Home > Publications database > Insights into the function of ion channels by computational electrophysiology simulations > print

001     810120
005     20210129223316.0
024 7 _ |a 10.1016/j.bbamem.2016.02.006
|2 doi
024 7 _ |a 0005-2736
|2 ISSN
024 7 _ |a 1879-2642
|2 ISSN
024 7 _ |a WOS:000377233200017
|2 WOS
024 7 _ |a altmetric:5576562
|2 altmetric
024 7 _ |a pmid:26874204
|2 pmid
037 _ _ |a FZJ-2016-02995
041 _ _ |a English
082 _ _ |a 570
100 1 _ |a Kutzner, Carsten
|0 P:(DE-HGF)0
|b 0
245 _ _ |a Insights into the function of ion channels by computational electrophysiology simulations
260 _ _ |a Amsterdam
|c 2016
|b Elsevier
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1465479049_15380
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a Ion channels are of universal importance for all cell types and play key roles in cellular physiology and pathology. Increased insight into their functional mechanisms is crucial to enable drug design on this important class of membrane proteins, and to enhance our understanding of some of the fundamental features of cells. This review presents the concepts behind the recently developed simulation protocol Computational Electrophysiology (CompEL), which facilitates the atomistic simulation of ion channels in action. In addition, the review provides guidelines for its application in conjunction with the molecular dynamics software package GROMACS. We first lay out the rationale for designing CompEL as a method that models the driving force for ion permeation through channels the way it is established in cells, i.e., by electrochemical ion gradients across the membrane. This is followed by an outline of its implementation and a description of key settings and parameters helpful to users wishing to set up and conduct such simulations. In recent years, key mechanistic and biophysical insights have been obtained by employing the CompEL protocol to address a wide range of questions on ion channels and permeation. We summarize these recent findings on membrane proteins, which span a spectrum from highly ion-selective, narrow channels to wide diffusion pores. Finally we discuss the future potential of CompEL in light of its limitations and strengths. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.
536 _ _ |a 551 - Functional Macromolecules and Complexes (POF3-551)
|0 G:(DE-HGF)POF3-551
|c POF3-551
|f POF III
|x 0
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a Köpfer, David A.
|0 P:(DE-HGF)0
|b 1
700 1 _ |a Machtens, Jan-Philipp
|0 0000-0003-1673-8571
|b 2
700 1 _ |a de Groot, Bert L.
|0 P:(DE-HGF)0
|b 3
700 1 _ |a Song, Chen
|0 P:(DE-HGF)0
|b 4
700 1 _ |a Zachariae, Ulrich
|0 P:(DE-HGF)0
|b 5
|e Corresponding author
773 _ _ |a 10.1016/j.bbamem.2016.02.006
|g Vol. 1858, no. 7, p. 1741 - 1752
|0 PERI:(DE-600)2209384-9
|n 7 B
|p 1741 - 1752
|t Biochimica et biophysica acta / Biomembranes
|v 1858
|y 2016
|x 0005-2736
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.pdf
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.gif?subformat=icon
|x icon
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.jpg?subformat=icon-1440
|x icon-1440
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.jpg?subformat=icon-180
|x icon-180
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.jpg?subformat=icon-640
|x icon-640
|y Restricted
856 4 _ |u https://juser.fz-juelich.de/record/810120/files/1-s2.0-S0005273616300360-main.pdf?subformat=pdfa
|x pdfa
|y Restricted
909 C O |o oai:juser.fz-juelich.de:810120
|p VDB
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 2
|6 0000-0003-1673-8571
913 1 _ |a DE-HGF
|b Key Technologies
|l BioSoft – Fundamentals for future Technologies in the fields of Soft Matter and Life Sciences
|1 G:(DE-HGF)POF3-550
|0 G:(DE-HGF)POF3-551
|2 G:(DE-HGF)POF3-500
|v Functional Macromolecules and Complexes
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
914 1 _ |y 2016
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1030
|2 StatID
|b Current Contents - Life Sciences
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b BBA-BIOMEMBRANES : 2014
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
915 _ _ |a No Authors Fulltext
|0 StatID:(DE-HGF)0550
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1050
|2 StatID
|b BIOSIS Previews
915 _ _ |a Nationallizenz
|0 StatID:(DE-HGF)0420
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Thomson Reuters Master Journal List
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)ICS-4-20110106
|k ICS-4
|l Zelluläre Biophysik
|x 0
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)ICS-4-20110106
981 _ _ |a I:(DE-Juel1)IBI-1-20200312

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21