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

在现有的实验技术的最新进展，以合成纳米粒子从各种各样的起始材料，并具有可控的几何形状，尺寸分布和表面化学打开newplexities在使用这些纳米粒子的药物输送，成像和作为抗菌剂。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，人造纳米粒子和纳米物体，如水中的塑料纳米粒子和空气中的烟尘，被认为是对全球环境、海洋生物和人类健康的迅速加剧的威胁。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，特别是与生物膜相互作用，作为细胞的防御屏障。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，为这种理解提供了一种全面的方法。特别是，分子模拟将被用来解释最近观察到的工程二氧化硅纳米粒子和细胞膜的行为的特定模式;从分子模拟获得的见解，然后可以用来合理化的纳米粒子的设计与特定的相互作用特性，并指导实验工作在理解常见的纳米污染物的相互作用机制。

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.