Application of the molecular dynamics simulation GROMACS in food science

[Display omitted] •The GROMACS molecular dynamics simulation software for food research is summarized.•The advantages and procedure of GROMACS for food research are summarized.•GROMACS provides valuable guidance for studying the properties of food molecules.•GROMACS can be used in food processing an...

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Bibliographic Details
Published in:	Food research international Vol. 190; p. 114653
Main Authors:	Yu, Dongping, Li, Haiping, Liu, Yuzi, Yang, Xingqun, Yang, Wei, Fu, Yiran, Zuo, Yi-ao, Huang, Xianya
Format:	Journal Article
Language:	English
Published:	Canada Elsevier Ltd 01-08-2024
Subjects:	Food components Food science Food Technology - methods GROMACS Molecular Dynamics Simulation Molecular interaction Software Food components Molecular interaction Molecular dynamics simulation Food science GROMACS
Online Access:	Get full text
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Summary:	[Display omitted] •The GROMACS molecular dynamics simulation software for food research is summarized.•The advantages and procedure of GROMACS for food research are summarized.•GROMACS provides valuable guidance for studying the properties of food molecules.•GROMACS can be used in food processing and food interaction. Food comprises proteins, lipids, sugars and various other molecules that constitute a multicomponent biological system. It is challenging to investigate microscopic changes in food systems solely by performing conventional experiments. Molecular dynamics (MD) simulation serves as a crucial bridge in addressing this research gap. The Groningen Machine for Chemical Simulations (GROMACS) is an open-source, high-performing molecular dynamics simulation software that plays a significant role in food science research owing to its high flexibility and powerful functionality; it has been used to explore the molecular conformations and the mechanisms of interaction between food molecules at the microcosmic level and to analyze their properties and functions. This review presents the workflow of the GROMACS software and emphasizes the recent developments and achievements in its applications in food science research, thus providing important theoretical guidance and technical support for obtaining an in-depth understanding of the properties and functions of food.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 ObjectType-Review-3 content type line 23
ISSN:	0963-9969 1873-7145 1873-7145
DOI:	10.1016/j.foodres.2024.114653