Department of Physics and Astronomy, University of California, Riverside, California 92521, USA.
Nanoscale. 2018 Dec 13;10(48):22802-22809. doi: 10.1039/c8nr07202g.
Understanding how highly symmetric, robust, monodisperse protein nano-cages self-assemble can have major applications in various areas of bio-nanotechnology, such as drug delivery, biomedical imaging and gene therapy. We develop a model to investigate the assembly of protein subunits into the structures with different sizes and symmetries. Using Monte Carlo simulation, we obtain global minimum energy structures. Our results suggest that the physical properties including the spontaneous curvature, flexibility and bending rigidity of coat proteins are sufficient to predict the size, symmetry and shape selectivity of the assembly products. Further, on a thermodynamic basis, we discuss the polymorphism of nano-cages observed in assembly experiments.
了解高度对称、稳健、单分散的蛋白质纳米笼如何自组装，可以在生物纳米技术的各个领域有重要的应用，如药物输送、生物医学成像和基因治疗。我们开发了一个模型来研究蛋白质亚基组装成具有不同大小和对称性的结构。使用蒙特卡罗模拟，我们得到了全局最低能量结构。我们的结果表明，包括外套蛋白的自发曲率、柔韧性和弯曲刚性在内的物理性质足以预测组装产物的大小、对称性和形状选择性。此外，基于热力学，我们讨论了组装实验中观察到的纳米笼的多态性。
