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Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing
The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently, optical sensors have been shown to allow noninvasive time-resolv...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8821610/ https://www.ncbi.nlm.nih.gov/pubmed/35132077 http://dx.doi.org/10.1038/s41598-022-05586-0 |
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author | Booth, Larnii S. Browne, Eloise V. Mauranyapin, Nicolas P. Madsen, Lars S. Barfoot, Shelley Mark, Alan Bowen, Warwick P. |
author_facet | Booth, Larnii S. Browne, Eloise V. Mauranyapin, Nicolas P. Madsen, Lars S. Barfoot, Shelley Mark, Alan Bowen, Warwick P. |
author_sort | Booth, Larnii S. |
collection | PubMed |
description | The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently, optical sensors have been shown to allow noninvasive time-resolved measurements of the dynamic polarizability of single-molecules. Here we introduce a method to efficiently predict the dynamic polarizability from the atomic configuration of a given macromolecule. This provides a means to connect the measured dynamic polarizability to the underlying structure of the molecule, and therefore to connect temporal measurements to structural dynamics. To illustrate the methodology we calculate the change in polarizability as a function of time based on conformations extracted from molecular dynamics simulations and using different conformations of motor proteins solved crystalographically. This allows us to quantify the magnitude of the changes in polarizablity due to thermal and functional motions. |
format | Online Article Text |
id | pubmed-8821610 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-88216102022-02-09 Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing Booth, Larnii S. Browne, Eloise V. Mauranyapin, Nicolas P. Madsen, Lars S. Barfoot, Shelley Mark, Alan Bowen, Warwick P. Sci Rep Article The structural dynamics of macromolecules is important for most microbiological processes, from protein folding to the origins of neurodegenerative disorders. Noninvasive measurements of these dynamics are highly challenging. Recently, optical sensors have been shown to allow noninvasive time-resolved measurements of the dynamic polarizability of single-molecules. Here we introduce a method to efficiently predict the dynamic polarizability from the atomic configuration of a given macromolecule. This provides a means to connect the measured dynamic polarizability to the underlying structure of the molecule, and therefore to connect temporal measurements to structural dynamics. To illustrate the methodology we calculate the change in polarizability as a function of time based on conformations extracted from molecular dynamics simulations and using different conformations of motor proteins solved crystalographically. This allows us to quantify the magnitude of the changes in polarizablity due to thermal and functional motions. Nature Publishing Group UK 2022-02-07 /pmc/articles/PMC8821610/ /pubmed/35132077 http://dx.doi.org/10.1038/s41598-022-05586-0 Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Booth, Larnii S. Browne, Eloise V. Mauranyapin, Nicolas P. Madsen, Lars S. Barfoot, Shelley Mark, Alan Bowen, Warwick P. Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title | Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title_full | Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title_fullStr | Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title_full_unstemmed | Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title_short | Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
title_sort | modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8821610/ https://www.ncbi.nlm.nih.gov/pubmed/35132077 http://dx.doi.org/10.1038/s41598-022-05586-0 |
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