用于离子传输的仿生功能纳米通道分子模拟设计

项目名称： 用于离子传输的仿生功能纳米通道分子模拟设计

项目编号： No.21506178

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 贺仲金

作者单位： 湘潭大学

项目金额： 21万元

中文摘要： 生物离子通道蛋白具有优异的传质性能和多种功能，能以非常高的通透性和选择性快速传输离子，且对离子传输门控控制。然而，这些通道蛋白的力学性能较差，非生理环境下容易失活，严重限制其实际应用。因此，本项目拟通过模仿生物离子通道蛋白的关键结构和机制，将其离子选择性和门控功能移植到具有简单结构和良好力学性能的石墨烯纳米孔和碳纳米管。本项目采用分子模拟的方法，受钠离子通道NavAb、钾离子通道KcsA、细菌膜通道蛋白OprF和OmpA的关键结构启发，对石墨烯纳米孔和碳纳米管通道进行仿生修饰；通过纳米通道中离子水化、离子传输自由能和离子流量的模拟研究，对纳米通道的离子选择性或门控功能进行评价，揭示其结构-功能关系，并阐明其功能机制。本项目为仿生功能纳米通道的制备与开发提供指导，设计出选择性传输离子或对离子传输具有门控特性的仿生纳米通道，在用于离子分离的纳滤膜、离子传感器和纳流控装置等领域具有广泛的应用前景。

中文关键词： 生物离子通道；纳米通道；离子传输；仿生设计；分子模拟

英文摘要： Biological ion channel proteins have many excellent mass-transport properties and remarkable functions. These channel proteins fast transport ions with extremely high permeability and exquisite selectivity, moreover, they can control ion transport with their gates. However, the mechanical properties of these proteins are quite poor, and they often lose bioactivity when leaving the biological setting, which has limited their use in technological applications. Therefore, this project aims to transplant the ion selectivity and gating property of ion channel proteins to carbon nanotubes and graphene nanopores, which have much simpler structures and stronger mechanical properties, by mimicking the key structures and mechanisms of biological ion channels. In this project, based on molecular simulations, inspired by the key structures of sodium channel NavAb, potassium channel KcsA and bacterial channels OprF and OmpA, graphene nanopores and carbon nanotubes are modified with proper functional groups. Molecular dynamics simulations are performed to investigate ion hydration, free energy of ion transport and ionic flux in these designed nanochannels, to assess their ion selectivity and gating property. This project will reveal the relations between the structures of nanochannels and their functions, and shed light on the related mechanisms, which can provide guidance for the development of biomimetic functional nanochannels. Bio-inspired nanochannels designed in this project, which display ion selectivity and /or gating properties, have a wide range of potential applications, such as nanofiltration membranes for ion separation, ion sensors and nanofluidic devices.

英文关键词： biological ion channels;nanochannels;ion transport;biomimetic design;molecular simulation