Abstract
As a non-thermal microbial inactivation technology, pulsed electric field (PEF) treatment can be used in liquid food sterilization. It is necessary to investigate the effects and mechanisms of PEF on the important contents of liquid food. In this study, molecular dynamics (MD) simulation and multiple structural analyses were employed to investigate the effects of PEF on β-casein (BCN) molecule. The investigation focused on examining the impact of PEF on molecular conformation, flexibility, electrostatic properties, and solvent interactions. Results found that high-intensity pulsed electric fields can cause irreversibly complete unfolding of BCN molecule within a picosecond timeframe. The applied PEF changed the dipole moment of BCN molecules, leading to the reorientation of residues towards the direction of the applied electric field. Furthermore, the electric field-induced movement of hydrophobic and hydrophilic residues within the BCN molecules was observed, resulting in concomitant changes in the solvent accessible surface area (SASA) of BCN molecule.Industrial relevance: PEF is an emerging non-thermal processing technology in the food industry. MD simulations were employed to investigate the conformational changes of BCN under different pulse electric fields and exposure times. Our study elucidates the fundamental mechanism of PEF's interaction with protein molecules and may contribute to improving the functional properties of this protein. Analysis at the molecular level can be experimentally validated, providing a theoretical foundation for the widespread application of PEF technology in protein-containing food systems.
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