A MOLECULAR MECHANICAL FORCE-FIELD FOR THE CONFORMATIONAL-ANALYSIS OF OLIGOSACCHARIDES - COMPARISON OF THEORETICAL AND CRYSTAL-STRUCTURES OF MAN-ALPHA-1-3MAN-BETA-1-4GLCNAC

被引：393
|
作者：
HOMANS, SW
机构：
[1] Department of Biochemistry, University of Dundee
来源：
BIOCHEMISTRY | 1990年 / 29卷 / 39期
基金：
英国惠康基金;
关键词：
D O I：
10.1021/bi00491a003
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
A molecular mechanical force field is described for the conformational analysis of oligosaccharides. This force field has been derived by the addition of new parameters to the AMBER force field and is compatible with simulations of proteins. This new parametrization is assessed by comparison of the theoretically predicted conformations of Manα1-3Manβ1-4GlcNAc with the corresponding crystal structure. Molecular dynamics simulation data are presented for this structure both in vacuo and with the explicit inclusion of water molecules. While the former demonstrate significant torsional oscillations about glycosidic linkages at physiological temperature, in the latter these oscillations are highly damped due to the stabilizing influence of a “cage” of solvent-solvent and solvent-solute hydrogen bonds. © 1990, American Chemical Society. All rights reserved.
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页码：9110 / 9118
页数：9
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