ArticleThe journal of physical chemistry. B2010
Ion selectivity of alpha-hemolysin with beta-cyclodextrin adapter. II. Multi-ion effects studied with grand canonical Monte Carlo/Brownian dynamics simulations.
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 25 papers.
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Who cites it
25 citing papers in PubMed, 41 citations in OpenAlex.
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- Rapid and Accurate Determination of Nanopore Ionic Current Using a Steric Exclusion Model.ACS sensors · 2019Article
- Membrane Position Dependency of the pKThe Journal of membrane biology · 2018Article
- Gating of Connexin Channels by transjunctional-voltage: Conformations and models of open and closed states.Biochimica et biophysica acta. Biomembranes · 2018Review
- Validity of the Electrodiffusion Model for Calculating Conductance of Simple Ion Channels.The journal of physical chemistry. B · 2017Article
- Magic angle spinning nuclear magnetic resonance characterization of voltage-dependent anion channel gating in two-dimensional lipid crystalline bilayers.Biochemistry · 2015Article
- Computational investigation of cholesterol binding sites on mitochondrial VDAC.The journal of physical chemistry. B · 2014Article
- Review
- Molecular dynamics simulations of membrane proteins under asymmetric ionic concentrations.The Journal of general physiology · 2013Article
- The carboxyl terminal residues 220-283 are not required for voltage gating of a chimeric connexin32 hemichannel.Biophysical journal · 2013Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Voltage-dependent conformational changes in connexin channels.Biochimica et biophysica acta · 2012Review
- BROMOC-D: Brownian Dynamics/Monte-Carlo Program Suite to Study Ion and DNA Permeation in Nanopores.Journal of chemical theory and computation · 2012Article
- Molecular dynamics simulations of the Cx26 hemichannel: insights into voltage-dependent loop-gating.Biophysical journal · 2012Article
- Predicting the DNA sequence dependence of nanopore ion current using atomic-resolution Brownian dynamics.The journal of physical chemistry. C, Nanomaterials and interfaces · 2012Article
- Web interface for Brownian dynamics simulation of ion transport and its applications to beta-barrel pores.Journal of computational chemistry · 2012Article
- Molecular dynamics simulations of the Cx26 hemichannel: evaluation of structural models with Brownian dynamics.The Journal of general physiology · 2011Article
- Ion selectivity in channels and transporters.The Journal of general physiology · 2011Review
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
In a previous study of ion selectivity of alpha-hemolysin (alphaHL) in complex with beta-cyclodextrin (betaCD) adapter, we calculated the potential of mean force (PMF) and characterized the self-diffusion coefficients of isolated K(+) and Cl(-) ions using molecular dynamics simulations (Y. Luo et al., "Ion Selectivity of alpha-Hemolysin with beta-Cyclodextrin Adapter: I. Single Ion Potential of Mean Force and Diffusion Coefficient"). In the present effort, these results pertaining to single isolated ions in the wide aqueous pore are extended to take into account multi-ion effects. The grand canonical Monte Carlo/Brownian dynamics (GCMC/BD) algorithm is used to simulate ion currents through the wild-type alphaHL ion channel, as well as two engineered alphaHL mutants, with and without the cyclic oligosaccaride betaCD lodged in the lumen of the pore. The GCMC/BD current-voltage curves agree well with experimental results and show that betaCD increases the anion selectivity of alphaHL. Comparisons between multi-ion PMFs from GCMC/BD simulations and single-ion PMFs demonstrate that multi-ion effects and pore shape are crucial for explaining this behavior. It is concluded that the narrow betaCD adapter increases the anion selectivity of alphaHL because it reduces the pore radius locally, which decreases the ionic screening and the dielectric shielding of the strong electrostatic field induced by a nearby ring of positively charged alphaHL side chains.
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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.