ArticleThe journal of physical chemistry. B2010
Ion selectivity of alpha-hemolysin with a beta-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficient.
Article in The journal of physical chemistry. B, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
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Who cites it
18 citing papers in PubMed, 42 citations in OpenAlex.
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- Dissecting current rectification through asymmetric nanopores.Biophysical journal · 2025Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents.Molecules (Basel, Switzerland) · 2022Review
- Membrane Position Dependency of the pKThe Journal of membrane biology · 2018Article
- Theoretical Study of the β-Cyclodextrin Inclusion Complex Formation of Eugenol in Water.Molecules (Basel, Switzerland) · 2018Article
- Magic angle spinning nuclear magnetic resonance characterization of voltage-dependent anion channel gating in two-dimensional lipid crystalline bilayers.Biochemistry · 2015Article
- Dual mechanism of ion permeation through VDAC revealed with inorganic phosphate ions and phosphate metabolites.PloS one · 2015Article
- Close encounters with DNA.Journal of physics. Condensed matter : an Institute of Physics journal · 2014Review
- Review
- Microsecond simulations of DNA and ion transport in nanopores with novel ion-ion and ion-nucleotides effective potentials.Journal of computational chemistry · 2014Article
- Ion diffusion coefficient measurements in nanochannels at various concentrations.Biomicrofluidics · 2014Article
- A Stabilized Finite Element Method for Modified Poisson-Nernst-Planck Equations to Determine Ion Flow Through a Nanopore.Communications in computational physics · 2014Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- BROMOC-D: Brownian Dynamics/Monte-Carlo Program Suite to Study Ion and DNA Permeation in Nanopores.Journal of chemical theory and computation · 2012Article
- Web interface for Brownian dynamics simulation of ion transport and its applications to beta-barrel pores.Journal of computational chemistry · 2012Article
- Ion selectivity in channels and transporters.The Journal of general physiology · 2011Review
- Brownian dynamics simulations of ion transport through the VDAC.Biophysical journal · 2011Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
The alpha-hemolysin (alphaHL) is a self-assembling exotoxin that binds to the membrane of a susceptible host cell and causes its death. Experimental studies show that electrically neutral beta-cyclodextrin (betaCD) can insert into the alphaHL channel and significantly increase its anion selectivity. To understand how betaCD can affect ion selectivity, molecular dynamics simulations and potential of mean force (PMF) calculations are carried out for different alphaHL channels with and without the betaCD adapter. A multiscale approach based on the generalized solvent boundary potential is used to reduce the size of the simulated system. The PMF profiles reveal that betaCD has no anion selectivity by itself but can increase the Cl(-) selectivity of the alphaHL channel when lodged into the pore lumen. Analysis shows that betaCD causes a partial desolvation of ions and affects the orientation of nearby charged residues. The ion selectivity appears to result from increased electrostatic interaction between the ion and the channel due to a reduction in dielectric shielding by the solvent. These observations suggest a reasonable explanation of the ion selectivity and provide important information for further ion channel modification.
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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.