Ionic Coulomb blockade oscillations and the physical origins of permeation, selectivity, and their mutation transformations in biological ion channels

Lead Research Organisation: University of Warwick

Abstract

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Publications

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Barabash ML (2021) Field-Dependent Dehydration and Optimal Ionic Escape Paths for C2N Membranes. in The journal of physical chemistry. B

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Guardiani C (2017) Sodium Binding Sites and Permeation Mechanism in the NaChBac Channel: A Molecular Dynamics Study. in Journal of chemical theory and computation

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Barabash M (2021) Origin and control of ionic hydration patterns in nanopores in Communications Materials

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Guardiani C (2019) Different roles for aspartates and glutamates for cation permeation in bacterial sodium channels. in Biochimica et biophysica acta. Biomembranes

 
Description Proposal for a Tier 2 Centre - HPC Midlands Plus
Amount £3,200,000 (GBP)
Funding ID EP/P020232/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 12/2016 
End 06/2021
 
Title New computational structure of NaChBac ion channel 
Description A pore subdomain of NaChBac ion channel from Bacillus halodurans has been developed via homology modelling 
Type Of Material Computer model/algorithm 
Year Produced 2017 
Provided To Others? Yes  
Impact Reseach community has been provided by a computational model which can be used for establishing links and understanding with a large volume of experimental data related to the NaChBac channel. 
URL http://wrap.warwick.ac.uk/84894
 
Description HPC Midland Plus Athena 
Organisation HPC Midlands Plus
Sector Public 
PI Contribution Our research team has developed simulation framework for modelling ion channels and analyzing the outcome
Collaborator Contribution The partner is providing infrastructure, resources and technical support for simulations
Impact 2 papers has resulted from this collaboration
Start Year 2017
 
Description Lancaster Theory and Experiment 
Organisation Lancaster University
Department Department of Physics
Country United Kingdom 
Sector Academic/University 
PI Contribution Warwick University contributed molecular dynamics simulations of the ion channels. Warwick and Lancaster each contributed expertise in stochastic nonlinear dynamics and analysis of experimental data.
Collaborator Contribution Lancaster University mostly contributed expertise in the analytic theory of biological ion channels, coupled with Brownian dynamics simulations of the permeation process and conduct experimental investigation of permeation and selectivity in ion channels and their mutants. Lancaster and Warwick each contributed expertise in stochastic nonlinear dynamics.
Impact Some 10 Lancaster/Warwick joint scientific papers have been published. the main impact of the joint work has been in scientific progress.
Start Year 2015
 
Description Lancaster Theory and Experiment 
Organisation Lancaster University
Department Division of Biomedical and Life Sciences
Country United Kingdom 
Sector Academic/University 
PI Contribution Warwick University contributed molecular dynamics simulations of the ion channels. Warwick and Lancaster each contributed expertise in stochastic nonlinear dynamics and analysis of experimental data.
Collaborator Contribution Lancaster University mostly contributed expertise in the analytic theory of biological ion channels, coupled with Brownian dynamics simulations of the permeation process and conduct experimental investigation of permeation and selectivity in ion channels and their mutants. Lancaster and Warwick each contributed expertise in stochastic nonlinear dynamics.
Impact Some 10 Lancaster/Warwick joint scientific papers have been published. the main impact of the joint work has been in scientific progress.
Start Year 2015