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首页> 外文学位 >Use of the boundary element method in electrostatic modeling of the interaction between two blockers in sodium ion channels.
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Use of the boundary element method in electrostatic modeling of the interaction between two blockers in sodium ion channels.

机译：边界元方法在钠离子通道中两个阻滞剂之间相互作用的静电建模中的应用。

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摘要

The presence of positively-charged DEA molecules in the solution bathing the intracellular side of a sodium channel in a lipid bilayer, blocks the current through the channel. This blocking is inhibited by adding the positively-charged μ-conotoxin GIIIA derivative, R13Q, to the extracellular solution. The hypothesis that this inhibitory effect can be explained by electrostatic repulsion between two molecules is tested in this thesis.; For this purpose, the potential inside the channel due to the toxin molecule was calculated. Calculations were performed using a cylindrical geometry for the channel and spherical model of the R13Q-molecule under the mean field approximation for ionic solution. The Boundary Element Method was chosen, as it is more efficient for this problem then the typical finite difference methods. To implement the method, a program was written and tested on a variety of simple geometries.; Experiment shows that the probability for the DEA to be unbound increases when R13Q is bound at the extracellular end of the channel. Based on the experimental data and our calculated potential, an estimate of the position DEA adsorption site in the channel was obtained. This estimate is in reasonable agreement with the present understanding of the sodium channel structure, demonstrating that the method produces plausible results.
机译：溶液浸在脂质双层中钠通道的细胞内侧的溶液中带正电荷的DEA分子，阻止了通过通道的电流。通过将带正电的μ-芋螺毒素GIIIA衍生物R13Q添加到细胞外溶液中，可以抑制这种阻断。本论文验证了这种抑制作用可以通过两个分子之间的静电排斥来解释的假说。为此，计算了毒素分子在通道内产生的电势。在离子溶液的平均场近似下，使用圆柱几何形状对R13Q分子的通道和球形模型进行计算。选择了边界元法，因为它比一般的有限差分法对这个问题更有效。为了实现该方法，编写了程序，并在各种简单的几何形状上进行了测试。实验表明，当R13Q结合在通道的细胞外端时，DEA释放的可能性增加。根据实验数据和我们计算出的电势，获得通道中DEA吸附位置的估计值。该估计值与目前对钠通道结构的理解合理地吻合，表明该方法产生了合理的结果。

著录项

  • 作者

    Britvina, Tatiana.;

  • 作者单位

    University of Calgary (Canada).;

  • 授予单位 University of Calgary (Canada).;
  • 学科 Physics Molecular.; Biophysics General.
  • 学位 M.Sc.
  • 年度 2002
  • 页码 p.556
  • 总页数 128
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 分子物理学、原子物理学;
  • 关键词

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