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Molecular dynamics simulation of chloride ion channels (CIC)

Molecular dynamics simulation of chloride ion channels (CIC). Hongmei Liu, Cynthia Jameson and Sohail Murad , Chemical Engineering Department Prime Grant Support: US National Science Foundation. Need for understanding transport of ions in biological membranes

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Molecular dynamics simulation of chloride ion channels (CIC)

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  1. Molecular dynamics simulation of chloride ion channels (CIC) Hongmei Liu, Cynthia Jameson and SohailMurad, Chemical Engineering Department Prime Grant Support: US National Science Foundation • Need for understanding transport of ions in biological membranes • Understand the conduction mechanism of chloride ions in simpler models of ClC. • Explain the permeation mechanisms of ions in such ClC ion channels. • Validate our models with the experimental results, and then extend studies to more complex systems. • Use molecular simulations to model the permeation of ions in chloride ion channels. • Examine the effects of the architecture of the tube surface on the water molecules in the tube. • Determine reorientation correlation times of water molecules of the first hydration shell of the ions in ion channels and in the bulk solution. • Explained the molecular basis of conduction mechanisms of ions in ClC. • Used this improved understanding to predict behavior of ions in ClC. • Used molecular simulation to explain the permeation mechanism of ions in ClC.

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