Detailed examination of a single conduction event in a potassium channel

Philip W. Fowler, Oliver Beckstein, Enrique Abad, Mark S P Sansom

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Although extensively studied, it has proved difficult to describe in detail how potassium ion channels conduct cations and water. We present a computational study that, by using stratified umbrella sampling, examines nearly an entire conduction event of the Kv1.2/2.1 paddle chimera and thereby identifies the expected stable configurations of ions and waters in the selectivity filter of the channel. We describe in detail the motions of the ions and waters during a conduction event, focusing on how waters and ions enter the filter, the rotation of water molecules inside the filter, and how potassium ions are coordinated as they move from a water to a protein environment. Finally, we analyze the small conformational changes undergone by the protein, showing that the stable configurations are most similar to the experimental crystal structure.

Original languageEnglish (US)
Pages (from-to)3104-3109
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume4
Issue number18
DOIs
StatePublished - Sep 19 2013

Keywords

  • action potential
  • electrophysiology
  • free energy
  • ion channels
  • molecular dynamics
  • potential of mean force

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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