20.500.12556/DKUM-88245 The effect of microwaves on protein structure: molecular dynamics approach 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. mikrovalovi proteini simulacije microwave proteins simulatioon true false true ACS Publications Angleški jezik Slovenski jezik https://pubs.acs.org/journal/jcisd8 © 2024 The Authors. Članek v reviji 2024-04-12 03:50:10 2024-04-12 12:47:07 2025-05-26 07:41:23 0000-00-00 00:00:00 2024 0 0 str. 2077-2083 no. 6 Vol. 64 2024 0000-00-00 Zaloznikova Objavljeno NiDoloceno 2023-12-07 2024-02-29 2024-03-13 577 189594371 10.1021/acs.jcim.3c01937 1549-960X broz-et-al-2024-the-effect-of-microwaves-on-protein-structure-molecular-dynamics-approach.pdf broz-et-al-2024-the-effect-of-microwaves-on-protein-structure-molecular-dynamics-approach.pdf 1 2AAC643B272B561FCC098E01EF5EB059 b126d9d479d60d38b5434ecfcfe487d66945f8ca0ff1708ffd8fea7e7678bb91 b83a2746-f8b2-11ee-a0d6-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=178432 https://pubs.acs.org/doi/10.1021/acs.jcim.3c01937 0 b8e21ebc-0897-11f0-b559-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=189592 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0