单层石墨烯基仿生传感器 SARS-CoV-2 感测的有限元模拟。

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Manisha Makwana
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引用次数: 0

摘要

背景:空气传播的病原体被定义为微小生物,对健康构成重大威胁,并可能引发多种疾病。鉴于病原体能够通过不同的传播途径从受感染的宿主身上传播,因此亟需对这些病原体进行精确监测。本研究旨在通过研究悬臂和桥接边界条件的单层石墨烯(SLG)薄片的振动响应,开发一种传感器,并在薄片的不同位置附着微生物,特别是 SARS-CoV-2 。采用原子有限元法 (AFEM) 对不同边界条件和长度的单层石墨烯进行了动态分析。仿真评估了 SLG 作为生物实体传感器的性能。改变薄片的长度和所附生物物体的质量可发现明显的频率差异。这种传感器设计有望增强基于石墨烯技术的病毒检测能力:方法:采用有限元法(FEM)分析来模拟传感器的性能并优化其设计参数。模拟结果凸显了传感器在实现高灵敏度和快速检测 SARS-CoV-2 方面的潜力。利用 ANSYS 软件在 SLG 结构的两端应用了桥式和悬臂式边界条件。模拟实验观察了 SLG 在用作传感器时的表现。在扶手石墨烯中,在两种边界条件下,长度为 50 nm 的 SLG (5, 5) 结构在连接质量为 2.6594 × 10-18 g 的 SARS-CoV-2 分子时显示出最高频率。相反,手性 SLG(17,1)结构在长度为 10 纳米时频率最低。这一见解对于把握检测极限以及尺寸和边界条件等因素如何影响传感器功效至关重要。这些生物传感器在生物科学和医疗应用方面前景广阔,可在临床环境中实现早期检测和准确识别病原体,从而彻底改变对病人的护理。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors

FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors

Context

Airborne pathogens, defined as microscopic organisms, pose significant health risks and can potentially cause a variety of diseases. Given their ability to spread through diverse transmission routes from infected hosts, there is a critical need for accurate monitoring of these pathogens. This study aims to develop a sensor by investigating the vibrational responses of cantilever and bridged boundary-conditioned single-layer graphene (SLG) sheets with microorganisms, specifically SARS-CoV-2, attached at various positions on the sheet. The dynamic analysis of SLG with different boundary conditions and lengths was conducted using the atomistic finite element method (AFEM). Simulations were performed to evaluate SLG’s performance as a sensor for biological entities. Altering the sheet’s length and the mass of the attached biological object revealed observable frequency differences. This sensor design shows promise for enhancing the detection capabilities of graphene-based technologies for viruses.

Methods

Finite element method (FEM) analysis is employed to model the sensor’s performance and optimize its design parameters. The simulation results highlight the sensor’s potential for achieving high sensitivity and rapid detection of SARS-CoV-2. Bridged and cantilever boundary conditions are applied at the ends of the SLG structure by using ANSYS software. Simulations have been conducted to observe how SLG behaves when used as sensors. In armchair graphene, under both boundary conditions, an SLG (5, 5) structure with a length of 50 nm displayed the highest frequency when a SARS-CoV-2 molecule with a mass of 2.6594 × 10−18 g was attached. Conversely, the chiral SLG (17, 1) structure exhibited its lowest frequency at a length of 10 nm. This insight is crucial for grasping detection limits and how factors such as size and boundary conditions influence sensor efficacy. These biosensors hold immense promise in biological sciences and medical applications, revolutionizing patient care by enabling early detection and accurate pathogen identification in clinical settings.

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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