Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

被引：98

作者：

Ghosh, Debashree ^{[2
]}

Kosenkov, Dmytro ^{[1
]}

Vanovschi, Vitalii ^{[2
]}

Williams, Christopher F. ^{[3
]}

Herbert, John M. ^{[3
]}

Gordon, Mark S. ^{[4
,5
]}

Schmidt, Michael W. ^{[4
,5
]}

Slipchenko, Lyudmila V. ^{[1
]}

Krylov, Anna I. ^{[2
]}

机构：

[1] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA

[2] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

[3] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

[4] Iowa State Univ, Dept Chem, Ames, IA 50011 USA

[5] Iowa State Univ, Ames Lab, Ames, IA 50011 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 48期

基金：

美国国家科学基金会;

关键词：

PI-PI-INTERACTIONS; DENSITY-FUNCTIONAL THEORY; INTERMOLECULAR PAULI REPULSION; DISTRIBUTED MULTIPOLE ANALYSIS; AB-INITIO; BENZENE DIMER; ELECTRONIC-STRUCTURE; AROMATIC INTERACTION; APPROXIMATE FORMULA; MOLECULAR-DYNAMICS;

D O I：

10.1021/jp107557p

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 implementation of the effective fragment potential (EFP) method within the Q-CHEM electronic structure package is presented. The EFP method is used to study noncovalent pi-pi and hydrogen-bonding interactions in DNA strands. Since EFP is a computationally inexpensive alternative to high-level ab initio calculations, it is possible to go beyond the dimers of nucleic acid bases and to investigate the asymptotic behavior of different components of the total interaction energy. The calculations demonstrated that the dispersion energy is a leading component in pi-stacked oligomers of all sizes. Exchange-repulsion energy also plays an important role. The contribution of polarization is small in these systems, whereas the magnitude of electrostatics varies. Pairwise fragment interactions (i.e., the sum of dimer binding energies) were found to be a good approximation for the oligomer energy.

引用

页码：12739 / 12754

页数：16

共 118 条

[41] The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry [J].