Current advances in computer-aided design of electrochemical sensors: An analytical review

Abstract

Electrochemical sensors are situated as effective tools for the sensitive and selective determination of several heavy metal traces, pesticides, and a vast diversity of pharmaceuticals in different matrices. The development of advanced electrochemical sensors requires the collaboration of all scientific knowledge especially; computational chemistry, mathematics, and classical and quantum physics. This interdisciplinary in analytical chemistry made it possible to get benefits from molecular modeling, and simulations to develop more selective and sensitive electro-analytical platforms with lowered cost, time, and effort. Recently, the optimization of sensor design was more practical and robust in the light of computational simulation techniques such as molecular docking, dynamics simulation, and quantum calculations. Molecular modeling approaches (MMA) enabled the analyst to explore unrelenting molecular systems ranging from small chemical systems to massive biological molecules and material assemblies in the fields of computational chemistry. Furthermore, MAA has been recently used in the optimization of the design of different electrochemical sensors. Thus, in this review, we went over the different ap-plications of MMA and demonstrate these techniques on both the molecular and quantum levels. Moreover, we focused on the benefits of bringing such innovative techniques to the field of electro-analytical chemistry and highlighted some of the recently reported electrochemical sensors.

Greenness‐by‐design approach for developing novel UV spectrophotometric methodologies resolving a quaternary overlapping mixture

“…The TD‐DFT is considered the most common method to predict the electronic excitations and their resulting UV spectra of molecules because of its accuracy and its lowered computational cost. [ 38 ] The quantum mechanical studies performed on the molecules constituting the investigated quaternary mixture aimed at predicting their UV spectra to confirm the identity of the experimentally obtained spectra. The excited states for each compound were calculated and the solvent effect (methanol) was investigated by applying the CPCM solvation model.…”

Bio-Nano Sensor utilizing Single-Layer Graphene for the Detection of Iridovirus

“…where acc is the carbon-carbon distance (approximately 0.142 nm in graphene), and θ is the chiral angle, which determines the twisting of the graphene sheet when rolled into a tube in high-quality, defect-free samples [32][33][34][35][36][37][38][39]. The bridged boundary condition is applied at the ends of the single layer graphene structure for the analysis.…”