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DOI: 10.3390/molecules29112549

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DOI: 10.3390/molecules29204819

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DOI: 10.1038/s42004-025-01754-1

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DOI: 10.1021/acs.jpcb.2c05785

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DOI: 10.1016/j.bpj.2023.09.005

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DOI: 10.1016/j.ijbiomac.2025.147712

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DOI: 10.1016/j.rinp.2022.106084