A Study of Brownian Dynamics Simulation for Ion Transport Through a Transmembrane Pore with a Molecular Adapter

作者：Lee Kyu Il; Toghraee Reza; Jakobsson Eric; Ravaioli Umberto^*

来源：Journal of Computational and Theoretical Nanoscience, 2010, 7(12): 2547-2554.

DOI：10.1166/jctn.2010.1641

• Ion Channel
• Brownian Dynamics Simulation
• alpha-Hemolysin
• beta-Cyclodextrin
• Diffusion Coefficient
• Ion Selectivity

This paper uses the coarse-grained Brownian dynamics simulation to study ion transport through a protein channel, alpha-Hemolysin, with a covalently-bonded molecular adapter, beta-Cyclodextrin. The goal is to understand the behavior of mobile ions in the pore region and develop a space-dependent model for the diffusion coefficients based only on structural information yielding currents in good agreement with experimental results. In addition, we develop a simple equivalent circuit model for channel conduction that uses a diode and a current source for each ion current component. This equivalent circuit introduces a new way to quantify ion selectivity based on the ratio of the characteristic conductance for cations and anions. The model provides a simple description of ion transport through alpha-Hemolysin with covalently bonded beta-Cyclodextrin which is suitable for possible applications in sensor design.

• 出版日期2010-12