Structural and Interaction Analysis of Helical Heparin Oligosaccharides With the Fragment Molecular Orbital Method

被引：28

作者：

Sawada, Toshihiko ^{[1
,2
]}

Fedorov, Dmitri G. ^{[1
]}

Kitaura, Kazuo ^{[1
,3
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058586, Japan

[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan

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

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2009年 / 109卷 / 09期

关键词：

fragment molecular orbital; FMO; polarized continuum model; PCM; optimized structure; solution; glycosaminoglycan; FIBROBLAST-GROWTH-FACTOR; POLARIZABLE CONTINUUM MODEL; INFLUENZA VIRAL HEMAGGLUTININ; ENERGY DECOMPOSITION SCHEME; DENSITY-FUNCTIONAL THEORY; METHOD FMO; SOLUTION CONFORMATION; QUANTUM-CHEMISTRY; CRYSTAL-STRUCTURE; ELONGATION METHOD;

D O I：

10.1002/qua.22051

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 method (FMO) was applied to the geometry optimization of several heparin oligosaccharides at the RHF/6-31(+)G(d) level combined with the polarizable continuum model (PCM). For comparison, GLYCAM force field optimization in explicit solvent was also conducted. Good accuracy of FMO was demonstrated in comparison to ab initio at the MP2/PCM level. The interaction analysis was conducted using the pair interaction energy decomposition analysis (PIEDA), and the role of hydrogen bonding and solvent was elucidated in the helix formation of heparin in solution. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2033-2045, 2009

引用

页码：2033 / 2045

页数：13

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