Computational Studies of the beta-D Glucopyranose Structure

被引：1
|
作者：
Yang, Ji-hyun [1 ]
Kim, Jinah [1 ]
Lee, Sangmin [1 ]
Ahn, Ik-sung [1 ]
Mhin, ByungJin [2 ]
机构：
[1] Yonsei Univ, Dept Chem & Biomol Engn, Seoul 120749, South Korea
[2] PaiChai Univ, Dept Chem, Daejeon 302735, South Korea
来源：
JOURNAL OF THE KOREAN CHEMICAL SOCIETY-DAEHAN HWAHAK HOE JEE | 2013年 / 57卷 / 05期
关键词：
beta-D-glucopyranose; MD simulation; Solvation effect; Conformation;
D O I：
10.5012/jkcs.2013.57.5.554
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In this study, we have investigated potential energy of beta-D-glucopyranose in vacuum and implicit water condition. By Comparing two conditions we find that how solvation energy influence beta-D-glucopyranose structure. We use AMBER package program and GLYCAM_06 force field. Solvation model was used for the generalized Born model with Hawkins, Cramer, Truhlar has been proposed. We conclude that difference of contour map of two conditions is caused by solvation effect by reducing hydrogen bonding interaction.
引用
收藏
页码：554 / 559
页数：6
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