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The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study
We provide a high resolution, all-atom, femto-second molecular dynamics (MD) simulation of the passage of K(+) ions and H(2)O molecules through the selectivity filter of the KcsA potassium ion channel, based on first principle physical methods. Our results show that a change in the length of the sel...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9780881/ https://www.ncbi.nlm.nih.gov/pubmed/36557090 http://dx.doi.org/10.3390/membranes12121183 |
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author | Summhammer, Johann Sulyok, Georg Bernroider, Gustav Cocchi, Massimo |
author_facet | Summhammer, Johann Sulyok, Georg Bernroider, Gustav Cocchi, Massimo |
author_sort | Summhammer, Johann |
collection | PubMed |
description | We provide a high resolution, all-atom, femto-second molecular dynamics (MD) simulation of the passage of K(+) ions and H(2)O molecules through the selectivity filter of the KcsA potassium ion channel, based on first principle physical methods. Our results show that a change in the length of the selectivity filter of as little as 3%, regardless of whether the filter is made longer or shorter, will reduce the K(+) ion current by around 50%. In addition, further squeezing or stretching by about 9% can effectively stop the current. Our results demonstrate optimized conformational dynamics that associate an increased mobility of parts in the filter linings with a standard configuration, leading to maximized conduction rates that are highly sensitive to geometrical distortions. We discuss this latter aspect in relation to lateral membrane effects on the filter region of ion channels and the ‘force from lipids’ hypothesis. |
format | Online Article Text |
id | pubmed-9780881 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97808812022-12-24 The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study Summhammer, Johann Sulyok, Georg Bernroider, Gustav Cocchi, Massimo Membranes (Basel) Article We provide a high resolution, all-atom, femto-second molecular dynamics (MD) simulation of the passage of K(+) ions and H(2)O molecules through the selectivity filter of the KcsA potassium ion channel, based on first principle physical methods. Our results show that a change in the length of the selectivity filter of as little as 3%, regardless of whether the filter is made longer or shorter, will reduce the K(+) ion current by around 50%. In addition, further squeezing or stretching by about 9% can effectively stop the current. Our results demonstrate optimized conformational dynamics that associate an increased mobility of parts in the filter linings with a standard configuration, leading to maximized conduction rates that are highly sensitive to geometrical distortions. We discuss this latter aspect in relation to lateral membrane effects on the filter region of ion channels and the ‘force from lipids’ hypothesis. MDPI 2022-11-24 /pmc/articles/PMC9780881/ /pubmed/36557090 http://dx.doi.org/10.3390/membranes12121183 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Summhammer, Johann Sulyok, Georg Bernroider, Gustav Cocchi, Massimo The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title | The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title_full | The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title_fullStr | The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title_full_unstemmed | The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title_short | The Optimized Conformation Dynamics of the KcsA Filter as a Probe for Lateral Membrane Effects: A First Principle Based Femto-Sec Resolution MD Study |
title_sort | optimized conformation dynamics of the kcsa filter as a probe for lateral membrane effects: a first principle based femto-sec resolution md study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9780881/ https://www.ncbi.nlm.nih.gov/pubmed/36557090 http://dx.doi.org/10.3390/membranes12121183 |
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