The molecular origin of the electrostatic gating of single-molecule field-effect biosensors investigated by molecular dynamics simulations

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...

Parallel Field-Effect Nanosensors Detect Trace Biomarkers Rapidly at Physiological High-Ionic-Strength Conditions

“…Previous molecular dynamics modeling with a single-wall CNT/DNA system confirms that the target−probe hybrid creates a high negative charge density near the CNT surface. 27 Of the 13 devices evaluated in this study, the response time was typically 1 to 15 s. While a rapid sensing response can also be achieved with randomly oriented covalently functionalized double-wall CNT films, the sensitivity of the SIP2 device configuration is significantly enhanced by about 6 orders of magnitude. In contrast, calculations based on the diffusion model predict that at femtomolar concentrations it would take hours for the first molecule to reach the surface of a single single-wall CNT.…”

Fabrication and Functionalisation of Nanocarbon‐Based Field‐Effect Transistor Biosensors

“…Côte et al . performed sophisticated modelling of both DNA and lysozyme in complex with SWCNTs to explore the molecular origin of the electrostatic gating effect [210] . This is of great significance because if we can accurately quantify the gating effect of incoming analytes through modelling, this could be exploited as a viable technique to test potential molecular recognition elements with regards to their orientation, size, and affinity.…”

Orientation-Guided Immobilization of Probe DNA on swCNT-FET for Enhancing Sensitivity of EcoRV Detection

“…This approach can elucidate intricate details regarding the orientation of receptors, conformational alterations induced in receptors upon analyte binding, the electrostatic properties of the analyte, and the distribution of electrostatic potentials across the swCNT surface. 19 Such information is crucial for strategically designing biosensing systems to achieve a heightened sensitivity and selectivity. Furthermore, the integration of molecular dynamics (MD) simulations serves as a robust means of strengthening and complementing the outcomes obtained from experimental studies.…”

“…Unveiling the intricate bionanointerfaces within biosensing systems through computational modeling provides comprehensive insights into various critical aspects. This approach can elucidate intricate details regarding the orientation of receptors, conformational alterations induced in receptors upon analyte binding, the electrostatic properties of the analyte, and the distribution of electrostatic potentials across the swCNT surface . Such information is crucial for strategically designing biosensing systems to achieve a heightened sensitivity and selectivity.…”

“…Furthermore, the integration of molecular dynamics (MD) simulations serves as a robust means of strengthening and complementing the outcomes obtained from experimental studies. The insights gained from computational modeling can be reinforced by experimental findings, and vice versa, leading to a more comprehensive understanding of the intricate interactions within these bionanointerfaces. − By using both approaches, researchers can design biosensing systems that are more sensitive and selective.…”