Major components of the interaction energy that define several approximate levels starting from second order Möller-Plesset theory were studied for 58 stacked nucleic acid dimers. They included typical B-DNA and A-DNA structures, and selected published geometries. A survey of the various terms yields an unexpected correlation between the Pauli exchange and dispersion or correlation terms, which holds for each class of similar planar geometries and for various basis sets. The geometries that exhibit these correlations span a specific range of molecular overlaps when compared to a model benzene-pyridine stacked dimer. Also, the relationship between electrostatic interactions and MP2 stabilization energies reported earlier is confirmed and a prediction interval of practical relevance is estimated.
REFERENCES
1.
S. L.
Cockroft
, C. A.
Hunter
, K. R.
Lawson
, J.
Perkins
, and C. J.
Urch
, J. Am. Chem. Soc.
127
, 8594
(2005
).2.
T.
Itahara
and K.
Imaizumi
, J. Phys. Chem. B
111
, 2025
(2007
).3.
J.
Antony
and S.
Grimme
, Phys. Chem. Chem. Phys.
8
, 5287
(2006
).4.
P.
Jurecka
, J.
Sponer
, J.
Cerny
, and P.
Hobza
, Phys. Chem. Chem. Phys.
8
, 1985
(2006
).5.
J.
Sponer
, P.
Jurecka
, I.
Marchan
, F. J.
Luque
, M.
Orozco
, and P.
Hobza
, Chem.-Eur. J.
12
, 2854
(2006
).6.
A.
Hesselmann
, G.
Jansen
, and M.
Schutz
, J. Am. Chem. Soc.
128
, 11730
(2006
).7.
J. G.
Hill
, J. A.
Platts
, and H.
Werner
, Phys. Chem. Chem. Phys.
8
, 4072
(2006
).8.
M. O.
Sinnokrot
and C. D.
Sherrill
, J. Phys. Chem. A
110
, 10656
(2006
).9.
P.
Mignon
, S.
Loverix
, J.
Steyaert
, and P.
Geerlings
, Nucleic Acids Res.
33
, 1779
(2005
).10.
L. R.
Rutledge
, L. S.
Campbell-Verduyn
, K. C.
Hunter
, and S. D.
Wetmore
, J. Phys. Chem. B
110
, 19652
(2006
).11.
C. A.
Hunter
, K. R.
Lawson
, J.
Perkins
, and C. J.
Urch
, J. Chem. Soc., Perkin Trans. 2
2001
, 651
.12.
E. A.
Meyer
, R. K.
Castellano
, and F.
Diederich
, Angew. Chem., Int. Ed.
42
, 1210
(2003
).13.
P.
Hobza
and J.
Sponer
, J. Am. Chem. Soc.
124
, 11802
(2002
).14.
S.
Tsuzuki
, K.
Honda
, T.
Uchimaru
, M.
Mikami
, and K.
Tanabe
, J. Am. Chem. Soc.
124
, 104
(2002
).15.
S.
Tsuzuki
, K.
Honda
, T.
Uchimaru
, and M.
Mikami
, J. Chem. Phys.
120
, 647
(2004
).16.
P.
Cysewski
and Z.
Czyznikowska-Balcerak
, J. Mol. Struct.: THEOCHEM
757
, 29
(2005
).17.
K. M.
Guckian
, B. A.
Schweitzer
, R. X. F.
Ren
, C. J.
Sheils
, D. C.
Tahmassebi
, and E. T.
Kool
, J. Am. Chem. Soc.
122
, 2213
(2000
).18.
S.
Perez-Casas
, J.
Hernandez-Trujillo
, and M.
Costas
, J. Phys. Chem. B
107
, 4167
(2003
).19.
G.
Hill
, G.
Forde
, N.
Hill
, W. A.
Lester
, W. A.
Sokalski
, and J.
Leszczynski
, Chem. Phys. Lett.
381
, 729
(2003
).20.
A. J.
Misquitta
, B.
Jeziorski
, and K.
Szalewicz
, Phys. Rev. Lett.
91
, 033201
(2003
).21.
A.
Hesselmann
and G.
Jansen
, Chem. Phys. Lett.
367
, 778
(2003
).22.
A.
Hesselmann
, G.
Jansen
, and M.
Schutz
, J. Chem. Phys.
122
, 014103
(2005
).23.
P.
Jurecka
, J.
Cerny
, P.
Hobza
, and D. R.
Salahub
, J. Comput. Chem.
28
, 555
(2007
).24.
S. L.
Price
and A. J.
Stone
, J. Chem. Phys.
86
, 2859
(1987
).25.
C. A.
Hunter
and X. J.
Lu
, J. Mol. Biol.
265
, 603
(1997
).26.
K. M.
Langner
, P.
Kedzierski
, W. A.
Sokalski
, and J.
Leszczynski
, J. Phys. Chem. B
110
, 9720
(2006
).27.
R. R.
Toczylowski
and S. M.
Cybulski
, J. Chem. Phys.
123
, 154312
(2005
).28.
W. A.
Sokalski
, S.
Roszak
, and K.
Pecul
, Chem. Phys. Lett.
153
, 153
(1988
).29.
R. W.
Gora
, W. A.
Sokalski
, J.
Leszczynski
, and V. B.
Pett
, J. Phys. Chem. B
109
, 2027
(2005
).30.
M. W.
Schmidt
, K. K.
Baldridge
, J. A.
Boatz
, S. T.
Elbert
, M. S.
Gordon
, J. H.
Jensen
, S.
Koseki
, N.
Matsunaga
, K. A.
Nguyen
, and S. J.
Su
, J. Comput. Chem.
14
, 1347
(1993
).31.
E. L.
Lehmann
and H. J. M.
D’Abrera
, Nonparametrics: Statistical Methods Based on Ranks
, rev. ed. (Prentice-Hall
, Englewood Cliffs, NJ
, 1998
), pp. 292
, 300
, and 323
.32.
See EPAPS Document No. E-JCPSA6-127-305736 for Supporting Information with the interaction energy components for all the studied geometries and basis sets, and a larger selection of statistical parameters. This document can be reached through a direct link in the online article’s HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
33.
K. T.
Tang
and J. P.
Toennies
, J. Chem. Phys.
80
, 3726
(1984
).34.
W. A.
Sokalski
and R. A.
Poirier
, Chem. Phys. Lett.
98
, 86
(1983
).35.
M. P.
Hodges
and A. J.
Stone
, Mol. Phys.
98
, 275
(2000
).© 2007 American Institute of Physics.
2007
American Institute of Physics
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