Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

被引：119

作者：

Morgado, Claudio ^{[1
]}

Vincent, Mark A. ^{[1
]}

Hillier, Ian H. ^{[1
]}

Shan, Xiao ^{[1
]}

机构：

[1] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 04期

关键词：

D O I：

10.1039/b615263e

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 DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.

引用

页码：448 / 451

页数：4

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