The nature of interactions in uracil dimer:: An ab initio study

被引：21

作者：

Czyznikowska, Zaneta ^{[1
]}

Zalesny, Robert ^{[1
]}

Ziolkowski, Marcin ^{[2
]}

Gora, Robert W. ^{[3
]}

Cysewski, Piotr

机构：

[1] Nicholas Copernicus Univ, Coll Med, Dept Phys Chem, PL-85950 Bydgoszcz, Poland

[2] Aarhus Univ, Dept Chem, Lundbeck Fdn Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

[3] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 450卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.10.106

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The intermolecular interaction energy components for the stacked uracil dimer have been evaluated at the MP2 level of theory using the variational-perturbational intermolecular interaction energy decomposition scheme. It was observed that the dispersion and electrostatic components are most dominant contributions to the stabilization energy. The former component does not exhibit the dependence on the mutual orientation of the uracil monomers, while for the latter strong directional variations have been found. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：132 / 137

页数：6

共 34 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[2] ON DECOMPOSITION OF 2ND-ORDER MOLLER-PLESSET SUPERMOLECULAR INTERACTION ENERGY AND BASIS SET EFFECTS [J].

CYBULSKI, SM ;

CHALASINSKI, G ;

MOSZYNSKI, R .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (07) :4357-4363

[3] On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level [J].

Dabkowska, I ;

Jurecka, P ;

Hobza, P .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (20)

[4] Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5′-d(GCGAAGC)-3′ hairpin:: Complete basis set calculations at the MP2 and CCSD(T) levels [J].

Dabkowska, I ;

Gonzalez, HV ;

Jurecka, P ;

Hobza, P .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (06) :1131-1136

[5] Weakly bound clusters of biological interest [J].

Desfrançois, C ;

Carles, S ;

Schermann, JP .

CHEMICAL REVIEWS, 2000, 100 (11) :3943-3962

[6] Cation-π interactions in structural biology [J].

Gallivan, JP ;

Dougherty, DA .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1999, 96 (17) :9459-9464

[7]

Gora R. W., 1998, EDS V2 1 2 PACKAGE

[8] PROPER CORRECTION FOR THE BASIS SET SUPERPOSITION ERROR IN SCF CALCULATIONS OF INTERMOLECULAR INTERACTIONS [J].

GUTOWSKI, M ;

VANDUIJNEVELDT, FB ;

CHALASINSKI, G ;

PIELA, L .

MOLECULAR PHYSICS, 1987, 61 (01) :233-247

[9] Ab initio calculations of dispersion coefficients for nucleic acid base pairs [J].

Haley, Terence P. ;

Graybill, Eric R. ;

Cybulski, Slawomir M. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 124 (20)

[10] Interaction energries in stacked DNA bases? How important are electrostatics? [J].

Hill, G ;

Forde, G ;

Hill, N ;

Lester, WA ;

Sokalski, WA ;

Leszczynski, J .

CHEMICAL PHYSICS LETTERS, 2003, 381 (5-6) :729-732

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