Molecular dynamics simulation approaches to K channels: conformational flexibility and physiological function

Alessandro Grottesi, Carmen Domene Nunez, Shozeb Haider, Mark S. P. Sansom

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Molecular modeling and simulations enable extrapolation for the structure of bacterial potassium channels to the function of their mammalian homologues. Molecular dynamics simulations have revealed the concerted single-file motion of potassium ions and water molecules through the selectivity filter of K channels and the role of filter flexibility in ion permeation and in "fast gating." Principal components analysis of extended K channel simulations suggests that hinge-bending of pore-lining M2 (or S6) helices plays a key role in K channel gating. Based on these and other simulations, a molecular model for gating of inward rectifier K channel gating is presented.
Original languageEnglish
Pages (from-to)112-120
Number of pages9
JournalIEEE TRANSACTIONS ON NANOBIOSCIENCE
Volume4
Issue number1
DOIs
Publication statusPublished - 1 Mar 2005

Keywords

  • Animals, Cell Membrane, Cell Membrane Permeability, Humans, Ion Channel Gating, Kinetics, Membrane Potentials, Models, Biological, Models, Chemical, Motion, Porosity, Potassium Channels, Protein Conformation, Structure-Activity Relationship

Fingerprint Dive into the research topics of 'Molecular dynamics simulation approaches to K channels: conformational flexibility and physiological function'. Together they form a unique fingerprint.

Cite this