Application of molecular dynamic simulation to study food proteins: A review

• Published in: Critical reviews in food science and nutrition Vol. 58; no. 16; pp. 2779 - 2789
• Main Authors: Singh, Ashutosh, Vanga, Sai Kranthi, Orsat, Valerie, Raghavan, Vijaya
• Format: Journal Article
• Language: English
• Published: United States Taylor & Francis 02.11.2018; Taylor & Francis Ltd
• Subjects: Carbohydrates; Circular dichroism; circular dichroism spectroscopy; deformation; Deformation mechanisms; Dichroism; dietary protein; Dough; electric field; Electric fields; Electromagnetic radiation; Emulsification; emulsifying; Extreme heat; Food; Food processing; Food quality; functional properties; Gelation; heat; high electric field; hydration; Ionic strength; Macromolecules; Mechanical properties; Molecular dynamics; molecular simulations; NMR; Nuclear magnetic resonance; nuclear magnetic resonance spectroscopy; Organic chemistry; Processed foods; protein dynamics; Protein structure; Proteins; sensory properties; Simulation; Stresses; temperature; thermal processing; X-ray diffraction; Molecular dynamics; thermal processing; hydration; molecular simulations; high electric field; protein dynamics
• ISSN: 1040-8398; 1549-7852; 1549-7852
• DOI: 10.1080/10408398.2017.1341864

This review presents an overview of the application of molecular dynamic simulation to study food proteins. Processing of food using thermal, chemical, radiation, electromagnetic, and mechanical techniques is subject to its macromolecular bio-components such as carbohydrates and proteins to extreme heat, ionic strength, pH, and mechanical deformation. These processing factors affect protein's functional properties such as emulsification, dough formation, gelation, etc., which are associated with changes in their structure. It is difficult to study the structural changes of protein during processing using standard methods like Circular dichroism, Nuclear Magnetic Resonance (NMR), and X-ray diffraction. Hence, in this manuscript application of molecular dynamic simulation to visualize and analyze the protein dynamics during processing has been evaluated. Effect of external stresses such as hydration, temperature, and electric field on protein structure have been analyzed and related mechanisms are explained. The response of food proteins to these stresses demonstrated that it is necessary to gain insight into protein dynamics to be able to develop novel and/or modify existing food processing techniques to improve the overall nutritional and organoleptic qualities of processed food products.