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Computational studies of transport in ion channels using metadynamics.

Abstract:

Molecular dynamics simulations have played a fundamental role in numerous fields of science by providing insights into the structure and dynamics of complex systems at the atomistic level. However, exhaustive sampling by standard molecular dynamics is in most cases computationally prohibitive, and the time scales accessible remain significantly shorter than many biological processes of interest. In particular, in the study of ion channels, realistic models to describe permeation and gating re...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1016/j.bbamem.2016.02.015

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Role:
Author
Biotechnology and Biological Sciences Research Council More from this funder
Publisher:
Elsevier Publisher's website
Journal:
Biochimica et Biophysica Acta (BBA) - Biomembranes Journal website
Volume:
1858
Issue:
7
Pages:
1733-1740
Publication date:
2016-02-15
Acceptance date:
2016-02-11
DOI:
ISSN:
1879-2642 and 0006-3002
Pmid:
26891818
Language:
English
Keywords:
Pubs id:
pubs:606126
UUID:
uuid:360108b2-c20b-40f1-aa3f-fe9000c8e021
Local pid:
pubs:606126
Deposit date:
2016-09-19

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