Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing
Abstract 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 ti...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-02-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-05586-0 |
| _version_ | 1819277049885360128 |
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| author | Larnii S. Booth Eloise V. Browne Nicolas P. Mauranyapin Lars S. Madsen Shelley Barfoot Alan Mark Warwick P. Bowen |
| author_facet | Larnii S. Booth Eloise V. Browne Nicolas P. Mauranyapin Lars S. Madsen Shelley Barfoot Alan Mark Warwick P. Bowen |
| author_sort | Larnii S. Booth |
| collection | DOAJ |
| description | Abstract 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. |
| first_indexed | 2024-12-23T23:49:56Z |
| format | Article |
| id | doaj.art-d09b34d9a50c4752b869f3b97cd99cc3 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-23T23:49:56Z |
| publishDate | 2022-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-d09b34d9a50c4752b869f3b97cd99cc32022-12-21T17:25:25ZengNature PortfolioScientific Reports2045-23222022-02-0112111510.1038/s41598-022-05586-0Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensingLarnii S. Booth0Eloise V. Browne1Nicolas P. Mauranyapin2Lars S. Madsen3Shelley Barfoot4Alan Mark5Warwick P. Bowen6ARC Centre for Engineered Quantum Systems (EQUS), School of Mathematics and Physics, The University of QueenslandARC Centre for Engineered Quantum Systems (EQUS), School of Mathematics and Physics, The University of QueenslandARC Centre for Engineered Quantum Systems (EQUS), School of Mathematics and Physics, The University of QueenslandARC Centre for Engineered Quantum Systems (EQUS), School of Mathematics and Physics, The University of QueenslandSchool of Chemistry and Molecular Biosciences, The University of QueenslandSchool of Chemistry and Molecular Biosciences, The University of QueenslandARC Centre for Engineered Quantum Systems (EQUS), School of Mathematics and Physics, The University of QueenslandAbstract 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.https://doi.org/10.1038/s41598-022-05586-0 |
| spellingShingle | Larnii S. Booth Eloise V. Browne Nicolas P. Mauranyapin Lars S. Madsen Shelley Barfoot Alan Mark Warwick P. Bowen Modelling of the dynamic polarizability of macromolecules for single-molecule optical biosensing Scientific Reports |
| 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 |
| url | https://doi.org/10.1038/s41598-022-05586-0 |
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