Ion transport mechanism in ClC-type channel protein under complex electrostatic potential |
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Authors: | Tao Yu Xu Guo Xuan Ke Jianping Sang |
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Affiliation: | 1.Department of Physics,Jianghan University,Hubei,China;2.School of Physics and Technology,Wuhan University,Hubei,China |
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Abstract: | In order to illustrate the ion transport mechanism of chloride channel (ClC) protein, a type of ClC protein, ClC-ec1, from Escherichia coli is embedded into an explicit membranewater system by using software VMD. Then a parallel molecular dynamics (MD) simulation is employed to equilibrate the ClC-ec1 structure for 27.5 ns at temperature 298.15 K. Based on this equilibrated structure, we compute the channel geometric size variation and electrostatic potential distribution along the channel. Meanwhile, Cl- transport process is simulated using oriented random walk method under variable external potential. The simulation result shows that Cl- transport velocity depends on the width of the narrowest channel region. Mutation of negative glutamate E148 can produce positive potential, which is beneficial for Cl- transport, around external Cl- binding region in the channel. The simulated current-voltage curves about Cl- transporting in ClC-ec1 protein agree with Jayaram’s experimental results. |
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