Molecular Simulation and Experimental Studies of Interactions between Nanoparticles and Biological Membranes

从各种起始材料合成纳米颗粒，并控制几何形状、尺寸分布和表面化学的现有实验技术的最新进展，为将这些纳米颗粒用于药物输送、成像和抗菌剂开辟了新的机会。合理设计具有可编程功能的多功能纳米颗粒需要了解它们如何与细胞膜相互作用。另一方面，人类制造的纳米粒子和纳米物体，如水中的塑料纳米粒子和空气中的煤烟，被认为对全世界的环境、海洋生物和人类健康构成了迅速加剧的威胁。准确评估日常环境中与这些纳米物体相关的风险还需要详细了解它们如何与细胞相互作用，特别是与作为细胞防御屏障的生物膜相互作用。该项目通过将大规模粗粒度分子动力学模拟与实验研究和表征相结合，提供了一种全面的方法来理解这一点。特别是，分子模拟将用于解释最近观察到的工程二氧化硅纳米颗粒和细胞膜的特定行为模式；从分子模拟中获得的见解可以用于合理设计具有特定相互作用特性的纳米颗粒，并指导理解常见纳米污染物相互作用机制的实验工作。

Recent advances in the available experimental techniques to synthesize nanoparticles from a variety of starting materials and with a controlled geometry, size distribution and surface chemistry opened newpportunities in using these nanoparticles for drug delivery, imaging and as antimicrobial agents. Rational design of multifunctional nanoparticles with programmable functionalities requires understanding of how they interact with cell membranes. On the other hand, man-produced nanoparticles and nanoobjects, such as plastic nanoparticles in water and soot in the air are considered as a rapidly aggravating threat to the environment, marine life, and human health worldwide. Accurate assessment of the risks, associated with these nanoobjects in everyday environment also requires detailed understanding of how they interact with cells and with biological membranes in particular, as the cell's defense barrier. This project offers a comprehensive approach to this understanding by combining large scale coarse-grained molecular dynamics simulation with experimental studies and characterization. In particular, molecular simulations will be used to explain specific patterns of behaviour recently observed for engineered silica nanoparticles and cell membranes; insights obtained from the molecular simulation can then be used to rationalize the design of nanoparticles with specific interaction characteristics and to guide the experimental effort in understanding the interaction mechanisms of common nanopollutants.