Guardiani C, Cecconi F, Chiodo L, Cottone G, Malgaretti P, Maragliano L, Barabash M L, Camisasca G, Ceccarelli M, Corry B, Roth R, Giacomello A, Roux B
Dipartimento di Ingegneria Meccanica e Aerospaziale, Sapienza Università di Roma, Rome, Italy.
CNR - Istituto dei Sistemi Complessi, Rome, Italy and Istituto Nazionale di Fisica Nucleare, INFN, Roma1 section. 00185, Roma, Italy.
Adv Phys X. 2022;7(1). doi: 10.1080/23746149.2022.2080587.
Ion channels are fundamental biological devices that act as gates in order to ensure selective ion transport across cellular membranes; their operation constitutes the molecular mechanism through which basic biological functions, such as nerve signal transmission and muscle contraction, are carried out. Here, we review recent results in the field of computational research on ion channels, covering theoretical advances, state-of-the-art simulation approaches, and frontline modeling techniques. We also report on few selected applications of continuum and atomistic methods to characterize the mechanisms of permeation, selectivity, and gating in biological and model channels.
离子通道是基本的生物装置，起着闸门的作用，以确保离子选择性地跨细胞膜运输；它们的运作构成了执行诸如神经信号传递和肌肉收缩等基本生物功能的分子机制。在此，我们综述离子通道计算研究领域的最新成果，涵盖理论进展、最先进的模拟方法和前沿建模技术。我们还报告了连续介质方法和原子方法在表征生物通道和模型通道中的渗透、选择性和门控机制方面的一些选定应用。
