An Efficient Multilayer Approach to Model DNA-Based Nanobiosensors
EntityUAM. Departamento de Química
PublisherAmerican Chemical Society
10.1021/acs.jpcb.2c07225The Journal of Physical Chemistry B 127.7 (2023): 1513–1525
ISSN1520-6106 (print); 1520-5207 (online)
Funded byThis work was partially supported by the MICINN − Spanish Ministry of Science and Innovation − Project Nos. PID2019-110091GB-I00 and PID2020-117806GA-I00, funded by MCIN/AEI/10.13039/ 501100011033, and the “María de Maeztu” (No. CEX2018- 000805-M) Program for Centers of Excellence in R&D. J.J.N. acknowledge the Comunidad de Madrid for funding through the Attraction of Talent Program (Grant Ref. No. 2018-T1/ BMD-10261). J.L.T. acknowledges the FPU-2019 grant from the Spanish Ministry of University
ProjectGobierno de España. MCIN/AEI/10.13039/ 501100011033
Rights© 2023 The Authors
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
In this work, we present a full computational protocol to successfully obtain the one-electron reduction potential of nanobiosensors based on a self-assembled monolayer of DNA nucleobases linked to a gold substrate. The model is able to account for conformational sampling and environmental effects at a quantum mechanical (QM) level efficiently, by combining molecular mechanics (MM) molecular dynamics and multilayer QM/MM/continuum calculations within the framework of Marcus theory. The theoretical model shows that a guanine-based biosensor is more prone to be oxidized than the isolated nucleobase in water due to the electrostatic interactions between the assembled guanine molecules. In addition, the redox properties of the biosensor can be tuned by modifying the nature of the linker that anchor the nucleobases to the metal support
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