title: K(+) and Na(+) conduction in selective and nonselective ion channels via molecular dynamics simulations.
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.
authors.affiliation: Department of Medical Biotechnology, University of Siena, Siena, Italy.
authors.forename: Simone
authors.initials: S
authors.lastname: Furini
authors.forename: Carmen
authors.initials: C
authors.lastname: Domene
mesh_terms: D015640:Ion Channel Gating; D056004:Molecular Dynamics Simulation; D011188:Potassium / Q000378:metabolism*; D015221:Potassium Channels / Q000737:chemistry / Q000378:metabolism*; D012964:Sodium / Q000378:metabolism*; D015222:Sodium Channels / Q000737:chemistry / Q000378:metabolism*
chemical_list: D015221:Potassium Channels; D015222:Sodium Channels; D012964:Sodium; D011188:Potassium