Understanding the curvature effect of silica nanoparticles on lysozyme adsorption orientation and conformation: a mesoscopic coarse-grained simulation study
Understanding the curvature effect of silica nanoparticles on lysozyme adsorption orientation and conformation: a mesoscopic coarse-grained simulation study
复制标题
了解二氧化硅纳米粒子对溶菌酶吸附方向和构象的曲率效应：介观粗粒度模拟研究
DOI：
10.1039/c6cp01478j
复制
发表时间：
2016
影响因子：
3.3
通讯作者：
Zhou Jian
中科院分区：
文献类型：
--
作者：
Yu Gaobo;Zhou Jian
在纳米生物技术应用中，纳米颗粒的曲率对蛋白质活性有显著影响。在这项工作中，溶菌酶吸附在不同尺寸的二氧化硅纳米粒子（SNPs）在微秒级的时间尺度上使用介观粗粒度的分子动力学模拟。结果表明，随着纳米粒子粒径的增大，表面曲率减小，吸附溶菌酶的取向分布变窄，构象变化变大，静电引力主导溶菌酶吸附，且这种趋势在较大的SNP上更为明显.有趣的是，由不同的SNP表面曲率诱导的效果与溶菌酶和SNP之间的直接接触面积无关，而是与二氧化硅表面上方的界面水合层有关，因为较小的曲率可以导致更强的界面水合，并使界面水分子的分布更有序。此外，在较高的离子强度下，溶菌酶构象受强负电荷SNP的影响较小，特别是对于较大的纳米颗粒。本工作为纳米生物技术中制备具有较高生物活性的蛋白质冠状体提供了一定的理论依据。
In nanobiotechnology applications, curvature of nanoparticles has a significant effect on protein activities. In this work, lysozyme adsorption on different-sized silica nanoparticles (SNPs) was simulated at the microsecond timescale by using mesoscopic coarse-grained molecular dynamics simulations. It is found that, with the increase of nanoparticle size, which indicates a decrease of surface curvature, adsorbed lysozyme shows a narrower orientation distribution and a greater conformation change, as the electrostatic attraction dominates lysozyme adsorption, and this trend is more pronounced on larger SNPs. Interestingly, the effect induced by different SNP surface curvatures is not related to the direct contact area between lysozyme and SNPs, but to the interfacial hydration layer above the silica surface, since a smaller curvature can lead to a stronger interfacial hydration and make the distribution of interfacial water molecules more ordered. Besides, at higher ionic strength, lysozyme conformation is less affected by strongly negatively charged SNPs, especially for larger nanoparticles. This work might shed some light on how to prepare protein coronas with higher bioactivities in nanobiotechnology.