数字农科院2.0

Enhancing walnut protein isolate functionality with ultrasound treatment: An integrated experimental and molecular dynamics simulation study

文献类型： 外文期刊

作者： Mingxin Zhang;Zehui Zhu;Fei Pan;Qihan Zhou;Liang Zhao;Lei Zhao

作者机构：

关键词： All-atom molecular dynamics;Coarse-grained molecular dynamics;Functional characteristics;Molecular structure;Ultrasound treatment;Walnut protein isolate

期刊名称： Food Hydrocolloids

ISSN： 0268-005X

年卷期： 2025 年 163 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： This study aimed to investigate the effects of ultrasound treatment on the functional properties and molecular structure of walnut protein isolate (WPI). Ultrasound treatment significantly improved the functional properties of WPI, with the most pronounced improvements observed at 400 W for 25 min. SDS-PAGE revealed the primary structure of the protein remains intact. Circular dichroism spectroscopy showed a reduction in α-helix content and an increase in β-turn and β-sheet content after ultrasound treatment. Fluorescence and ultraviolet–visible spectroscopy indicated significant changes in the protein tertiary structure. Dynamic light scattering and scanning electron microscopy showed reduced particle size, implying protein aggregate disruption after ultrasound treatment. All-atom molecular dynamics simulations indicated more pronounced structural changes in WPI and more dramatic fluctuations between amino acid residues at 500 MHz and 100 MPa square wave pressures. Coarse-grained molecular dynamics simulations demonstrated that ultrasound treatment can modulate protein aggregation patterns and destabilize protein structures, potentially underpinning changes in functional properties. This research suggested ultrasound as a promising method for protein modification in food applications, with computational simulations aiding in optimizing treatment conditions and elucidating modification mechanisms.

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