Application of molecular dynamics simulation in food carbohydrate research-a review

被引：50

作者：

Feng, Tao ^{[1
,2
]}

Li, Mingming ^{[1
]}

Zhou, Jingjie ^{[1
]}

Zhuang, Haining ^{[3
,4
]}

Chen, Feng ^{[5
]}

Ye, Ran ^{[6
]}

Campanella, Osvaldo ^{[2
]}

Fang, Zhongxiang ^{[7
]}

机构：

[1] Shanghai Inst Technol, Sch Perfume & Aroma Technol, Shanghai 201418, Peoples R China

[2] Purdue Univ, Dept Food Sci, Whistler Ctr Carbohydrate Res, W Lafayette, IN 47906 USA

[3] Shanghai Acad Agr Sci, Inst Edible Fungi, Key Lab Edible Fungi Resources & Utilizat South, Minist Agr, Shanghai, Peoples R China

[4] Natl Engn Res Ctr Edible Fungi, Shanghai 201403, Peoples R China

[5] Rosen Ctr Adv Comp Informat Technol Purdue ITaP, W Lafayette, IN 47907 USA

[6] Univ Tennessee, Dept Biosyst Engn & Soil Sci, Knoxville, TN 37996 USA

[7] Curtin Univ, Sch Publ Hlth, Fac Hlth Sci, Bentley, WA 6102, Australia

来源：

INNOVATIVE FOOD SCIENCE & EMERGING TECHNOLOGIES | 2015年 / 31卷

基金：

中国国家自然科学基金;

关键词：

Molecular dynamics simulation; Food carbohydrate; Solvation; Interaction; Complexation; INCLUSION COMPLEXES; AQUEOUS-SOLUTION; BETA-CYCLODEXTRIN; FORCE-FIELD; FREE-ENERGY; AMYLOSE; WATER; TREHALOSE; CONFORMATION; HYDRATION;

D O I：

10.1016/j.ifset.2015.06.015

中图分类号：

TS2 [食品工业];

学科分类号：

100403 [营养与食品卫生学];

摘要：

Molecular dynamics (MD) simulation is an emerging technique in studying the interactions between macromolecules with small ligands in different media. In this review, the application of MD simulation in food carbohydrate research, including carbohydrate hydration, carbohydrate interaction with other components and carbohydrate inclusion complexation, will be discussed. The advantages and disadvantages of MD simulation in food carbohydrate research and trends will be proposed. The frequently used software to run the MD simulation and a standard protocol for MD simulation procedures have been discussed. This review offers a general idea about how to use MD simulation in food carbohydrate research, and what could be expected from such research. Industrial relevance: This review offers a general idea about how to use MD simulation in food carbohydrate research, and what could be expected from such research. This review might be useful for the flavor and nutraceuticals encapsulation, dietary carbohydrate and modified starch industries. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：1 / 13

页数：13

共 93 条

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