Conformational analysis of saccharides with Monte Carlo stochastic dynamics simulations

被引：5

作者：

Bernardi, A ^{[1
]}

Raimondi, L ^{[1
]}

Zanferrari, D ^{[1
]}

机构：

[1] CNR, CTR STUDIO SOSTANZE ORGAN NAT, DIPARTIMENTO CHIM ORGAN & IND, I-20133 MILAN, ITALY

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 395卷

关键词：

conformational analysis; MACROMODEL; MC/SD simulation; oligosaccharides;

D O I：

10.1016/S0166-1280(96)04542-3

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：

Mixed-mode Monte Carlo/stochastic dynamics (MC/SD) simulations, as implemented in MACROMODEL, provide an effective and affordable way of modeling mono- and disaccharides, fully accounting for extra-annular bond flexibility. The simulation parameters were refined using methyl mannoside 1 as a model. Calculations on Man-(alpha-1,3)-Man-OMe 2 and 3, performed with the AMBER* force field and the GB/SA solvation model, allowed comparison with experimental data, and gave ensemble average interproton distances which were compatible with the reported relative NOE values. (C) 1997 Elsevier Science B.V.

引用

页码：361 / 373

页数：13

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