STRUCTURAL FLUCTUATION OF METHYL N,N'DIACETYL-BETA-D-CHITOBIOSIDE IN VACUO AND IN AQUEOUS-SOLUTION - MOLECULAR-DYNAMICS SIMULATIONS AND PROTON NMR-SPECTROSCOPY

被引：9

作者：

AIDA, M

SUGAWARA, Y

OIKAWA, S

UMEMOTO, K

机构：

[1] KITASATO UNIV,SCH SCI,SAGAMIHARA,KANAGAWA 228,JAPAN

[2] CHIBA UNIV,FAC PHARMACEUT SCI,INAGE KU,CHIBA 263,JAPAN

[3] INT CHRISTIAN UNIV,DEPT CHEM,MITAKA 181,TOKYO,JAPAN

来源：

INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES | 1995年 / 17卷 / 3-4期

关键词：

CHITOBIOSE; MOLECULAR DYNAMICS; PROTON NMR;

D O I：

10.1016/0141-8130(95)92690-R

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：

Molecular dynamics (MD) simulations of methyl N,N'-diacetyl-beta-D-chitobioside (GlcNAc beta-(1 --> 4)GlcNAc beta-OMe) have been performed both in vacuo and in aqueous solution with the explicit inclusion of the solvent water molecules. The beta-(1 --> 4) glycosidic linkage fluctuates considerably, over a range of +/-10 degrees, in each of the MD simulations in vacuo and in aqueous solution. The intra- and inter-residue hydrogen bonds in vacuo are replaced by intermolecular hydrogen bonds with the solvent water molecules in aqueous solution. Multiple conformations (gg and gt) exist for the exocyclic hydroxymethyl groups. The results of the MD simulations are compared with those of H-1-H-1 nuclear Overhauser effect measurements.

引用

页码：227 / 235

页数：9

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