Simulator

Artificial olfactory synaptic devices with low energy consumption and low detection limits are important for the further development of neuromorphic computing and intelligent robotics. In this work, an ultralow energy consumption and low detection limit imitation olfactory synaptic device based on organic field-effect transistors (OFETs) was prepared. The aggregation state of poly(diketopyrrolopyrrole-selenophene) (PTDPP) semiconductor films is modulated by adding unfavorable solvents and annealing treatments to obtain excellent charge transfer and gas synaptic properties...

In this study, we investigated the optical properties of a transition metal dichalcogenide (TMD) substrate via Mie-scattering-induced surface analysis (MISA). Employing near-field optical microscopy and finite-difference time-domain (FDTD) simulations, we systemically prove and directly visualize the Mie scattering of superspherical gold nanoparticles (s-AuNPs) at the nanoscale. Molybdenum disulfide substrates exhibited optical isotropy, while rhenium disulfide (ReS2 ) substrates showed anisotropic behavior attributed to the interaction with incident light's electric field...

The inclusion of accurate yet computationally inexpensive lipid force fields (FF) is pertinent for the study of lipids and lipid-containing systems using molecular dynamics (MD). Within the past decade, the implementation and further expansion of a united atom (UA) FF for lipids have been developed in the CHARMM family of FFs. The most recent version of the UA presented more accurate descriptions of lipid properties for several phospholipids with saturated and monounsaturated chains, termed C36UAr. However, the original C36UAr model lacks parameters for an important class of lipids, such as sphingolipids...

The large number of studies involving nanoparticles for cancer therapy is due to their peculiar features: they protect loaded active molecules while extending circulation time and can extravasate from the blood flow to the tumor to deliver drugs directly in the target area. Mathematical modeling can provide a preliminary in silico exploration of design space to optimize an experimental activity that often relies on a trial-and-error approach. However, because of the characteristic size of these vectors (10-1000 nm), numerous phenomena of interest occur at different time and length scales, making a single modeling technique insufficient to fully characterize the system of interest...

The in situ characterization of the heterostructure active sites during the hydrogen evolution reaction (HER) process and the direct elucidation of the corresponding catalytic structure-activity relationships are essential for understanding the catalytic mechanism and designing catalysts with optimized activity. Hence, exploring the underlying reasons behind the exceptional catalytic performance necessitates a detailed analysis. Herein, we employed scanning electrochemical microscopy (SECM) to in situ image the topography and local electrocatalytic activity of 1T/2H MoS2 heterostructures on mixed-phase molybdenum disulfide (MoS2 ) with 20 nm spatial resolution...

The outstanding amplification observed in surface-enhanced Raman scattering (SERS) is due to several enhancement mechanisms, and standing out among them are the plasmonic (PL) and charge-transfer (CT) mechanisms. The theoretical estimation of the enhancement factors of the CT mechanism is challenging because the excited-state coupling between bright plasmons and dark CT states must be properly introduced into the model to obtain reliable intensities. In this work, we aim at simulating electrochemical SERS spectra, considering models of pyridine on silver clusters subjected to an external electric field E ⃗ that represents the effect of an electrode potential V el ...

L2 β-lactamases, serine-based class A β-lactamases expressed by Stenotrophomonas maltophilia , play a pivotal role in antimicrobial resistance (AMR). However, limited studies have been conducted on these important enzymes. To understand the coevolutionary dynamics of L2 β-lactamase, innovative computational methodologies, including adaptive sampling molecular dynamics simulations, and deep learning methods (convolutional variational autoencoders and BindSiteS-CNN) explored conformational changes and correlations within the L2 β-lactamase family together with other representative class A enzymes including SME-1 and KPC-2...

Light-driven modulation of neuronal activity at high spatial-temporal resolution is becoming of high interest in neuroscience. In addition to optogenetics, nongenetic membrane-targeted nanomachines that alter the electrical state of the neuronal membranes are in demand. Here, we engineered and characterized a photoswitchable conjugated compound (BV-1) that spontaneously partitions into the neuronal membrane and undergoes a charge transfer upon light stimulation. The activity of primary neurons is not affected in the dark, whereas millisecond light pulses of cyan light induce a progressive decrease in membrane resistance and an increase in inward current matched to a progressive depolarization and action potential firing...

OBJECTIVE: This study introduced the structural features of the Three-Dimensional Proximal Femoral Nail (3DPFN), a patented invention, and highlights its advantages in treating intertrochanteric fractures of the femur. Furthermore, biomechanical comparative experiments validated the biomechanical performance of 3DPFN in treating Evans-Jensen type IV intertrochanteric fractures. METHODS: Evans-Jensen type IV intertrochanteric fracture models were created using artificial femurs produced by the American company Sawbone...

The structural properties of aqueous 1-4 dioxane mixtures are studied by computer simulations of different water and dioxane force field models, from the perspective of illustrating the link between structural properties at the molecular level and measurable properties such as radiation scattering intensities and Kirkwood-Buff integrals (KBIs). A strategy to consistently correct the KBI obtained from simulations is proposed, which allows us to obtain the genuine KBI corresponding to a given pair of molecular species, in the entire concentration range, and without necessitating excessively large system sizes...

The shear creep characteristics of the contact surface between the permafrost and the structure play an important role in the study of the law of deformation and the measures for the prevention and control of pile foundations. In order to study the creep law and the development tendency of the contact surface between permafrost and concrete, it is necessary to establish an accurate creep model. In this study, based on the Nishihara model, a nonlinear element and damage factor D were introduced to establish an intrinsic model of permafrost-concrete contact surfaces considering the effect of shear stress...

Epistasis among driver mutations is pervasive and explains relevant features of cancer, such as differential therapy response and convergence towards well-characterized molecular subtypes. Furthermore, a growing body of evidence suggests that tumor development could be hampered by the accumulation of slightly deleterious passenger mutations. In this work, we combined empirical epistasis networks, computer simulations, and mathematical models to explore how synergistic interactions among driver mutations affect cancer progression under the burden of slightly deleterious passengers...

Measuring inbreeding and its consequences on fitness is central for many areas in biology including human genetics and the conservation of endangered species. However, there is no consensus on the best method, neither for quantification of inbreeding itself nor for the model to estimate its effect on specific traits. We simulated traits based on simulated genomes from a large pedigree and empirical whole-genome sequences of human data from populations with various sizes and structures (from the 1,000 Genomes project)...

We explore the FeRh magnetic phase transition (MPT) and magnetic phase domain (MPD) with the introduction of surface acoustic waves (SAWs). The effects of the SAW pulses with different pulse widths and powers on resistance-temperature loops are investigated, revealing that the SAW can reduce the thermal hysteresis. Meanwhile, the SAW-induced comb-like antiferromagnetic (AFM) phase domains are observed. By changing the pulse width and SAW frequency, we further realize a writing-erasing process of the different comb-like AFM phase domains in the mixed-phase regime of the cooling transition branch...

Allergic inflammation, which is the pathogenesis of allergic rhinitis and asthma, is associated with disruption of the airway epithelial barrier due to the effects of type 2 inflammatory cytokines, i.e. interleukin-4 and interleukin-13 (IL-4/13). The anti-allergic inflammatory effect of β-eudesmol (BE) on the tight junction (TJ) of the airway epithelium has not previously been reported. Herein, the barrier protective effect of BE was determined by measurement of transepithelial electrical resistance and by paracellular permeability assay in an IL-4/13-treated 16HBE14o- monolayer...

Previous research demonstrating that positive episodic simulation enhances future expectancies has relied on explicit expectancy measures. The current study investigated the effects of episodic simulation on implicit expectancies. Using the Future Thinking Implicit Relational Assessment Procedure (FT-IRAP), participants made true/false decisions to indicate whether or not they expected positive/negative outcomes after adopting orientations consistent or inconsistent with an optimistic disposition. The outcome measure, DIRAP, was based on response time differences between consistent and inconsistent blocks...

Given the pressing requirements for sustainable development in civil aviation, conducting a synergistic evolution analysis of the supply and demand aspects in the airport green development holds great significance. This analysis helps achieve sustainable airport development and facilitates the green transformation of civil aviation development. Taking a collaborative learning approach and utilizing historical data from Guangzhou Baiyun International Airport spanning 2008 to 2019, the supply-demand composite system for airport green development was deconstructed into two subsystems-demand and supply-and relevant evaluation index systems were established in this paper...

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Hospitals are experiencing an influx of patients in active behavioral crises, leading to restraints as a behavior management strategy. Over 100 staff participated in simulation training designed to manage escalating patient behavior. The training had a direct impact on the reduction of restraint use and increased preparedness and confidence of participants managing escalating patient behavior. Results suggest simulation can be an effective strategy to train medical staff to manage challenging behavior and reduce restraint use...

Results from a needs assessment conducted by nursing professional development practitioners across several clinics in the Midwest showed current educational methods to prepare for medical emergencies were insufficient. A champion model was used to complete in situ medical emergency response simulations. This proved to be an effective method for staff preparation when resources were limited and identified opportunities for practice improvement.