Skip to content Skip to navigation
University of Warwick
  • Study
  • |
  • Research
  • |
  • Business
  • |
  • Alumni
  • |
  • News
  • |
  • About

University of Warwick
Publications service & WRAP

Highlight your research

  • WRAP
    • Home
    • Search WRAP
    • Browse by Warwick Author
    • Browse WRAP by Year
    • Browse WRAP by Subject
    • Browse WRAP by Department
    • Browse WRAP by Funder
    • Browse Theses by Department
  • Publications Service
    • Home
    • Search Publications Service
    • Browse by Warwick Author
    • Browse Publications service by Year
    • Browse Publications service by Subject
    • Browse Publications service by Department
    • Browse Publications service by Funder
  • Help & Advice
University of Warwick

The Library

  • Login
  • Admin

Dynamics of ions in the selectivity filter of the KcsA channel

Tools
- Tools
+ Tools

Cosseddu, Salvatore M., Khovanov, I. A., Allen, M. P., Rodger, P. Mark, Luchinsky, Dmitri G. and McClintock, P. V. E. (2013) Dynamics of ions in the selectivity filter of the KcsA channel. European Physical Journal - Special Topics, Volume 222 (Number 10). pp. 2595-2605. doi:10.1140/epjst/e2013-02040-9

[img]
Preview
Text
WRAP_Khovanov_Dynamics_1307.8298v1.pdf - Submitted Version

Download (696Kb) | Preview
Official URL: http://dx.doi.org/10.1140/epjst/e2013-02040-9

Request Changes to record.

Abstract

The statistical and dynamical properties of ions in the selectivity filter of the KcsA ion channel are considered on the basis of molecular dynamics (MD) simulations of the KcsA protein embedded in a lipid membrane surrounded by an ionic solution. A new approach to the derivation of a Brownian dynamics (BD) model of ion permeation through the filter is discussed, based on unbiased MD simulations. It is shown that depending on additional assumptions, ion’s dynamics can be described either by under-damped Langevin equation with constant damping and white noise or by Langevin equation with a fractional memory kernel. A comparison of the potential of the mean force derived from unbiased MD simulations with the potential produced by the umbrella sampling method demonstrates significant differences in these potentials. The origin of these differences is an open question that requires further clarifications.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science > Chemistry
Faculty of Science > Engineering
Faculty of Science > Physics
Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH): Molecular dynamics, Ions, Langevin equations
Journal or Publication Title: European Physical Journal - Special Topics
Publisher: Springer
ISSN: 1951-6355
Official Date: October 2013
Dates:
DateEvent
October 2013Published
Volume: Volume 222
Number: Number 10
Page Range: pp. 2595-2605
DOI: 10.1140/epjst/e2013-02040-9
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: EP/G070660/1 (EPSRC), EP/K000128/1 (EPSRC)
Related URLs:
  • Other Repository

Request changes or add full text files to a record

Repository staff actions (login required)

View Item View Item

Downloads

Downloads per month over past year

View more statistics

twitter

Email us: wrap@warwick.ac.uk
Contact Details
About Us