Guanine in water solution: Comprehensive study of hydration cage versus continuum solvation model

International Journal of Quantum Chemistry

Volumn 110, Issue 15, 2010, Pages 3027-3039

  Shukla, Manoj K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

CIS; Excited state; Guanine; Hydration; PCM model; TD DFT

Indexed keywords

AQUEOUS ENVIRONMENT; BASIS SETS; BULK WATER; CIS; COMPREHENSIVE STUDIES; COMPUTATIONAL INVESTIGATION; CONTINUUM SOLVATION MODELS; DEOXYRIBONUCLEIC ACIDS; EXCITED-STATE DYNAMICS; EXCITED-STATE GEOMETRIES; GROUND STATE GEOMETRY; GUANINE; HARTREE-FOCK; OPTIMIZED GEOMETRIES; PCM MODEL; SINGLET TRANSITIONS; TD-DFT; TIME-DEPENDENT DFT; WATER MOLECULE; WATER SOLUTIONS;

DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDRATES; HYDRATION; MOLECULES; OPTIMIZATION; ORGANIC ACIDS; POSITIVE IONS; SOLVATION;

EXCITED STATES;

EID: 77958109591     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22873     Document Type: Conference Paper

References (72)

1. Pieters, C. M.; Goswami, J. N.; Clark, R. N.; Annadurai, M.; Boardman, J.; Buratti, B.; Combe, J.-P.; Dyar, M. D.; Green, R.; Head, J. W.; Hibbitts, C.; Hicks, M.; Isaacson, P.; Klima, R.; Kramer, G.; Kumar, S.; Livo, E.; Lundeen, S.; Malaret, E.; McCord, T.; Mustard, J.; Nettles, J.; Petro, N.; Runyon, C.; Staid, M.; Sunshine, J.; Taylor, L. A.; Tompkins, S.; Varanasi, P. Science 2009, 326, 568
2. Sunshine, J. M.; Farnham, T. L.; Feaga, L. M.; Groussin, O.; Merlin, F.; Milliken, R. E.; A'Hearn, M. F. Science 2009, 326, 565
3. Clark, R. N. Science 2009, 326, 562
4. Stryer, L. Biochemistry, 3rd Ed; Freeman: New York, 1988
5. Saenger, W. Principles of Nucleic Structures; Springer- Verlag: New York, 1984
6. Schneider, B.; Berman, H. M. Biophys J 1995, 69, 2661
7. Franklin, R. E.; Gosling, R. G. Acta Cryst 1953, 6, 673
8. Poltev, V. I.; Teplukhin, A. V.; Malenkov, G. G. Int J Quant Chem 1992, 42, 1499
9. Brandes, R.; Rupprecht, A.; Kearns, D. R. J Biophys 1989, 56, 683
10. DiVerdi, J. A.; Opella, S. J. J Mol Biol 1981, 149, 307
11. Shindo, H.; Hiyama, Y.; Roy, S.; Cohen, J. S.; Torchia, D. A Bull Chem Soc Jpn 1987, 60, 1631
12. Gorb, L.; Leszczynski, L. J Am Chem Soc 1998, 120, 5024
13. Shukla, M. K.; Leszczynski, J. J Phys Chem A 2000, 104, 3021
14. Shukla, M. K.; Leszczynski, J. J Phys Chem A 2005, 109, 7775
15. Shishkin, O. V.; Gorb, L.; Leszczynski, J. J Phys Chem B 2000, 104, 5357
16. Sukhanov, O. S.; Shishkin, O. V.; Gorb, L.; Podolyan, Y.; Leszczynski, J. J Phys Chem B 2003, 107, 2846
17. Trygubenko, S. A.; Bogdan, T. V.; Rueda, M.; Orozco, M.; Luque, F. J.; Sponer, J.; Slavicek, P.; Hobza, P. Phys Chem Chem Phys 2002, 4, 4192
18. Hanus, M.; Ryjacek, F.; Kabelac, M.; Kubar, T.; Bogdan, T V.; Trygubenko, S. A.; Hobza, P. J Am Chem Soc 2003, 125, 7678
19. Kabelac, M.; Hobza, P. Chem-Eur J 2001, 7, 2067
20. Kabelac, M.; Ryjacek, F.; Hobza, P. Phys Chem Chem Phys 2000, 2, 4906
21. Sivanesan, D.; Sumathi, I.; Welsh, W. J. Chem Phys Lett 2003, 367, 351
22. Schneider, B.; Cohen, D.; Berman, H. M. Biopolymers 1992, 32, 725
23. Shukla, M. K.; Mishra, P. C. Chem Phys 1999, 240, 319
24. Shukla, M. K.; Mishra, S. K.; Kumar, A.; Mishra, P. C. J Comput Chem 2000, 21, 826
25. Mishra, S. K.; Shukla, M. K.; Mishra, P. C. Spectrochim Acta A 2000, 56, 1355
26. Shukla, M. K.; Leszczynski, J. Chem Phys Lett 2005, 414, 92
27. Shukla, M. K.; Leszczynski, J. J Biomol Struct Dynam 2007, 25, 93
28. Shukla, M. K.; Kuramshina, G. M.; Leszczynski, J. Chem Phys Lett 2007, 447, 330
29. Mennucci, B.; Toniolo, A.; Tomasi, J. J Phys Chem A 2001, 105, 7126
30. Mennucci, B.; Toniolo, A.; Tomasi, J. J Phys Chem A 2001, 105, 4749
31. Leszczynski, J. Int J Quant Chem 1992, 19, 43
32. Leszczynski, J. In Advances in Molecular Structure and Research; Hargittai, M., Hargittai, I., Eds.; JAI Press: Stamford, CT, 2000; Vol. 6, p 209
33. Dong, F.; Miller, R. E. Science 2002, 298, 1227
34. Callis, P. R. Ann Rev Phys Chem 1983, 34, 329
35. Crespo-Hernandez, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem Rev 2004, 104, 1977
36. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernandez, C. E.; Kohler, B. Ann Rev Phys Chem 2009, 60, 217
37. Shukla, M. K.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 2003; Vol. 8, p 249
38. Shukla, M. K.; Leszczynski, J., Eds. Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis, under the book series "Challenges and Advances in Computational Chemistry and Physics", Jerzy Leszczynski (ed.), Springer=Business Media B.V: Dordrecht, Heidelberg, London, New York, 2008; Vol. 5
39. Serrano-Andres, L.; Merchan, J. Photochem Photobiol C: Photochem Rev 2009, 10, 21
40. Gonzalez-Vazquez, J.; Gonzalez, L.; Samoylova, E.; Schultz, T. Phys Chem Chem Phys 2009, 11, 3927
41. Bisgaard, C. Z.; Satzger, H.; Ullrich, S.; Stolow, A. Chem- Phys Chem 2009, 10, 101
42. Lan, Z.; Fabiano, E.; Thiel, W. ChemPhysChem 2009, 10, 1225
43. Mburu, E.; Matsika, S. J Phys Chem A 2008, 112, 12485
44. de Vries, M. S.; Hobza, P. Ann Rev Phys Chem 2007, 58, 585
45. Zechmann, G.; Barbatti, M. J Phys Chem A 2008, 112, 8273
46. Zgierski, M. Z.; Patchkovskii, S.; Lim, E. C. J Chem Phys 2005, 123, 81101
47. Olaso-Gonzalez, G.; Merchan, M.; Serrano-Andres, L. J Am Chem Soc 2009, 131, 4368
48. Barbatti, M.; Lischka, H. J Am Chem Soc 2008, 130, 6831
49. Marian, C. M. J Phys Chem A 2007, 111, 1545
50. Groenhof, G.; Schafer, L. V.; Boggio-Pasqua, M.; Goette, M.; Grubmuller, H.; Robb, M. A. J Am Chem Soc 2007, 129, 6812
51. Shukla, M. K.; Leszczynski, J. J Phys Chem B 2005, 109, 17333
52. Shukla, M. K.; Leszczynski, J. J Phys Chem B 2008, 112, 5139
53. Shukla, M. K.; Leszczynski, J. Chem Phys Lett 2009, 478, 254
54. Gonzalez-Vazquez, J.; Gonzalez, L.; Samoylova, E.; Schultz, T. Phys Chem Chem Phys 2009, 11, 3927
55. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M J. J Phys Chem 1992, 96, 135
56. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1998, 109, 8218
57. Caricato, M.; Mennucci, B.; Tomasi, J.; Ingrosso, F.; Cammi, R.; Corni, S.; Scalmani, G. J Chem Phys 2006, 124, 124520
58. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J.A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003;
59. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö .; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.01, Gaussian, Inc.: Wallingford, CT, 2009.
60. Podolyan, Y.; Leszczynski, J. Int J Quant Chem 2009, 109, 1;
61. Schaftenaar, G.; Noordik, J. H. J Comput Aided Mol Design 2000, 14, 123
62. Nishimura, Y.; Tsuji, T.; Sekiya, H. J Phys Chem A 2001, 105, 7273
63. Kupper, J.; Westphal, A.; Schmitt, M. Chem Phys 2001, 263, 41
64. Shukla, M. K.; Leszczynski, J. J Comput Chem 2004, 25, 768
65. Santhosh, C.; Mishra, P. C. J Photochem Photobiol A 1991, 61, 281
66. Mons, M.; Piuzzi, F.; Dimicoli, I.; Gorb, L.; Leszczynki, J. J Phys Chem A 2006, 110, 10921
67. Zhou, J.; Kostko, O.; Nicolas, C.; Tang, X.; Belau, L.; de Vries, M. S.; Ahmed, M. J Phys Chem A 2009, 113, 4829
68. Shukla, M. K.; Leszczynski, J. Chem Phys Lett 2006, 429, 261
69. Yamazaki, Y.; Domcke, W. J Phys Chem A 2008, 112, 7090
70. Yamazaki, S.; Domcke, W.; Sobolewski, A. J Phys Chem A 2008, 112, 11965
71. Chen, H.; Li, S. J Phys Chem A 2006, 110, 12360
72. Chen, H.; Li, S. J Chem Phys 2006, 124, 154315