Application of the molecular dynamics simulation GROMACS in food science.
Food Res Int
; 190: 114653, 2024 Aug.
Article
en En
| MEDLINE
| ID: mdl-38945587
ABSTRACT
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.
Palabras clave
Texto completo:
1
Base de datos:
MEDLINE
Asunto principal:
Programas Informáticos
/
Simulación de Dinámica Molecular
/
Tecnología de Alimentos
Idioma:
En
Revista:
Food Res Int
Año:
2024
Tipo del documento:
Article
País de afiliación:
China