碱基
鸟嘌呤
连接器
生物传感器
化学
QM/毫米
分子
单层
DNA
分子动力学
纳米技术
计算化学
材料科学
核苷酸
计算机科学
有机化学
基因
操作系统
生物化学
作者
Jesús Lucia-Tamudo,Juan J. Nogueira,Sergio Dı́az-Tendero
标识
DOI:10.1021/acs.jpcb.2c07225
摘要
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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