Modeling and Simulating Asymmetrical Conductance Changes in Gramicidin Pores

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2014-01-01

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Abstract

Gramicidin A is a small and well characterized peptide that forms an ion channel in lipid membranes. An important feature of gramicidin A (gA) pore is that its conductance is affected by the electric charges near the its entrance. This property has led to the application of gramicidin A as a biochemical sensor for monitoring and quantifying a number of chemical and enzymatic reactions. Here, a mathematical model of conductance changes of gramicidin A pores in response to the presence of electrical charges near its entrance, either on membrane surface or attached to gramicidin A itself, is presented. In this numerical simulation, a two dimensional computational domain is set to mimic the structure of a gramicidin A channel in the bilayer surrounded by electrolyte. The transport of ions through the channel is modeled by the Poisson-Nernst-Planck (PNP) equations that are solved by Finite Element Method (FEM). Preliminary numerical simulations of this mathematical model are in qualitative agreement with the experimental results in the literature. In addition to the model and simulations, we also present the analysis of the stability of the solution to the boundary conditions and the convergence of FEM method for the two dimensional PNP equations in our model.

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10.2478/mlbmb-2014-0003

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Xu, S, M Chen, S Majd, X Yue and C Liu (2014). Modeling and Simulating Asymmetrical Conductance Changes in Gramicidin Pores. Computational and Mathematical Biophysics, 2(1). pp. 34–55. 10.2478/mlbmb-2014-0003 Retrieved from https://hdl.handle.net/10161/28789.

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Xu

Shixin Xu

Assistant Professor of Mathematics at Duke Kunshan University

Shixin Xu is an Assistant Professor of Mathematics.   His research interests are machine learning and data-driven models for diseases,  multiscale modeling of complex fluids, Neurovascular coupling, homogenization theory, and numerical analysis.  The current projects he is working on are

  • image data-based for the prediction of hemorrhagic transformation in acute ischemic stroke,
  • electrodynamics modeling of saltatory conduction along a myelinated axon
  • electrochemical modeling
  • fluid-structure interaction with mass transportation and reaction

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