Jakobsson E, Chiu S W
Department of Physiology and Biophysics, University of Illinois, Urbana 61801.
Biophys J. 1988 Oct;54(4):751-6. doi: 10.1016/S0006-3495(88)83012-1.
This paper shows how Brownian motion theory can be used to analyze features of individual ion trajectories in channels as calculated by molecular dynamics, and that its use permits more precise determinations of diffusion coefficients than would otherwise be possible. We also show how a consideration of trajectories of single particles can distinguish between effects due to the magnitude of the diffusion coefficient and effects due to barriers and wells in the potential profile, effects which can not be distinguished by consideration of average fluxes.
本文展示了布朗运动理论如何用于分析通过分子动力学计算得到的通道中单个离子轨迹的特征,并且其应用使得扩散系数的测定比其他方法更精确。我们还展示了如何通过考虑单个粒子的轨迹来区分由于扩散系数大小引起的效应和由于势垒和势阱在势能分布中引起的效应,而这些效应通过考虑平均通量是无法区分的。