{"title":"Flux through membrane channel: linear transport vs. single-molecule approaches","authors":"Alexander M. Berezhkovskii, Sergey M. Bezrukov","doi":"10.1039/d4cp04109g","DOIUrl":null,"url":null,"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.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp04109g","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
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.
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.