通过短杆菌肽的单质子传导框架模型。
Framework model for single proton conduction through gramicidin.
作者信息
Schumaker M F, Pomès R, Roux B
机构信息
Department of Pure and Applied Mathematics, Washington State University, Pullman, Washington 99164-3113, USA.
出版信息
Biophys J. 2001 Jan;80(1):12-30. doi: 10.1016/S0006-3495(01)75992-9.
Abstract
This paper describes a framework model for proton conduction through gramicidin; a model designed to incorporate information from molecular dynamics and use this to predict conductance properties. The state diagram describes both motion of an excess proton within the pore as well as the reorientation of waters within the pore in the absence of an excess proton. The model is constructed as the diffusion limit of a random walk, allowing control over the boundary behavior of trajectories. Simple assumptions about the boundary behavior are made, which allow an analytical solution for the proton current and conductance. This is compared with corresponding expressions from statistical mechanics. The random walk construction allows diffusing trajectories underlying the model to be simulated in a simple way. Details of the numerical algorithm are described.
摘要
本文描述了一种通过短杆菌肽进行质子传导的框架模型；该模型旨在整合来自分子动力学的信息，并利用这些信息预测传导特性。状态图描述了孔隙内过量质子的运动以及在没有过量质子时孔隙内水分子的重新定向。该模型构建为随机游走的扩散极限，允许控制轨迹的边界行为。对边界行为做出了简单假设，从而得到质子电流和电导率的解析解。将其与统计力学中的相应表达式进行了比较。随机游走结构使得可以简单地模拟模型所基于的扩散轨迹。文中描述了数值算法的细节。
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