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Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system
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10.1063/1.2748373
/content/aip/journal/jcp/127/2/10.1063/1.2748373
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2748373

Figures

Image of FIG. 1.
FIG. 1.

Schematic of a model ion channel. The whole system is composed of a lattice grand canonical Monte Carlo (LGCMC) region and two mean field (MF) regions. In the MF region I and II, the ions are described by the screening factor and the explicit ions appear only in the LGCMC region. The LGCMC region comprises two local control (LC) regions and one diffusion region. LC regions I and II in the LGCMC region are located at the bottom and the top , respectively.

Image of FIG. 2.
FIG. 2.

Reaction field energy calculations for 50 independent configurations taken from the basis-set expansion results and from the PB equation results for the model system. For the basis-set expansion method, both Eqs. (18) and (19) are used.

Image of FIG. 3.
FIG. 3.

Electrostatic potentials of the ions (ion field) and induced charges (reaction field) from the basis-set expansion method for three configurations: (a) configuration 27, (b) configuration 31, and (c) configuration 39. Comparison with the PB calculations is also shown.

Image of FIG. 4.
FIG. 4.

Ion current-voltage curves of the and ions from the KLGCMC/MF simulations in the model ion channel system in the case of . The bulk ion concentrations at the bottom and top are both . Comparison with the PNP calculations is also shown.

Image of FIG. 5.
FIG. 5.

(a) Electrostatic potentials due to the total, ions (ion field), induced charges (reaction field), and fixed dipoles on the channel (static field) and (b) and concentrations at . The membrane and channel dielectric constant and bulk ion concentrations are the same as in the previous figure. The dotted lines represent the boundaries between the LGCMC and MF regions at and the channel entrances at . Comparison with the PNP calculations is also shown. Note the semilogarithmic scale on the axis in (b).

Image of FIG. 6.
FIG. 6.

Ion current-voltage curves of the and ions from the KLGCMC/MF simulations in the model ion channel system in the case of . The bulk ion concentrations at the bottom and top are both . Comparison with the PNP results is also shown.

Image of FIG. 7.
FIG. 7.

(a) Electrostatic potentials due to the total, ions (ion field), induced charges (reaction field), and fixed dipoles on the channel (static field) and (b) and concentrations at . The membrane and channel dielectric constant and bulk ion concentrations are the same as in the previous figure. The dotted lines represent the boundaries between the LGCMC and MF regions at and the channel entrances at . Comparison with the PNP calculations is also shown. Note the semilogarithmic scale on the axis in (b).

Image of FIG. 8.
FIG. 8.

Ion current-voltage curves for the and ions from the KLGCMC/MF simulations in the model ion channel system in the case of . The bulk ion concentrations at the bottom and top are and , respectively. Comparison with the PNP results is also shown.

Image of FIG. 9.
FIG. 9.

(a) Electrostatic potentials due to the total, ions (ion field), induced charges (reaction field), and fixed dipoles on the channel (static field) and (b) and concentrations at . The membrane and channel dielectric constant and bulk ion concentrations are the same as in the previous figure. The dotted lines represent the boundaries between the LGCMC and MF regions at and the channel entrances at . Comparison with the PNP calculations is also shown. Note the semilogarithmic scale on the axis in (b).

Image of FIG. 10.
FIG. 10.

Ion current-voltage curves of the and ions from the KLGCMC/MF simulations in the model ion channel system in the case of . The bulk ion concentrations at the bottom and top are and , respectively. Comparison with the PNP calculations is also shown.

Image of FIG. 11.
FIG. 11.

(a) Electrostatic potentials due to the total, ions (ion field), induced charges (reaction field), and fixed dipoles on the channel (static field) and (b) and concentrations at . The membrane and channel dielectric constant and bulk ion concentrations are the same as in the previous figure. The dotted lines represent the boundaries between the LGCMC and MF regions at and the channel entrances at . Comparison with the PNP calculations is also shown. Note the semilogarithmic scale on the axis in (b).

Tables

Generic image for table
Table I.

Ion parameters.

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/content/aip/journal/jcp/127/2/10.1063/1.2748373
2007-07-13
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Kinetic lattice grand canonical Monte Carlo simulation for ion current calculations in a model ion channel system
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2748373
10.1063/1.2748373
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