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• W4206164580 endingPage "4186" @default.
• W4206164580 startingPage "4174" @default.
• W4206164580 abstract "Field-effect biosensors (bioFETs) offer a novel way to measure the kinetics of biomolecular events such as protein function and DNA hybridization at the single-molecule level on a wide range of time scales. These devices generate an electrical current whose fluctuations are correlated to the kinetics of the biomolecule under study. BioFETs are indeed highly sensitive to changes in the electrostatic potential (ESP) generated by the biomolecule. Here, using all-atom solvent explicit molecular dynamics simulations, we further investigate the molecular origin of the variation of this ESP for two prototypical cases of proteins or nucleic acids attached to a carbon nanotube bioFET: the function of the lysozyme protein and the hybridization of a 10-nt DNA sequence, as previously done experimentally. Our results show that the ESP changes significantly on the surface of the carbon nanotube as the state of these two biomolecules changes. More precisely, the ESP distributions calculated for these molecular states explain well the magnitude of the conductance fluctuations measured experimentally. The dependence of the ESP with salt concentration is found to agree with the reduced conductance fluctuations observed experimentally for the lysozyme, but to differ for the case of DNA, suggesting that other mechanisms might be at play in this case. Furthermore, we show that the carbon nanotube does not impact significantly the structural stability of the lysozyme, corroborating that the kinetic rates measured using bioFETs are similar to those measured by other techniques. For DNA, we find that the structural ensemble of the single-stranded DNA is significantly impacted by the presence of the nanotube, which, combined with the ESP analysis, suggests a stronger DNA-device interplay. Overall, our simulations strengthen the comprehension of the inner working of field-effect biosensors used for single-molecule kinetics measurements on proteins and nucleic acids." @default.
• W4206164580 created "2022-01-25" @default.
• W4206164580 creator A5009998553 @default.
• W4206164580 creator A5022137374 @default.
• W4206164580 creator A5084633165 @default.
• W4206164580 date "2022-01-01" @default.
• W4206164580 modified "2023-10-01" @default.
• W4206164580 title "The molecular origin of the electrostatic gating of single-molecule field-effect biosensors investigated by molecular dynamics simulations" @default.
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• W4206164580 doi "https://doi.org/10.1039/d1cp04626h" @default.
• W4206164580 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35113103" @default.
• W4206164580 hasPublicationYear "2022" @default.
• W4206164580 type Work @default.
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• W4206164580 hasAuthorship W4206164580A5009998553 @default.
• W4206164580 hasAuthorship W4206164580A5022137374 @default.
• W4206164580 hasAuthorship W4206164580A5084633165 @default.
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