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A kinetic Monte Carlo simulation study of inositol 1,4,5-trisphosphate receptor (IP3R) calcium release channel

Paper ID Volume ID Publish Year Pages File Format Full-Text
15490 1417 2007 11 PDF Available
Title
A kinetic Monte Carlo simulation study of inositol 1,4,5-trisphosphate receptor (IP3R) calcium release channel
Abstract

Most of the previously theoretical studies about the stochastic nature of the IP3R calcium release channel gating use the chemical master equation (CME) approach. Because of the limitations of this approach we have used a stochastic simulation algorithm (SSA) presented by Gillespie. A single subunit of De Young–Keizer (DYK) model was simulated using Gillespie algorithm. The model has been considered in its complete form with eight states. We investigate the conditions which affect the open state of the model. Calcium concentrations were the subject of fluctuation in the previous works while in this study the population of the states is the subject of stochastic fluctuations. We found out that decreasing open probability is a function of Ca2+ concentration in fast time domain, while in slow time domain it is a function of IP3 concentration. Studying the population of each state shows a time dependent reaction pattern in fast and medium time domains (10−4 and 10−3 s). In this pattern the state of X0 1 0 has a determinative role in selecting the open state path. Also, intensity and frequency of fluctuations and Ca2+ inhibitions have been studied. The results indicate that Gillespie algorithm can be a better choice for studying such systems, without using any approximation or elimination while having acceptable accuracy. In comparison with the chemical master equation, Gillespie algorithm is also provides a wide area for studying biological systems from other points of view.

Keywords
Ion channel; De Young–Keizer model; Stochastisity; Gillespie algorithm; Monte Carlo; Complex reactions
First Page Preview
A kinetic Monte Carlo simulation study of inositol 1,4,5-trisphosphate receptor (IP3R) calcium release channel
Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 31, Issue 2, April 2007, Pages 99–109
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering