ArticleJournal of biological physics2016
Molecular dynamics simulation of water permeation through the alpha-hemolysin channel.
Article in Journal of biological physics, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- Article
- Article
- Pore Formation by Amyloid-like Peptides: Effects of the Nonpolar-Polar Sequence Pattern.ACS chemical neuroscience · 2024Article
- Cholesterol inhibits oxygen permeation through biological membranes: mechanism against double-bond peroxidation.RSC advances · 2024Article
- Dawn of a New Era for Membrane Protein Design.Biodesign research · 2022Review
- Nanocomposite of Fullerenes and Natural Rubbers: MARTINI Force Field Molecular Dynamics Simulations.Polymers · 2021Article
- Role of cholesterol flip-flop in oxidized lipid bilayers.Biophysical journal · 2021Article
- Article
- Water in Nanopores and Biological Channels: A Molecular Simulation Perspective.Chemical reviews · 2020Review
- Dependence of fullerene aggregation on lipid saturation due to a balance between entropy and enthalpy.Scientific reports · 2019Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The alpha-hemolysin (AHL) nanochannel is a non-selective channel that allows for uncontrolled transport of small molecules across membranes leading to cell death. Although it is a bacterial toxin, it has promising applications, ranging from drug delivery systems to nano-sensing devices. This study focuses on the transport of water molecules through an AHL nanochannel using molecular dynamics (MD) simulations. Our results show that AHL can quickly transport water across membranes. The first-passage time approach was used to estimate the diffusion coefficient and the mean exit time. To study the energetics of transport, the potential of mean force (PMF) of a water molecule along the AHL nanochannel was calculated. The results show that the energy barriers of water permeation across a nanopore are always positive along the channel and the values are close to thermal energy (kBT). These findings suggest that the observed quick permeation of water is due to small energy barriers and a hydrophobic inner channel surface resulting in smaller friction. We speculate that these physical mechanisms are important in how AHL causes cell death.
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