有效片段势能方法描述的扩展体系中非共价相互作用：理论及其在寡核苷酸中的应用。
Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.
机构信息
Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, United States.
出版信息
J Phys Chem A. 2010 Dec 9;114(48):12739-54. doi: 10.1021/jp107557p. Epub 2010 Nov 10.
Abstract
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 π-π 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 π-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.
摘要
介绍了有效片段势能（EFP）方法在 Q-CHEM 电子结构包中的实现。该方法用于研究 DNA 链中非共价的π-π和氢键相互作用。由于 EFP 是一种计算成本较低的替代高级从头计算的方法，因此可以超越核酸碱基的二聚体，并研究总相互作用能的不同分量的渐近行为。计算表明，在所有大小的π堆积寡聚物中，色散能是主要成分。交换排斥能也起着重要作用。在这些体系中，极化的贡献很小，而静电能的大小则有所变化。片段间相互作用（即二聚体结合能的总和）被发现是寡聚物能量的一个很好的近似。
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