An Overview of Molecular Dynamics Simulation for Food Products and Processes

Andrea Smith,Vijaya Raghavan,Xin Dong

doi:10.3390/pr10010119

Abstract

Molecular dynamics (MD) simulation is a particularly useful technique in food processing. Normally, food processing techniques can be optimized to favor the creation of higher-quality, safer, more functional, and more nutritionally valuable food products. Modeling food processes through the application of MD simulations, namely, the Groningen Machine for Chemical Simulations (GROMACS) software package, is helpful in achieving a better understanding of the structural changes occurring at the molecular level to the biomolecules present in food products during processing. MD simulations can be applied to define the optimal processing conditions required for a given food product to achieve a desired function or state. This review presents the development history of MD simulations, provides an in-depth explanation of the concept and mechanisms employed through the running of a GROMACS simulation, and outlines certain recent applications of GROMACS MD simulations in the food industry for the modeling of proteins in food products, including peanuts, hazelnuts, cow’s milk, soybeans, egg whites, PSE chicken breast, and kiwifruit.

Highlights

Food Products and Processes.The motivation behind and technology applied in food processing have dramatically changed over humanity’s history, often based on the socio-economic context of the time [1].Currently, modern processing techniques are most commonly applied to improve the safety, shelf life, convenience, and nutritional, functional, and organoleptic qualities of processed food products [2]
Many recent studies have investigated the effects of food processes, namely, treatment using heat, static, or oscillating electric fields or a combination of these, on different food products using Groningen Machine for Chemical Simulations (GROMACS) (Table 1)
Molecular dynamics play a significant role in determining the necessary processing conditions required to improve the functional properties and attenuate antinutritional components in food products, while further reducing the allergenicity and improving the bioavailability of food proteins

Summary

Introduction

Understanding the consequences that the application of these external stressors has on the biomolecules present in food products, namely, the carbohydrates, proteins, and lipids, is critical in determining optimal processing conditions. This is where food process engineering is involved, as its primary goal is to better understand the process in order to better manipulate it [4]. In recent years, they have been increasingly applied in food process engineering to provide greater insight into the molecular interactions and consequent conformational and functional property changes that take place during the processing of food products [2].

GROMACS Software Package for Molecular Dynamics Simulation

Application of Molecular Dynamics Simulation for Food Products and Processes

Conclusions