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

ABSTRACT

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.

KEYWORDS:

• Molecular dynamics
• molecular simulations
• protein dynamics
• hydration
• high electric field
• thermal processing

Funding

The authors would like to acknowledge the financial support from NSERC (Natural Sciences and Engineering Research Council of Canada).