Effect of methylation on the stability and solvation free energy of amylose and cellulose fragments:: a molecular dynamics study

被引：35

作者：

Yu, HB

Amann, M

Hansson, T

Köhler, J

Wich, G

van Gunsteren, WF ^{[1
]}

机构：

[1] ETH Honggerberg, Swiss Fed Inst Technol, Phys Chem Lab, CH-8093 Zurich, Switzerland

[2] Consortium Elektrochem Ind GmbH, Wacker Chem, D-81379 Munich, Germany

来源：

CARBOHYDRATE RESEARCH | 2004年 / 339卷 / 10期

关键词：

computer simulation; molecular dynamics; amylose; cellulose; stability; free energy; single-step perturbation;

D O I：

10.1016/j.carres.2004.05.003

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 were used to study the stability and solvation of amylose and cellulose fragments. The recently developed GROMOS carbohydrate force field was further tested by simulating maltose, cellobiose, and maltoheptaose. The MD simulations reproduced fairly well the favorable conformations of disaccharides defined by the torsional angles related with the glycosidic bond and the radius gyration of maltoheptaose. The effects of methylation at different hydroxyl groups on the stability of amylose and cellulose fragments were investigated. The methylations of O-2 and O-3 reduce the stability of a single helix more than methylation at O-6, while the latter reduces the stability of a double helix more. Solvation free-energy differences between the unsubstituted amylose and cellulose fragments and the methylated species were studied using the single-step perturbation method. It was found that methylation at O-2 has the biggest effect, in agreement with experiment. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：1697 / 1709

页数：13

共 56 条

[1] Molecular recognition by β-cyclodextrin derivatives:: molecular dynamics, free-energy perturbation and molecular mechanics/Poisson-Boltzmann surface area goals and problems [J].