Flux through membrane channel: linear transport vs. single-molecule approaches

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL Physical Chemistry Chemical Physics Pub Date : 2025-01-09 DOI:10.1039/D4CP04109G
Alexander M. Berezhkovskii and Sergey M. Bezrukov
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Abstract

One of the most subtle steps in the single-molecule approach to the flux through the membrane channel, which uses the one-dimensional Smoluchowski equation, is to describe the molecule's “behavior” at the contacts between the channel openings and the bulk. Earlier, to handle this issue, we introduced the so-called “radiation boundary conditions” that account for the interplay between the two types of trajectories of the molecules starting at the openings, specifically, the ones that eventually return to the channel and the ones that escape to infinity. The latter trajectories represent the true translocation events on the condition that initially the molecule entered the channel from the opposite side. Here, we demonstrate that the single molecule approach based on the one-dimensional Smoluchowski equation with radiation boundary conditions leads to the same expression for the flux through the channel as the conventional approach based on the linear transport theory.

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通过膜通道的通量:线性传输与单分子方法
利用一维斯摩鲁霍夫斯基方程,用单分子方法研究通过膜通道的通量,其中最微妙的步骤之一是描述分子在通道开口和体体接触处的“行为”。早些时候,为了解决这个问题,我们引入了所谓的“辐射边界条件”,它解释了从开口开始的两种分子轨迹之间的相互作用,特别是那些最终返回通道的分子和那些逃逸到无限远的分子。后一种轨迹代表了真正的易位事件,条件是分子最初从相反的一侧进入通道。在这里,我们证明了基于带辐射边界条件的一维Smoluchowski方程的单分子方法可以得到与基于线性输运理论的传统方法相同的通道通量表达式。
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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