A Simulative Model for the Analysis of Conduction Properties of Ion Channels Based on First-Principle Approaches
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A physical model and a simulation framework are proposed for the analysis of conduction properties of ion channels. The permeation path of ions along the channel is defined through the simultaneous occupancy of a set of individual ion binding sites within the pore identified from structural X-ray data and Molecular Dynamics (MD) simulations. All permitted elementary transitions between different channel configurations and their rate constants can be evaluated from the atomistic structure and MD data and are implemented into a statistical model which is then coded in a Monte Carlo simulator. Results for K ions permeating the KcsA channel are shown.
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- A Simulative Model for the Analysis of Conduction Properties of Ion Channels Based on First-Principle Approaches
Journal of Computational Electronics
Volume 4, Issue 1-2 , pp 171-174
- Cover Date
- Print ISSN
- Online ISSN
- Kluwer Academic Publishers
- Additional Links
- ion channels
- molecular dynamics
- statistical models
- Monte Carlo simulator
- Industry Sectors
- Author Affiliations
- 1. INFM-S3 Research Center and Dipartimento di Fisica, Università di Modena e Reggio Emilia, Italy
- 2. Dipartimento di Ingegneria Elettronica, Informatica e Sistemistica, Università di Bologna, Italy
- 3. INFM and Dipartimento di Scienze Biomediche, Università di Modena e Reggio Emilia, Italy
- 4. INFM and Scuola Internazionale Superiore di Studi Avanzati, Trieste, Italy