Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge

Lowe, Benjamin; Skylaris, Chris‐Kriton; Green, Nicolas G.; Shibuta, Yasushi; Sakata, Toshiya

doi:10.1039/c8nr00776d

Cited by 18 publications

(14 citation statements)

References 112 publications

(182 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Alternatively, molecular dynamics (MD) simulation based on force field methods has been proven to be a powerful technique for predicting the relationship between the structure and properties of materials. − Especially with the development of accurate ab initio force fields, MD simulation has been successfully employed to give a molecular-level insight into the microstructure, thermodynamic, thermal conductivity, and mechanical properties of polymers (e.g., polyethylene, epoxy, natural rubber, polyamide, poly(methyl methacrylate), and polyacrylonitrile) composites filled with CNTs. At present, the solubility parameters of many small molecules and polymers, as well as their compatibility, have been studied through MD simulation. , Gupta et al calculated the electrostatic and van der Waals components of solubility parameters of indomethacin drug and polymeric carriers through MD simulation and effectively predicted the miscibility of pharmaceutical compounds.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Study on Two-Component Solubility Parameters of Carbon Nanotubes and Precisely Tailoring the Thermodynamic Compatibility between Carbon Nanotubes and Polymers

Luo

Chen

et al. 2020

Langmuir

View full text Add to dashboard Cite

Solubility parameters play an important role in predicting compatibility between components. The current study on solubility parameters of carbon materials (graphene, carbon nanotubes, and fullerene, etc.) is unsatisfactory and stagnant due to experimental limitations, especially the lack of a quantitative relationship between functional groups and solubility parameters. Fundamental understanding of the high-performance nanocomposites obtained by carbon material modification is scarce. Therefore, in the past, the trial and error method was often used for the modification of carbon materials, and no theory has been formed to guide the experiment. In this work, the effect of defects, size, and the number of walls on the Hildebrand solubility parameter (δ T ) of carbon nanotubes (CNTs) was investigated by molecular dynamics (MD) simulation. Besides, three-component Hansen solubility parameters (δ D , δ p , δ H ) were transformed into two-component solubility parameters (δ vdW , δ elec ). The quantitative relation between functional groups and two-component solubility parameters of single-walled carbon nanotubes (SWCNTs) was then given. An important finding is that the δ T and δ vdW of SWCNTs first decrease, reach a minimum, and then increase with increasing grafting ratio. The thermodynamic compatibility between functionalized SWCNTs and six typical polymers was investigated by the Flory−Huggins mixing model. Two-component solubility parameters were proven to be able to effectively predict their compatibility. Importantly, we theoretically gave the optimum grafting ratio at which the compatibility between functionalized SWCNTs and polymers is the best. The functionalization principle of SWCNTs toward good compatibility between SWCNTs and polymers was also given. This study gives a new insight into the solubility parameters of functionalized SWCNTs and provides theoretical guidance for the preparation of high-performance SWCNTs/polymers composites.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Study on Two-Component Solubility Parameters of Carbon Nanotubes and Precisely Tailoring the Thermodynamic Compatibility between Carbon Nanotubes and Polymers

Luo

Chen

et al. 2020

Langmuir

View full text Add to dashboard Cite

show abstract

“…In contrast, molecular modeling works applied to biosensing not based on immunorecognition events are more frequently reported in the literature. Molecular modeling based on classical mechanics, such as classical molecular dynamics (MD), has been applied to investigate the underlying mechanisms of biosensors on a more regular basis [157]. Thereby, the theoretical works of molecular modeling reported in the literature are usually done using small molecules [158].…”

Section: Theory and Simulation Of Biosensingmentioning

confidence: 99%

Addressing the Theoretical and Experimental Aspects of Low-Dimensional-Materials-Based FET Immunosensors: A Review

et al. 2021

View full text Add to dashboard Cite

Electrochemical immunosensors (EI) have been widely investigated in the last several years. Among them, immunosensors based on low-dimensional materials (LDM) stand out, as they could provide a substantial gain in fabricating point-of-care devices, paving the way for fast, precise, and sensitive diagnosis of numerous severe illnesses. The high surface area available in LDMs makes it possible to immobilize a high density of bioreceptors, improving the sensitivity in biorecognition events between antibodies and antigens. If on the one hand, many works present promising results in using LDMs as a sensing material in EIs, on the other hand, very few of them discuss the fundamental interactions involved at the interfaces. Understanding the fundamental Chemistry and Physics of the interactions between the surface of LDMs and the bioreceptors, and how the operating conditions and biorecognition events affect those interactions, is vital when proposing new devices. Here, we present a review of recent works on EIs, focusing on devices that use LDMs (1D and 2D) as the sensing substrate. To do so, we highlight both experimental and theoretical aspects, bringing to light the fundamental aspects of the main interactions occurring at the interfaces and the operating mechanisms in which the detections are based.

show abstract

“…Although the effect of the ionic environment around biomolecules may still be experimentally unclear, MD simulation is a good tool for predicting such ionic behaviors at electrolyte solution/biomolecule/gate interfaces. 42,43,45,46…”

Section: Dna-coupled Gate Fetsmentioning

confidence: 99%

Biologically Coupled Gate Field-Effect Transistors Meet in Vitro Diagnostics

Sakata

2019

ACS Omega

Self Cite

View full text Add to dashboard Cite

In this paper, recent works on biologically coupled gate field-effect transistor (bio-FET) sensors are introduced and compared to provide a perspective. Most biological phenomena are closely related to behaviors of ions and biomolecules. This is why biosensing devices for detecting ionic and biomolecular charges contribute to the direct analysis of biological phenomena in a label-free and enzyme-free manner. Potentiometric biosensors such as bio-FET sensors, which allow the direct detection of these charges on the basis of the field effect, meet this requirement and have been developed as simple devices for in vitro diagnostics (IVD). A variety of biological ionic behaviors generated by biomolecular recognition events and cellular activities are being targeted for clinical diagnostics as well as the study of neuroscience using the bio-FET sensors. To realize these applications, bioelectrical interfaces should be formed between the electrolyte solution and the gate electrode by modifying artificially synthesized and biomimetic membranes, resulting in the selective detection of targets based on intrinsic molecular charges. Various types of semiconducting materials, not only inorganic semiconductors but also organic semiconductors, can be selected for use in bio-FET sensors, depending on the application field. In addition, a semiconductor integrated circuit device is ideal for the massively parallel detection of multiple samples. Thus, platforms based on bio-FET sensors are suitable for use in simple and miniaturized electrical circuit systems for IVD to enable the prevention and early detection of diseases.

show abstract

Molecular dynamics simulation of potentiometric sensor response: the effect of biomolecules, surface morphology and surface charge

Cited by 18 publications

References 112 publications

Molecular Dynamics Simulation Study on Two-Component Solubility Parameters of Carbon Nanotubes and Precisely Tailoring the Thermodynamic Compatibility between Carbon Nanotubes and Polymers

Molecular Dynamics Simulation Study on Two-Component Solubility Parameters of Carbon Nanotubes and Precisely Tailoring the Thermodynamic Compatibility between Carbon Nanotubes and Polymers

Addressing the Theoretical and Experimental Aspects of Low-Dimensional-Materials-Based FET Immunosensors: A Review

Biologically Coupled Gate Field-Effect Transistors Meet in Vitro Diagnostics

Contact Info

Product

Resources

About