| Title: | The effect of microwaves on protein structure: molecular dynamics approach |
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| Authors: | ID Broz, Matic (Author)
ID Oostenbrink, Chris (Author)
ID Bren, Urban (Author) |
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| Files: |  broz-et-al-2024-the-effect-of-microwaves-on-protein-structure-molecular-dynamics-approach.pdf (2,76 MB)
MD5: 2AAC643B272B561FCC098E01EF5EB059
 https://pubs.acs.org/doi/10.1021/acs.jcim.3c01937
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| Language: | English |
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| Work type: | Article |
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| Typology: | 1.01 - Original Scientific Article |
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| Organization: | FKKT - Faculty of Chemistry and Chemical Engineering
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| Abstract: | The impact of microwave (MW) irradiation on protein folding, potentially inciting misfolding, was investigated by employing molecular dynamics (MD) simulations. Twenty-nine proteins were subjected to MD simulations under equilibrium (300 K) and MW conditions, where the rotational temperature was elevated to 700 K. The utilized replacement model captures the microwave effects of δ- and γ-relaxation processes (frequency range of ∼300 MHz to ∼20 GHz). The results disclosed that MW heating incited a shift toward more compact protein conformations, as indicated by decreased root-mean-square deviations, root-mean-square fluctuations, head-to-tail distances, and radii of gyration. This compaction was attributed to the intensification of intramolecular electrostatic interactions and hydrogen bonds within the protein caused by MW-destabilized hydrogen bonds between the protein and solvent. The solvent-accessible surface area (SASA), particularly that of polar amino-acid residues, shrank under MW conditions, corresponding to a reduced polarity of the water solvent. However, MW irradiation produced no significant alterations in protein secondary structures; hence, MW heating was observed to primarily affect the protein tertiary structures. |
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| Publication status: | Published |
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| Publication version: | Version of Record |
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| Submitted for review: | 07.12.2023 |
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| Article acceptance date: | 29.02.2024 |
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| Publication date: | 13.03.2024 |
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| Publisher: | ACS Publications |
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| Year of publishing: | 2024 |
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| Number of pages: | str. 2077-2083 |
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| Numbering: | Vol. 64, no. 6 |
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| PID: | 20.500.12556/DKUM-88245  |
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| UDC: | 577 |
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| ISSN on article: | 1549-960X |
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| COBISS.SI-ID: | 189594371 |
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| DOI: | 10.1021/acs.jcim.3c01937 |
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| Copyright: | © 2024 The Authors. |
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| Publication date in DKUM: | 12.04.2024 |
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| Views: | 368 |
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| Downloads: | 202 |
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| Metadata: |    |
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| Categories: | Misc.
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