Exploring chemistry with the fragment molecular orbital method

被引：295

作者：

Fedorov, Dmitri G. ^{[1
]}

Nagata, Takeshi ^{[1
,2
]}

Kitaura, Kazuo ^{[1
,2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, NRI, Tsukuba, Ibaraki 3058568, Japan

[2] Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 21期

关键词：

POLARIZABLE CONTINUUM MODEL; PLESSET PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; INITIO MO CALCULATIONS; CH/PI HYDROGEN-BONDS; RETINOID-X-RECEPTOR; DYNAMICS FMO-MD; INFLUENZA VIRAL HEMAGGLUTININ; QUANTUM-CHEMICAL CALCULATION; A VIRUS HEMAGGLUTININ;

D O I：

10.1039/c2cp23784a

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 fragment molecular orbital (FMO) method makes possible nearly linear scaling calculations of large molecular systems, such as water clusters, proteins and DNA. In particular, FMO has been widely used in biochemical applications involving protein-ligand binding and drug design. The method has been efficiently parallelized suitable for petascale computing. Many commonly used wave functions and solvent models have been interfaced with FMO. We review the historical background of FMO, and summarize its method development and applications.

引用

页码：7562 / 7577

页数：16

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