K+ and Na+ Conduction in Selective and Nonselective Ion Channels Via Molecular Dynamics Simulations

Simone Furini, Carmen Domene Nunez

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

Generations of scientists have been captivated by ion channels and how they control the workings of the cell by admitting ions from one side of the cell membrane to the other. Elucidating the molecular determinants of ion conduction and selectivity are two of the most fundamental issues in the field of biophysics. Combined with ongoing progress in structural studies, modeling and simulation have been an integral part of the development of the field. As of this writing, the relentless growth in computational power, the development of new algorithms to tackle the so-called rare events, improved force-field parameters, and the concomitant increasing availability of membrane protein structures, allow simulations to contribute even further, providing more-complete models of ion conduction and selectivity in ion channels. In this report, we give an overview of the recent progress made by simulation studies on the understanding of ion permeation in selective and nonselective ion channels.
Original languageEnglish
Pages (from-to)1737-1745
Number of pages9
JournalBiophysical Journal
Volume105
Issue number8
Early online date15 Oct 2013
DOIs
Publication statusPublished - 15 Oct 2013

Keywords

  • GATED SODIUM-CHANNEL, KCSA POTASSIUM CHANNEL, X-RAY-STRUCTURE, CRYSTAL-STRUCTURE, BINDING-SITES, PERMEATION, FILTER, MECHANISM, PORE, COORDINATION

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