ArticleBiophysical journal2005
Ion transport through membrane-spanning nanopores studied by molecular dynamics simulations and continuum electrostatics calculations.
Article in Biophysical journal, 2005. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 47 papers.
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Who cites it
47 citing papers in PubMed, 193 citations in OpenAlex.
- Molecular dynamics of electric field enhanced water permeation through N-doped graphene.Journal of molecular modeling · 2026Article
- Absence of Hofmeister Selectivity in Hydrophobic Ion-Exchanger Nanopores.Analytical chemistry · 2025Article
- Molecular transport enhancement in pure metallic carbon nanotube porins.Nature materials · 2024Article
- High-resolution discrimination of homologous and isomeric proteinogenic amino acids in nanopore sensors with ultrashort single-walled carbon nanotubes.Nature communications · 2023Article
- Fluids and Electrolytes under Confinement in Single-Digit Nanopores.Chemical reviews · 2023Review
- Modulation of the IBBA advances · 2023Article
- Desalination Potential of Aquaporin-Inspired Functionalization of Carbon Nanotubes: Bridging Between Simulation and Experiment.ACS applied materials & interfaces · 2022Article
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- Electrophysiological Properties from Computations at a Single Voltage: Testing Theory with Stochastic Simulations.Entropy (Basel, Switzerland) · 2021Article
- Advantages, limitations, and future suggestions in studying graphene-based desalination membranes.RSC advances · 2021Review
- Ion Selectivity of Water Molecules in Subnanoporous Liquid-Crystalline Water-Treatment Membranes: A Structural Study of Hydrogen Bonding.Angewandte Chemie (International ed. in English) · 2020Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Integral Representation of Electrostatic Interactions inside a Lipid Membrane.Molecules (Basel, Switzerland) · 2020Article
- Computational Nanoscopy of Tight Junctions at the Blood-Brain Barrier Interface.International journal of molecular sciences · 2019Review
- Fabrication and characterization of zeolitic imidazolate framework-embedded cellulose acetate membranes for osmotically driven membrane process.Scientific reports · 2019Article
- Oriented chiral water wires in artificial transmembrane channels.Science advances · 2018Article
- Validity of the Electrodiffusion Model for Calculating Conductance of Simple Ion Channels.The journal of physical chemistry. B · 2017Article
- Stability and dynamics of membrane-spanning DNA nanopores.Nature communications · 2017Article
- Functional Annotation of Ion Channel Structures by Molecular Simulation.Structure (London, England : 1993) · 2016Article
- Pore size matters for potassium channel conductance.The Journal of general physiology · 2016Review
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Narrow hydrophobic regions are a common feature of biological channels, with possible roles in ion-channel gating. We study the principles that govern ion transport through narrow hydrophobic membrane pores by molecular dynamics simulation of model membranes formed of hexagonally packed carbon nanotubes. We focus on the factors that determine the energetics of ion translocation through such nonpolar nanopores and compare the resulting free-energy barriers for pores with different diameters corresponding to the gating regions in closed and open forms of potassium channels. Our model system also allows us to compare the results from molecular dynamics simulations directly to continuum electrostatics calculations. Both simulations and continuum calculations show that subnanometer wide pores pose a huge free-energy barrier for ions, but a small increase in the pore diameter to approximately 1 nm nearly eliminates that barrier. We also find that in those wider channels the ion mobility is comparable to that in the bulk phase. By calculating local electrostatic potentials, we show that the long range Coulomb interactions of ions are strongly screened in the wide water-filled channels. Whereas continuum calculations capture the overall energetics reasonably well, the local water structure, which is not accounted for in this model, leads to interesting effects such as the preference of hydrated ions to move along the pore wall rather than through the center of the pore.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.