Design of Multifunctional Nanoparticles

多功能纳米粒子的设计

• 批准号: 1944583
• 金额: --
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2017
• 资助国家: 英国
• 起止时间: 2017 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1944583
• 关键词: Design; Multifunctional; Nanoparticles

This project will involve theory and simulation to discover necessary and sufficient conditions for design of multifunctional nanoparticles using a coarse-grained approach. The conceptual and computational tools of energy landscape theory will be employed to characterise systems with competing funnels corresponding to locally stable morphologies. The competing structures will be designed so that external effects such as electric and magnetic fields or temperature and pressure can be applied to switch between them. The local rigid body framework will be exploited within the GMIN, OPTIM and PATHSAMPLE programs, along with flexible interparticle potentials, such as the PY model, which has previously been shown to support structures that range from shells to tubes. This framework will be extended to admit sites that can move within the underlying framework, providing a model of patchy particles where the patches can move over a well-defined surface.To optimise the functionality we will employ an extended Hamiltonian approach, where the additional degrees of freedom, corresponding to internal rearrangements of the building blocks, are treated on the same footing as the rigid body coordinates. This will involve both new theory and programming for the internal degrees of freedom.

该项目将包括理论和模拟，以发现使用粗粒度方法设计多功能纳米颗粒的充要条件。能量景观理论的概念和计算工具将被用来描述具有与局部稳定形态相对应的竞争漏斗的系统。相互竞争的结构将被设计成可以施加电场和磁场或温度和压力等外部效应来在它们之间进行切换。GMIN、OPTIM和PATHSAMPLE程序将利用局部刚体框架以及灵活的粒子间势，例如PY模型，该模型以前已被证明支持从壳到管的各种结构。这个框架将扩展到允许在底层框架内移动的位置，提供了一个补丁粒子模型，其中补丁可以在定义良好的表面上移动。为了优化功能，我们将使用扩展的哈密顿方法，其中与构建块的内部重新排列相对应的附加自由度与刚体坐标在相同的基础上处理。这将涉及到内部自由度的新理论和编程。

项目成果

Anaerobic, NADH-Dependent Haem Breakdown in a Family of Haemoproteins

血红素蛋白家族中厌氧、NADH 依赖性血红素分解

• DOI: 10.17863/cam.80344
• 发表时间: 2022
• 作者: Keith A