Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing.

The growing world population and climate change are key drivers for the increasing pursuit of more efficient and environmentally-safe food production. In this scenario, the large scale use of herbicides demands the development new technologies to control and monitor the application of these compounds, due to their several environmental and health-related problems. Motivated by all these issues, in this work, a hybrid graphene/boron nitride nanopore is explore to detect/identify herbicide molecules (Glyphosate, AMPA, Diuron, and 2,4-D).

Detection and distinction of amino acids and post-translational modifications with gold nanojunctions.

Amino acids are fundamental building blocks of proteins, playing critical roles in medical diagnostics, environmental monitoring, and biomarker identification. The development of nanoscale electronic sensors capable of single-amino-acid recognition has gained significant attention due to their potential for label-free, real-time detection. In this study, we investigate the electronic transport properties of amino acids in two gold-based nanodevices with distinct architectures: a gold nanojunction and a gold-capacitor system.

Understanding 2-(Nitromethylene)hexahydropyrimidin-5-ol Reaction Processes and NMR Spectroscopy: A Theoretical and Experimental Investigation.

Ketene dithioacetals have significant applications in various fields, including natural products, pharmaceuticals, agrochemicals, and corrosion inhibitors. These compounds are highly valued for their reactivity and ability to participate in a wide range of organic syntheses. In this context, the reaction between 1,3-diaminopropan-2-ol and 1,1-bismethylsulfanyl-2-nitroethylene has been studied experimentally and theoretically by using density functional theory (DFT) calculations.

A high density nanopore 3-triangulene kagome lattice.

Nanopore-containing two-dimensional materials have been explored for a wide range of applications including filtration, sensing, catalysis, energy storage and conversion. Triangulenes have recently been experimentally synthesized in a variety of sizes. In this regard, using these systems as building blocks, we theoretically examined 3-triangulene kagome crystals with inherent holes of ∼12 Å diameter and a greater density array of nanopores (≥10 cm) compared to conventional 2D systems.

Boron-doped graphene topological defects: unveiling high sensitivity to NO molecule for gas sensing applications.

Global air quality has deteriorated significantly in recent years due to large emissions from the transformation industry and combustion vehicles. This issue requires the development of portable, highly sensitive, and selective gas sensors. Nanostructured materials, including defective graphene, have emerged as promising candidates for such applications.

Topological line defects in hexagonal SiC monolayer.

Defect engineering of two-dimensional (2D) materials offers an unprecedented route to increase their functionality and broaden their applicability. In light of the recent synthesis of the 2D Silicon Carbide (SiC), a deep understanding of the effect of defects on the physical and chemical properties of this new SiC allotrope becomes highly desirable. This study investigates 585 extended line defects (ELDs) in hexagonal SiC considering three types of interstitial atom pairs (SiSi-, SiC-, and CC-ELD) and using computational methods like Density Functional Theory, Born-Oppenheimer Molecular Dynamics, and Kinetic Monte-Carlo (KMC).

Gas-sensing detection in the carbon phosphide monolayer: improving CO sensitivity through B doping.

A challenge in 2D materials engineering is to find a nanodevice that is capable of detecting and distinguishing gas molecules through an electrical signal. Herein, the B-doped carbon phosphide monolayer (B-doped γ-CP) was explored as a gas sensor through a combination of density functional theory (DFT) and the non-equilibrium Green's function (NEGF). Formation of the B-doped system is governed by an exothermic process, and the doping increases bands crossing at the Fermi level, contributing to an increment in the number of transmission channels compared with the undoped system.

C-doping anisotropy effects on borophene electronic transport.

The electronic transport anisotropy for different C-doped borophene polymorphs (and) was investigated theoretically combining density functional theory and non-equilibrium Green's function. The energetic stability analysis reveals that B atoms replaced by C is more energetically favorable forphase. We also verify a directional character of the electronic band structure on C-doped borophene for both phases.

Nanogap-based all-electronic DNA sequencing devices using MoS monolayers.

The realization of nanopores in atom-thick materials may pave the way towards electrical detection of single biomolecules in a stable and scalable manner. In this work, we theoretically study the potential of different phases of MoS2 nanogaps to act as all-electronic DNA sequencing devices. We carry out simulations based on density functional theory and the non-equilibrium Green's function formalism to investigate the electronic transport across the device.

Electrically sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore.

The feasibility of synthesizing unnatural DNA/RNA has recently been demonstrated, giving rise to new perspectives and challenges in the emerging field of synthetic biology, DNA data storage, and even the search for extraterrestrial life in the universe. In line with this outstanding potential, solid-state nanopores have been extensively explored as promising candidates to pave the way for the next generation of label-free, fast, and low-cost DNA sequencing. In this work, we explore the sensitivity and selectivity of a graphene/h-BN based nanopore architecture towards detection and distinction of synthetic Hachimoji nucleobases.

Embedded carbon nanowire in black phosphorene and C-doping: the rule to control electronic properties.

Tuning the properties of black phosphorene such as structural, electronic and transport are explored via substitutional C-doping. We employed density functional theory calculations in combination with the non-equilibrium Green's function for modeling the systems. Our results revealed that substitutional C-doped phosphorene is energetically favorable and ruled by the exothermic process.

Discordance between the patient's and physician's global assessment in rheumatoid arthritis: Data from the REAL study-Brazil.

Background: Discordance between patient's global assessment (PtGA) and physician's global assessment (PhGA) has been described in rheumatoid arthritis (RA). Understanding the reasons for this discrepancy is important in the context of treat-to-target treatment strategy.

Objective: To assess the determinants of PtGA and PhGA and factors associated with discordance between them.

Controlled current confinement in interfaced 2D nanosensor for electrical identification of DNA.

The controlled synthesis of hybrid two-dimensional (2D) materials and the development of atomically precise nanopore fabrication techniques have opened up entirely new possibilities for sensing applications via nanoelectronics. Here, we investigate the electronic transport properties of an in-plane hybrid graphene/h-BN device, containing a graphene nanopore, to assess its feasibility to act as a molecular sensor. The results from our calculations based on density functional theory and the non-equilibrium Green's function formalism reveal the capability to confine the electric current pathways to the two carbon wires lining either edge of the nanopore, thereby creating conditions in which the conductance is highly sensitive to any changes in the electrical potential inside the nanopore.

High Levels of Polypharmacy in Rheumatoid Arthritis-A Challenge Not Covered by Current Management Recommendations: Data From a Large Real-Life Study.

Background: Rheumatoid arthritis (RA) is associated with high frequency of comorbidities and increased risk of polypharmacy. Although there is a great potential for complications, there is a gap in literature on polypharmacy in patients with rheumatic arthritis.

Objective: To evaluate the prevalence and factors associated with polypharmacy in a population in a real-life setting.

Correction: Causes of synthetic disease-modifying drug discontinuation in rheumatoid arthritis: Data from a large real-life cohort.

[This corrects the article DOI: 10.1371/journal.pone.

Causes of synthetic disease-modifying drug discontinuation in rheumatoid arthritis: Data from a large real-life cohort.

The treatment of rheumatoid arthritis (RA) has evolved rapidly in recent years. Nonetheless, conventional synthetic disease-modifying drugs (csDMARDs) remain the gold standard for RA treatment. The treatment for RA is expensive and this has a negative impact on public health.

Interplay of non-uniform charge distribution on the electrochemical modification of graphene.

Graphene is considered a model material for surfaces because it is stable despite being composed of a single layer of carbon atoms. Although the thermal and electronic properties of graphene are well reported, the behavior of graphene sheets with the addition of charges to the structure is not well understood. Combining infrared spectroscopy, electrochemical analysis, and computational simulations, we report the effect of an electrochemically induced covalent anchoring of 4-carboxyphenyl (4-CP) units on the optical and electronic properties of graphene.

Controlling the orientation of nucleobases by dipole moment interaction with graphene/h-BN interfaces.

The interfaces in 2D hybrids of graphene and h-BN provide interesting possibilities of adsorbing and manipulating atomic and molecular entities. In this paper, with the aid of density functional theory, we demonstrate the adsorption characteristics of DNA nucleobases at different interfaces of 2D hybrid nanoflakes of graphene and h-BN. The interfaces provide stronger binding to the nucleobases in comparison to pure graphene and h-BN nanoflakes.

Brief Report: Validation of a Definition of Flare in Patients With Established Gout.

Objective: To perform external validation of a provisional definition of disease flare in patients with gout.

Methods: Five hundred nine patients with gout were enrolled in a cross-sectional study during a routine clinical care visit at 17 international sites. Data were collected to classify patients as experiencing or not experiencing a gout flare, according to a provisional definition.

Correction to: The 3.5-year survival rates of primary molars treated according to three treatment protocols: a controlled clinical trial.

Mw. M. Mijan will defend her PhD thesis on 15th September 2017.

Treating High-Caries Risk Occlusal Surfaces in First Permanent Molars through Sealants and Supervised Toothbrushing: A 3-Year Cost-Effective Analysis.

We conducted a 3-year cost-effectiveness analysis on the cavitated dentine carious lesion preventive capabilities of composite resin (CR) (reference group) and atraumatic restorative treatment (ART) high-viscosity glass-ionomer cement (HVGIC) sealants compared to supervised toothbrushing (STB) in high-risk first permanent molars. School children aged 6-7 years in 6 schools (2 per group) received CR and ART/HVGIC sealants or STB daily for 180 days each school year. Data were collected prospectively and cost estimates were made for sample data and a projection of 1,000 sealants/STB high-risk permanent molars.

Electrical detection of nucleotides via nanopores in a hybrid graphene/h-BN sheet.

Designing the next generation of solid-state biosensors requires developing detectors which can operate with high precision at the single-molecule level. Nano-scaled architectures created in two-dimensional hybrid materials offer unprecedented advantages in this regard. Here, we propose and explore a novel system comprising a nanopore formed within a hybrid sheet composed of a graphene nanoroad embedded in a sheet of hexagonal boron nitride (h-BN).

Gout treatment: survey of Brazilian rheumatology residents.

To assess the current practices in gout management among Brazilian rheumatology residents. We performed a cross-sectional online survey among all the rheumatology residents and those rheumatologists who had just completed their training (post-residency (PR)) regarding their approach to gout management. Results were compared with the 2012 American College of Rheumatology (ACR) gout guidelines and with the responses of a previous survey with a representative sample of practicing Brazilian rheumatologists (RHE).

Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing.

Small diamond-like particles, diamondoids, have been shown to effectively functionalize gold electrodes in order to sense DNA units passing between the nanopore-embedded electrodes. In this work, we present a comparative study of Au(111) electrodes functionalized with different derivatives of lower diamondoids. Focus is put on the electronic and transport properties of such electrodes for different DNA nucleotides placed within the electrode gap.