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为了更深入理解直链淀粉/β-乳球蛋白/α-亚油酸三元复合物体系自组装行为的机制,该研究借助Gromacs软件,采用分子动力学模拟对玉米直链淀粉、β-乳球蛋白、α-亚油酸三者在373 K温度下的结合过程进行研究。通过三元纳米粒子在500 ns内的自组装快照图,可以得出直链淀粉、α-亚油酸、β-乳球蛋白3种组分的结合顺序。通过三元纳米粒子的自由能曲面图,可知该三元纳米粒子的形成是热力学自发的过程。进一步对其水合半径及溶剂可接触表面积的分析表明,该三元复合物纳米颗粒溶解性良好。研究阐释了水溶性自组装纳米颗粒的形成机理,为纳米科学领域寻找合适的壁材提供了一种新的研究途径。
In order to further understand the mechanism of self-assembly behavior of amylose / β-lactoglobulin / α-linoleic acid ternary complex system, using Gromacs software, molecular dynamics simulation of corn amylose, β- Globulin, α-linoleic acid at 373 K temperature of the binding process were studied. Through the self-assembly snapshots of ternary nanoparticles in 500 ns, the binding order of the three components of amylose, α-linoleic acid and β-lactoglobulin can be obtained. Through the free energy surface of ternary nanoparticles, we can see that the formation of ternary nanoparticles is a thermodynamic spontaneous process. Further analysis of its hydration radius and solvent accessible surface area showed that the ternary complex nanoparticle has good solubility. The study explained the formation mechanism of water-soluble self-assembled nanoparticles and provided a new approach for finding appropriate wall materials in the field of nanoscience.