Roadmap for Computer-Aided Modeling of Theranostics and Related Nanosystems

Uličný, Jozef; Kožár, Tibor

doi:10.1051/epjconf/201817305017

Cited by 4 publications

(2 citation statements)

References 7 publications

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“…The CF, BN and Pd nanoclusters were built using the Build option and the standard library of parameters of the BIOVIA Materials Studio software package [58]. The 3D nanoclusters were energy-minimized and their geometry optimized with the Forcite module and the UNIVERSAL force field.…”

Section: Nanocluster Constructionmentioning

confidence: 99%

Smart electrochemical immunosensing of aflatoxin B1 based on a palladium nanoparticle-boron nitride-coated carbon felt electrode for the wine industry

Kunene

Sayegh

Weber

et al. 2023

Talanta

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Section: Nanocluster Constructionmentioning

confidence: 99%

Smart electrochemical immunosensing of aflatoxin B1 based on a palladium nanoparticle-boron nitride-coated carbon felt electrode for the wine industry

Kunene

Sayegh

Weber

et al. 2023

Talanta

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“…The MWCNTs and the gold nanocluster (Au) were constructed using the Build option conforming to the standard library of parameters of the Material Studio (MS) software package developed by BIOVIA [29]. For observing the feasibility of the nanostructures, an energy minimization for each was performed followed by a geometry optimization using the Forcite module with ultrafine-COMPASS force field [30,31].…”

Section: Construction Of Nanoclustersmentioning

confidence: 99%

Electrochemical Enzymatic Biosensing of Neotame Supported by Computational Methods

et al. 2020

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Herein a highly sensitive electrochemical enzymatic biosensor for the detection of neotame in soft drinks was developed based on multiwalled carbon nanotubes (MWCNTs) decorated with aloe vera-derived gold nanoparticles (AuNPs) and carboxyl esterase (CaE) enzyme to support the wave strengthening strategy. The electrochemical biosensor revealed high sensitivity with a limit of detection (LOD) and limit of quantification (LOQ) of 27 μg L À 1 and 83 μg L À 1 respectively. The calibration curve showed a linear dependence of the cathodic peak current on the neotame concentration profile with a correlation factor of 0.9829, signifying an improved electrocatalytic property of the electrode. The good feasibility of the proposed strategy was confirmed by assessing the interactions between the analyte and the enzyme using computational tools. The density functional theory (DFT) calculations of neotame reveal a HOMO-LUMO energy gap of À 0.46618 eV, suggesting a great tendency to act as an electron donor. Furthermore, adsorption and analyte-enzyme docking studies were carried out to better understand the redox mechanisms. These results revealed that neotame form hydrogen bonds with LEU 249 and GLU251 and other amino acids of the hydrophobic channel of the binding sites, thereby facilitating the redox reaction for the detection of neotame. These outcomes confirm that the aloe vera-derived AuNPs are good platforms for immobilizing CaE because of its high surface area, promoting the electron transfer from neotame to form an enzyme-substrate complex, contributing to an enhanced biosensing signal. Furthermore, the enhanced catalytic activity of this enzymatic biosensor for the detection of neotame in soft drinks has huge potential in the food and beverage industry.

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Application of Computer 3D Modeling Technology in the Simulation Design of Modern Garden Ecological Landscape

Tian

2022

Mathematical Problems in Engineering

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Modern landscape design not only needs creativity but also needs auxiliary tools that can predict the design effect, so as to ensure that the deficiencies can be found through the renderings before the landscape is completed, and targeted rectification can be carried out. At present, the research of landscape planning and design assisted by virtual reality technology in China is basically in its infancy. The rapid development of information-based computer technology, powerful 3D modeling, and solid rendering and animation functions have created a good environment for landscape design, so landscape design is inseparable from the help of computer-aided design technology. However, the conventional method to model and simulate the landscape is rather time-consuming. Based on the research on the application of computer-aided design technology in landscape design, the computer-aided design technology is briefly explained, and the application of computer-aided landscape design is explored step by step.

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Roadmap for Computer-Aided Modeling of Theranostics and Related Nanosystems

Cited by 4 publications

References 7 publications

Smart electrochemical immunosensing of aflatoxin B1 based on a palladium nanoparticle-boron nitride-coated carbon felt electrode for the wine industry

Smart electrochemical immunosensing of aflatoxin B1 based on a palladium nanoparticle-boron nitride-coated carbon felt electrode for the wine industry

Electrochemical Enzymatic Biosensing of Neotame Supported by Computational Methods

Application of Computer 3D Modeling Technology in the Simulation Design of Modern Garden Ecological Landscape

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