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Permeating disciplines: Overcoming barriers between molecular simulations and classical structure-function approaches in biological ion transport
Stockholm Univ, Dept Biochem & Biophys, Sci Life Lab, Box 1031, S-17121 Solna, Sweden..
Temple Univ, Dept Chem, Inst Computat Mol Sci, Philadelphia, PA 19122 USA..
(KTH Royal Inst Technol, Dept Theoret Phys, Sci Life Lab, Box 1031, S-17121 Solna, Sweden.)ORCID iD: 0000-0002-0828-3899
Johannes Gutenberg Univ Mainz, Inst Pharm & Biochem, Johann Joachim Bechenveg 30, D-55128 Mainz, Germany.;Goethe Univ Frankfurt, Ctr Biomol Magnet Resonance BMRZ, Max von Laue Str 9, D-60438 Frankfurt, Germany..
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2018 (English)In: Biochimica et Biophysica Acta - Biomembranes, ISSN 0005-2736, E-ISSN 1879-2642, Vol. 1860, no 4, p. 927-942Article, review/survey (Refereed) Published
Abstract [en]

Ion translocation across biological barriers is a fundamental requirement for life. In many cases, controlling this process for example with neuroactive drugs demands an understanding of rapid and reversible structural changes in membrane-embedded proteins, including ion channels and transporters. Classical approaches to electrophysiology and structural biology have provided valuable insights into several such proteins over macroscopic, often discontinuous scales of space and time. Integrating these observations into meaningful mechanistic models now relies increasingly on computational methods, particularly molecular dynamics simulations, while surfacing important challenges in data management and conceptual alignment. Here, we seek to provide contemporary context, concrete examples, and a look to the future for bridging disciplinary gaps in biological ion transport. This article is part of a Special Issue entitled: Beyond the Structure-Function Horizon of Membrane Proteins edited by Ute Hellmich, Rupak Doshi and Benjamin Mcllwain.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2018. Vol. 1860, no 4, p. 927-942
Keyword [en]
Ion transport, Ion channel, Molecular dynamics, Kinetic modeling, Structural biology, Electrophysiology
National Category
Biophysics
Identifiers
URN: urn:nbn:se:kth:diva-225284DOI: 10.1016/j.bbamem.2017.12.013ISI: 000426027600013PubMedID: 29258839Scopus ID: 2-s2.0-85038850462OAI: oai:DiVA.org:kth-225284DiVA, id: diva2:1194651
Note

QC 20180403

Available from: 2018-04-03 Created: 2018-04-03 Last updated: 2018-04-03Bibliographically approved

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