<i>In Silico</i> Design of a Solution-Gated\nGraphene Transistor Sensor for the Efficient Detection of Guanine\nQuadruplexes

Guanine quadruplexes (G4s) are nucleic acid structures\npresent\nin diverse regions of the genome, such as telomeres and transcription\ninitiators. Recently, the different biological roles of G4s have been\nevidenced as well as their role as biomarkers for tumors or viral\ninfections. However, the fast and efficient detection of G4s in complex\nmatrices remains elusive. In this contribution, by using long-scale\nmolecular dynamics simulations, we propose the design of a biosensor\nbased on organic field-effect transistors recognizing G4s. In particular,\nwe show that the interaction of the G4s with the biosensor is translated\ninto a change in the charge density profile, which correlates with\nthe electrical transduction of the signal, thus allowing the detection\nof the nucleic acid structure. We also provide rules of thumb for\nthe optimization of the design of the device and more generally for\nthe integration of computationally driven design approaches.