基于系统能量-蛋白结构关联性的肌球蛋白水-油界面膜形成机理研究

本项目将在肌球蛋白水-油界面特性研究的前期工作基础上，运用分子模拟和实验测定相结合的研究手段，将系统能量结果与实验研究的蛋白结构结果相关联，解释肌球蛋白这个多结构域的复杂分子在水-油界面的作用规律。将肌球蛋白进行温度+pH和温度+剪切应力两个处理，诱导出具有中间态自由能以及部分折叠结构的肌球蛋白，进一步研究此状态蛋白的构象以及柔顺性变化对其水-油界面功能特性的影响。阐释不同油相引起的疏水诱导强度变化对肌球蛋白在水-油界面上吸附的影响规律。应用分子动力学研究方式精细刻画蛋白分子在水-油界面上的单分子层、多层重叠、过饱和态的界面层形成过程。综合分子模拟的能量图谱结果以及实验测试结果，解释肌球蛋白水-油界面形成机理，为运用界面调节的手段实现乳液分散体系的性质操控提供有价值的科学信息。

Based on the preliminary work of oil/water interface characteristics of myosin, our team will excavate the correlation between system energy and protein structure and explain the multiple domains action law of myosin using the combination method of molecular dynamics simulation and experimental measurements. Myosin with intermediate free energy and partially folded structure was induced by treating it with temperature + pH and temperature + shear stress. The effects of conformation and flexibility of myosin on the functional properties of oil /water interface were further studied. The influence of hydrophobic induction intensity caused by different oil phases on the adsorption of myosin on oil/water interface was explained. Molecular dynamics simulation was used to delineate the formation of monolayer, multilayer overlapping and supersaturated interfacial layers of protein molecules at the oil/water interface. The comprehensive results of the energy spectrum of molecular simulation and experimental measurements can explain the formation mechanism of myosin oil /water interface and provide valuable scientific information for the regulation of the emulsion dispersion system by means of interfacial manipulation.