Calculating Conductance of Ion Channels _ Linking Molecular Dynamics and Electrophysiology

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Wilson, Michael A.^1,2 ; Pohorille, Andrew^1,2

Department Pharmaceutical Chemistry, University of California, San Francisco

CA

94132, United States^1

Exobiology Branch, MS 239-4, NASA Ames Research Center, Moffett Field

CA

94035, United States^2

关键词: Applied field;    Current voltage;    Electrodiffusion;    Ion channel;    Ion currents;    Molecular dynamics computer simulations;    Synthetic peptide;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012009/pdf
DOI  :  10.1088/1742-6596/574/1/012009

来源: IOP

【 摘 要 】

Molecular dynamics computer simulations were combined with an electrodiffusion model to compute conduction of simple ion channels. The main assumptions of the model, and the consistency, efficiency and accuracy of the ion current calculations were tested and found satisfactory. The calculated current-voltage dependence for a synthetic peptide channel is in agreement with experiments and correctly captures the asymmetry of current with respect to applied field.