Computational modeling of ion transport through nanopores.
Computational modeling of ion transport through nanopores.
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DOI：
10.1039/c2nr31024d
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发表时间：
2012-09
期刊：
影响因子：
6.7
通讯作者：
Niraj Modi;M. Winterhalter;U. Kleinekathöfer
中科院分区：
文献类型：
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作者：
Niraj Modi;M. Winterhalter;U. Kleinekathöfer
纳米级孔在生物系统中无处不在，而人造纳米孔的应用也越来越广泛。生物孔负责在由膜分隔的生物系统的不同区室之间传输各种离子和底物，而人造孔旨在模拟这种传输特性。作为一种实验方法，电生理学已被证明是利用离子电流测量作为检测探针来研究底物通过纳米孔传输的重要纳米分析工具。与孔隙类型（即生物或合成）以及研究目标（即模拟离子传输或电生理实验的细胞过程）无关，了解纳米级限制中离子的动力学变得越来越重要。为此，数值模拟已成为破译生物和人造纳米孔离子传输过程不可或缺的工具。本文概述了一般研究离子输运和特别计算离子电导的不同理论和计算方法。在适用的地方强调了现有方法及其应用的潜在新改进。此外，还给出了代表性示例，描述了通过生物和合成纳米孔的离子传输以及离子通道的高选择性。特别强调分子动力学模拟的使用，这些模拟已经证明了它们在原子水平上揭示离子传输特性的潜力。
Nanoscale pores are ubiquitous in biological systems while artificial nanopores are being fabricated for an increasing number of applications. Biological pores are responsible for the transport of various ions and substrates between the different compartments of biological systems separated by membranes while artificial pores are aimed at emulating such transport properties. As an experimental method, electrophysiology has proven to be an important nano-analytical tool for the study of substrate transport through nanopores utilizing ion current measurements as a probe for the detection. Independent of the pore type, i.e., biological or synthetic, and objective of the study, i.e., to model cellular processes of ion transport or electrophysiological experiments, it has become increasingly important to understand the dynamics of ions in nanoscale confinements. To this end, numerical simulations have established themselves as an indispensable tool to decipher ion transport processes through biological as well as artificial nanopores. This article provides an overview of different theoretical and computational methods to study ion transport in general and to calculate ion conductance in particular. Potential new improvements in the existing methods and their applications are highlighted wherever applicable. Moreover, representative examples are given describing the ion transport through biological and synthetic nanopores as well as the high selectivity of ion channels. Special emphasis is placed on the usage of molecular dynamics simulations which already have demonstrated their potential to unravel ion transport properties at an atomic level.