; Douki, T.; Frelon, S.; Gasparutto, D.; Muller, E.; Pouget, J.-P.; Ravanat, J.-L.; Romieu, A.; Sauvaigo, S. J. Environ. Pathol. Toxicol. Oncol. 2004, 23, 33-43
4. Wallace, S. S. Free Radical Biol. Med. 2002, 33, 1-14
5. Slupphaug, G.; Kavli, B.; Krokan, H. E. Mutat. Res., Fundam. Mol. Mech. Mutagen. 2003, 531, 231-251
6. Sonntag, C. The Chemical Basis of Radiation Biology; Taylor & Francis: Philadelphia, PA, 1987.
7. Michael, B. D.; O'Neill, P. Science 2000, 287, 1603-1604
8. Cadet, J.; Delatour, T.; Douki, T.; Gasparutto, D.; Ravanat, J.-L.; Sauvaigo, S. Mutat. Res., Fundam. Mol. Mech. Mutagen. 1999, 424, 9-21
9. Cobut, V.; Frongillo, Y.; Patau, J. P.; Goulet, T.; Fraser, M.-J.; Jay-Gerin, J.-P. Radiat. Phys. Chem. 1998, 51, 229-243
10. Pimblott, S. M.; LaVerne, J. A. In Radiation Damage in DNA: Structure/Function Relationships at Early Times; Fuciarelli, A. F.; Zimbrick, J. D., Eds.; Battelle Press: Columbus, OH, 1995; pp 3-12.
11. Srdoc, D.; Inokuti, M.; Kracjar-Broni, C. In IAEA CRP Atomic and Molecular Data for Radiotherapy and Radiation Research; Inokuti, M., Ed.; IAEA: Vienna, Austria, 1995.
12. Steenken, S.; Telo, J. P.; Novais, H. M.; Candeias, L. P. J. Am. Chem. Soc. 1992, 114, 4701-4709
13. Becker, D.; Sevilla, M. D. Advances in Radiation Biology; Academic Press: New York, 1993.
14. Kelley, S. O.; Barton, J. K. Science 1999, 283, 375-381
15. Hall, D. B.; Holmlin, R. E.; Barton, J. K. Nature 1996, 382, 731-735
16. Fink, H.-W.; Schönenberger, C. Nature 1999, 398, 407-410
17. Steenken, S. Biol. Chem. 1997, 378, 1292-1297
18. Berlin, Y. A.; Burin, A. L.; Ratner, M. A. J. Am. Chem. Soc. 2001, 123, 260-268
19. Fink, H.-W. Cell. Mol. Life Sci. 2001, 58, 1-3
20. Robertson, N.; McGowan, C. A. Chem. Soc. Rev. 2003, 32, 96-103
21. Boudaïffa, B.; Cloutier, P.; Hunting, D.; Huels, M. A.; Sanche, L. Science 2000, 287, 1658-1660
22. Sanche, L. Eur. Phys. J. D 2005, 35, 367-390
23. Simons, J. Acc. Chem. Res. 2006, 39, 772-779
24. Ray, S. G.; Daube, S. S.; Naaman, R. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 15-19
25. Li, X.; Sevilla, M. D.; Sanche, L. J. Am. Chem. Soc. 2003, 125, 13668-13669
26. Ptasińska, S.; Denifl, S.; Gohlke, S.; Scheier, P.; Illenberger, E.; Märk, T. D. Angew. Chem., Int. Ed. 2006, 45, 1893-1896
27. Gu, J.; Xie, Y.; Schaefer, H. F. J. Am. Chem. Soc. 2006, 128, 1250-1252
28. Gu, J.; Wang, J.; Leszczynski, J. J. Am. Chem. Soc. 2006, 128, 9322-9323
29. Ratner, M. Nature 1999, 397, 480-481
30. Taubes, G. Science 1997, 275, 1420-1421
31. Wetmore, S. D.; Boyd, R. J.; Eriksson, L. A. Chem. Phys. Lett. 2000, 322, 129-135
32. Harańczyk, M.; Gutowski, M. J. Am. Chem. Soc. 2005, 127, 699-706
33. Bachorz, R. A.; Rak, J.; Gutowski, M. Phys. Chem. Chem. Phys. 2005, 7, 2116-2125
34. Harańczyk, M.; Rak, J.; Gutowski, M. J. Chem. Phys. A 2005, 109, 11495-11503
35. Mazurkiewicz, K.; Bachorz, R. A.; Gutowski, M.; Rak, J. J. Phys. Chem. B 2006, 110, 24696-24707
36. Bachorz, R. A.; Klopper, W.; Gutowski, M. J. Chem. Phys. 2007, 126, 085101
37. Harańczyk, M.; Gutowski, M.; Li, X.; Bowen, K. H. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 4804-4807
38. Chen, E. C. M.; Chen, E. S. J. Phys. Chem. B 2000, 104, 7835-7844
39. Desfrançois, C.; Periquet, V.; Bouteiller, Y.; Schermann, J. P. J. Phys. Chem. A 1998, 102, 1274-1278
40. Wesolowski, S. S.; Leininger, M. L.; Pentchev, P. N.; Schaefer, H. F. J. Am. Chem. Soc. 2001, 123, 4023-4028
41. Li, X.; Cai, Z.; Sevilla, M. D. J. Phys. Chem. B 2001, 105, 10115-10123
42. Li, X.; Cai, Z.; Sevilla, M. D. J. Phys. Chem. A 2002, 106, 9345-9351
43. Reynisson, J.; Steenken, S. Phys. Chem. Chem. Phys. 2002, 4, 5353-5358
44. Richardson, N. A.; Wesolowski, S. S.; Schaefer, H. F. J. Am. Chem. Soc. 2002, 124, 10163-10170
45. Richardson, N. A.; Wesolowski, S. S.; Schaefer, H. F. J. Phys. Chem. B 2003, 107, 848-853
46. Kumar, A.; Knapp-Mohammady, M.; Mishra, P. C.; Suhai, S. J. Comput. Chem. 2004, 25, 1047-1059
47. Richardson, N. A.; Gu, J.; Wang, S.; Xie, Y.; Schaefer, H. F. J. Am. Chem. Soc. 2004, 126, 4404-4411
48. Abo-Riziq, A.; Grace, L.; Nir, E.; Kabelac, M.; Hobza, P.; de Vries, M. S. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 20-23
49. Hendricks, J. H.; Lyapustina, S. A.; de Clercq, H. L.; Snodgrass, J. T.; Bowen, K. H. J. Chem. Phys. 1996, 104, 7788-7791
50. Hendricks, J. H.; Lyapustina, S. A.; de Clercq, H. L.; Bowen, K. H. J. Chem. Phys. 1998, 108, 8-11
51. Schiedt, J.; Weinkauf, R.; Neumark, D. M.; Schlag, E. W. Chem. Phys. 1998, 239, 511-524
52. Li, X.; Bowen, K. H.; Haranczyk, M.; Bachorz, R.; Mazurkiewicz, K.; Rak, J.; Gutowski, M. J. Chem. Phys. 2007, 127, 174309
53. Eustis, S.; Wang, D.; Lyapustina, S.; Bowen, K. H. J. Chem. Phys. 2007, 127, 224309
54. Aflatooni, K.; Gallup, G. A.; Burrow, P. D. J. Phys. Chem. A 1998, 102, 6205-6207
55. Desfrançois, C.; Abdoul-Carime, H.; Schermann, J. P. J. Chem. Phys. 1996, 104, 7792
56. Periquet, V.; Moreau, A.; Carles, S.; Schermann, J. P.; Desfrançois, C. J. Electron Spectrosc. Relat. Phenom. 2000, 106, 141-151
57. Hanel, G.; Gstir, B.; Denifl, S.; Scheier, P.; Probst, M.; Farizon, B.; Farizon, M.; Illenberger, E.; Märk, T. D. Phys. Rev. Lett. 2003, 90, 188104
58. Denifl, S.; Ptasinska, S.; Cingel, M.; Matejcik, S.; Scheier, P.; Märk, T. D. Chem. Phys. Lett. 2003, 377, 74-80
59. Abdoul-Carime, H.; Gohlke, S.; Illenberger, E. Phys. Rev. Lett. 2004, 92, 168103
60. Sevilla, M. D.; Becker, D.; Yan, M.; Summerfield, S. R. J. Phys. Chem. 1991, 95, 3409-3415
61. Szyperska, A.; Rak, J.; Leszczynski, J.; Li, X.; Ko, Y. J.; Wang, H.; Bowen, K. H. J. Am. Chem. Soc. 2009, 131, 2663-2669
62. Radisic, D.; Bowen, K. H.; Dabkowska, I.; Storoniak, P.; Rak, J.; Gutowski, M. J. Am. Chem. Soc. 2005, 127, 6443-6450
63. Szyperska, A.; Rak, J.; Leszczynski, J.; Li, X.; Ko, Y. J.; Wang, H.; Bowen, K. H. ChemPhysChem 2010, 11, 880-888
64. Yates, B. F.; Bouma, W. J.; Radom, L. J. Am. Chem. Soc. 1984, 106, 5805-5808
65. Yates, B. F.; Bouma, W. J.; Radom, L. Tetrahedron 1986, 42, 6225-6234
66. Löwdin, P.-O. Rev. Mod. Phys. 1963, 35, 724-732
67. Löwdin, P.-O. Adv. Quantum Chem. 1966, 2, 213-360
68. Wagenknecht, H.-A. Angew. Chem., Int. Ed. 2003, 42, 2454-2460
69. Ito, T.; Rokita, S. E. Angew. Chem., Int. Ed. 2004, 43, 1839-1842
70. Ghosh, A. K.; Schuster, G. B. J. Am. Chem. Soc. 2006, 128, 4172-4173
71. Dabkowska, I.; Rak, J.; Gutowski, M. Eur. Phys. J. D 2005, 35, 429-435
72. Gu, J.; Wang, J.; Rak, J.; Leszczynski, J. Angew. Chem., Int. Ed. 2007, 46, 3479-3481
73. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 2004, 6, 2763-2771
74. Sobolewski, A. L.; Domcke, W.; Hättig, C. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 17903-17906
75. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Phys. Chem. A 2006, 110, 9031-9038
76. Schwalb, N. K.; Temps, F. J. Am. Chem. Soc. 2007, 129, 9272-9273
77. Kumar, A.; Sevilla, M. D. Chem. Rev. 2010, 110, 7002-7023
78. Kumar, A.; Sevilla, M. D. J. Phys. Chem. B 2009, 113, 11359-11361
79. Rejnek, J.; Hanus, M.; Kabelàč, M.; Ryjàček, F.; Hobza, P. Phys. Chem. Chem. Phys. 2005, 7, 2006-2017
80. Makarov, V.; Pettitt, B. M.; Feig, M. Acc. Chem. Res. 2002, 35, 376-384
81. Barciszewski, J.; Jurczak, J.; Porowski, S.; Specht, T.; Erdmann, V. A. Eur. J. Biochem. 1999, 260, 293-307
82. Auffinger, P.; Westhof, E. J. Mol. Biol. 2000, 300, 1113-1131
83. Orozoco, M.; Luque, F. J. Biopolymers 1993, 33, 1851-1869
84. Colson, A. O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 13852-13859
85. Sevilla, M. D.; Besler, B.; Colson, A. O. J. Phys. Chem. 1994, 98, 2215
86. Bao, X.; Sun, H.; Wong, N.-B.; Gu, J. J. Phys. Chem. B 2006, 110, 5865-5874
87. Bao, X.; Liang, G.; Wong, N.-B.; Gu, J. J. Phys. Chem. A 2007, 111, 666-672
88. Kumar, A.; Sevilla, M. D.; Suhai, S. J. Phys. Chem. B 2008, 112, 5189-5198
89. Nugent, M. L.; Adamowicz, L. Mol. Phys. 2005, 103, 1467-1472
90. Kim, S.; Schaefer, H. F. J. Chem. Phys. 2007, 126, 064301
91. Kim, S.; Schaefer, H. F. J. Chem. Phys. 2010, 133, 144305
92. Chen, H.-Y.; Kao, C.-L.; Hsu, S. C. N. J. Am. Chem. Soc. 2009, 131, 15930-15938
93. Chen, H.-Y.; Hsu, S. C. N.; Kao, C.-L. Phys. Chem. Chem. Phys. 2010, 12, 1253-1263
94. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
95. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
96. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293-1302
97. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823-2833
98. Lee, T. J.; Schaefer, H. F. J. Chem. Phys. 1985, 83, 1784-1794
99. Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F.; Nandi, S.; Ellison, G. B. Chem. Rev. 2002, 102, 231-282
100. Jaeger, H. M.; Schaefer, H. F. J. Phys. Chem. B 2009, 113, 8142-8148
101. Kim, N. J.; Kim, Y. S.; Jeong, G.; Ahn, T. K.; Kim, S. K. Int. J. Mass. Spectrom. 2002, 219, 11-21
102. Jayatilaka, D.; Lee, T. J. Chem. Phys. Lett. 1992, 199, 211-219
103. Lee, T. J.; Jayatilaka, D. Chem. Phys. Lett. 1993, 201, 1-10
104. Jayatilaka, D.; Lee, T. J. J. Chem. Phys. 1993, 98, 9734-9747
105. Lee, T. J.; Rendell, A. P.; Dyall, K. G.; Jayatilaka, D. J. Chem. Phys. 1994, 100, 7400-7409
106. Wheeler, S. E.; Allen, W. D.; Schaefer, H. F. J. Chem. Phys. 2008, 128, 0741070
107. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023
108. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
109. Kawahara, S.-I.; Uchimaru, T. Phys. Chem. Chem. Phys. 2000, 2, 2869-2872
110. Riley, K. E.; Hobza, P. J. Phys. Chem. A 2007, 111, 8257-8263
111. Reed, A. E.; Weinhold, F. A.; Curtiss, L. A.; Pochatko, D. J. J. Chem. Phys. 1986, 84, 5687-5705
112. Reed, A. E.; Weinhold, F. A. J. Chem. Phys. 1983, 78, 4066-4073
113. Foster, J. P.; Weinhold, F. A. J. Am. Chem. Soc. 1980, 102, 7211-7218
114. Reed, A. E.; Weinstock, R. B.; Weinhold, F. A. J. Chem. Phys. 1985, 83, 735-746
115. Weinhold, F. A. In Encyclopedia of Computational Chemistry; von Ragué Schleyer, P.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R., Eds.; John Wiley and Sons, Ltd.: New York, 1998; Vol. 3, pp 1792-1811.
116. Shao, Y. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191