Microsolvation of uracil anion radical in aqueous solution: A QM/MM study

Chemical Physics Letters

Volumn 500, Issue 1-3, 2010, Pages 104-110

  Brancato, Giuseppe ^a   Rega, Nadia ^b   Barone, Vincenzo ^c,d  

^a CENTER FOR NANOTECHNOLOGY INNOVATION NEST   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c SCUOLA NORMALE SUPERIORE   (Italy)

^d INFN SEZIONE DI PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANION RADICALS; AQUEOUS SOLUTIONS; ELECTRON TRANSFER PROCESS; LIQUID PHASE; MICROSOLVATION; MOLECULAR MODE; MOLECULAR SYSTEMS; NUCLEIC ACID BASIS; PARENT MOLECULES; RADICAL SPECIES; VERTICAL DETACHMENT ENERGIES;

ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; NUCLEIC ACIDS; RADIATION DAMAGE;

FREE RADICAL REACTIONS;

EID: 78649927294     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.09.078     Document Type: Article

References (37)

1. C. von Sonntag The chemical basis of radiation biology 1987 Taylor and Francis London
2. J. Httermann, W. Khnlein, R. Teoule, A.J. Bertinchamps, G. Ahnstrm, Effects of ionizing radiation on DNA: physical, chemical and biological aspects 1978 Springer-Verlag Berlin
3. M.A. O'Neill, J.K. Barton, Charge Transfer in DNA: From Mechanism to Application, Vol. 1, Wiley-VCH, New York, 2005, Ch. b Initio Molecular Dynamics: Theory and Implementation, p. 27.
4. G.B. Schuster, Long-range charge transfer in DNA 2004 Springer-Verlag New York
5. J.H. Hendricks, S.A. Lyapustina, H.L. deClercq, J.T. Snodgrass, and K.H. Bowen J. Chem. Phys. 104 1996 7788 7791
6. J. Schiedt, R. Weinkauf, D.M. Neumark, and E.W. Schlag Chem. Phys. 239 1-3 1998 511 524
7. R.A. Bachorz, W. Klopper, M. Gutowski, X. Li, and K.H. Bowen J. Chem. Phys. 129 2008 054309
8. C. Desfrancois, H. AbdoulCarime, and J.P. Schermann J. Chem. Phys. 104 1996 7792 7794
9. C. Desfrancois, V. Periquet, Y. Bouteiller, and J.P. Schermann J. Phys. Chem. A 102 1998 1274 1278
10. S.H.F.S. Kim III J. Chem. Phys. 125 2006 144305
11. X. Bao, G. Liang, N.-B. Wong, and J. Gu J. Phys. Chem. A 111 2007 666 672
12. R.A. Bachorz, J. Rak, and M. Gutowski Phys. Chem. Chem. Phys. 7 2005 2116 2125
13. M. Haranczyk, J. Rak, and M. Gutowski J. Phys. Chem. A 109 2005 11495 11503
14. M. Haranczyk, M. Gutowski, and A. Warshel Phys. Chem. Chem. Phys. 10 2008 4442 4448
15. G. Brancato, N. Rega, V. Barone, Phys. Chem. Chem. Phys.doi:DOI: 10.1039/C003005H.
16. J.M. Lu, J. Geimer, S. Naumov, and D. Beckert Phys. Chem. Chem. Phys. 3 2001 952 956
17. M. Kobylecka, J. Leszczynski, and J. Rak J. Am. Chem. Soc. 130 2008 15683 15687
18. A.A. Voityuk Phys. Chem. Chem. Phys. 11 2009 10608 10613
19. N. Rega, G. Brancato, and V. Barone Chem. Phys. Lett. 422 2006 367
20. G. Brancato, V. Barone, and N. Rega Theor. Chem. Acc. 117 2007 1001
21. G. Brancato, N. Rega, and V. Barone J. Chem. Phys. 128 2008 144501
22. G. Brancato, A. Di Nola, V. Barone, and A. Amadei J. Chem. Phys. 122 2005 154109
23. G. Brancato, N. Rega, and V. Barone J. Chem. Phys. 124 2006 214505
24. G. Brancato, N. Rega, and V. Barone J. Chem. Phys. 125 2006 164515
25. G. Brancato, N. Rega, and V. Barone J. Am. Chem. Soc. 129 2007 15380
26. M. Felix, and A.A. Voityuk J. Phys. Chem. A 112 2008 9043 9049
27. H.B. Schlegel, J.M. Millam, S.S. Iyengar, G.A. Voth, A.D. Daniels, G.E. Scuseria, and M.J. Frisch Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals J. Chem. Phys. 114 2001 9758
28. S.S. Iyengar, H.B. Schlegel, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. ii. generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions J. Chem. Phys. 115 2001 10291
29. H.B. Schlegel, S.S. Iyengar, X. Li, J.M. Millam, G.A. Voth, G.E. Scuseria, and M.J. Frisch Ab initio molecular dynamics: Propagating the density matrix with gaussian orbitals. iii. comparison with born-oppenheimer dynamics J. Chem. Phys. 117 2002 8694
30. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Comput. Chem. 24 2003 669
31. A.D. Becke J. Chem. Phys. 98 1993 5648
32. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
33. V. Barone, P. Cimino, and E. Stendardo J. Chem. Theory Comput. 4 2008 751 764
34. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 79 1983 926 935
35. M. Freindorf, Y. Shao, T.R. Furlani, and J. Kong J. Comput. Chem. 26 2005 1270
36. V. Barone, to be published.
37. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al, Gaussian 03, revision c.02, Gaussian, Inc., 2003.