Functional Approach Research Articles

Exploring Potential Therapeutics: Targeting Dengue Virus NS5 through Molecular Docking, ADMET Profiling, and DFT Analysis

Dengue fever is defined as a mosquito-borne Flaviviridae viral infection. It has become a huge public health issue worldwide. Dengue research has grown in recent years. The structure of the viral genome has been decoded, with the nonstructural protein NS5 acting as a possible target. The NS5 compound has an MTase domain contributing in RNA capping, adding an RdRp domain contributing in viral replication process. On the light of considering the NS5 as a possible medicinal target, this research included molecular docking studies executed using the Schrödinger suite software to examine 1412 compounds that were 80% similar to s-adenosyl-l-homocysteine,Top five compounds were chosen based on their sTable binding energies comparing to the reference. We next used the pkcsm web server to examine the ADMET characteristics of the top five ligands. Four compounds were identified as promising candidates for future therapeutic development. Finally, further analyzed using density functional theory approach.

Load frequency control of interconnected power system using cuckoo search algorithm

This paper presents a new time-domain multi-objective function approach for solving load frequency control issue in an interconnected power system. The performance of interconnected power system in each area is validated for overshoot and settling time values of frequency change and tie-line power exchange. An objective function is created with the goal of enhancing proportional integral derivative (PID) controller settings by reducing overshoot and achieving faster time-domain settling times. The efficiency of the proposed time-domain multi-objective function is evaluated in a two-area thermal power plant using a nature-inspired cuckoo search optimization (CSA) technique. By comparing the time-domain simulation results of the test system with the existing integral error-based objective functions IAE, ISE, ITAE, and ITSE, the proposed objective function is validated. Further, a sensitivity analysis were carried out to analyze the robustness of the proposed multi-objective function under various uncertain conditions.

Size, polyglycerol grafting, and net surface charge of iron oxide nanoparticles determine their interaction and toxicity in Caenorhabditis elegans

The widespread application of engineered nanoparticles (NPs) in environmental remediation has raised public concerns about their toxicity to aquatic organisms. Although appropriate surface modification can mitigate the ecotoxicity of NPs, the lack of polymer coating to inhibit toxicity completely and the insufficient knowledge about charge effect hinder the development of safe nanomaterials. Herein, we explored the potential of polyglycerol (PG) functionalization in alleviating the environmental risks of NPs. Iron oxide NPs (ION) of 20, 100, and 200 nm sizes (IONS, IONM and IONL, respectively) were grafted with PG to afford ION-PG. We examined the interaction of ION and ION-PG with Caenorhabditis elegans (C. elegans) and found that PG suppressed non-specific interaction of ION with C. elegans to reduce their accumulation and to inhibit their translocation. Particularly, IONS-PG was completely excluded from worms of all developmental stages. By covalently introducing sulfate, carboxyl and amino groups onto IONS-PG, we further demonstrated that positively charged IONS-PG-NH3+ induced high intestinal accumulation, cuticle adhesion and distal translocation, whereas the negatively charged IONS-PG-OSO3– and IONS-PG-COO– were excreted out. Consequently, no apparent deleterious effects on brood size and life span were observed in worms treated by IONS-PG and IONS-PG bearing negatively charged groups. This study presents new surface functionalization approaches for developing ecofriendly nanomaterials.

Molecular heat transport across a time-periodic temperature gradient.

The time-periodic modulation of a temperature gradient can alter the heat transport properties of a physical system. Oscillating thermal gradients give rise to behaviors such as modified thermal conductivity and controllable time-delayed energy storage that are not present in a system with static temperatures. Here, we examine how the heat transport properties of a molecular lattice model are affected by an oscillating temperature gradient. We use analytical analysis and molecular dynamics simulations to investigate the vibrational heat flow in a molecular lattice system consisting of a chain of particles connected to two heat baths at different temperatures, where the temperature difference between baths is oscillating in time. We derive expressions for heat currents in this system using a stochastic energetics framework and a nonequilibrium Green's function approach that is modified to treat the nonstationary average energy fluxes. We find that emergent energy storage, energy release, and thermal conductance mechanisms induced by the temperature oscillations can be controlled by varying the frequency, waveform, and amplitude of the oscillating gradient. The developed theoretical approach provides a general framework to describe how vibrational heat transmission through a molecular lattice is affected by temperature gradient oscillations.

First-principles study of hydrogen sulfide decomposition on Sc-Ti3C2O2 single-atom catalyst.

Hydrogen sulfide gas poses significant risks to both human health and the environment, with the potential to induce respiratory and neurological effects, and a heightened fatality risk at elevated concentrations. This article investigates the catalytic decomposition of H2S on a Sc-Ti3C2O2 single-atom catalyst(SAC) using the density functional theory-based first-principles calculation approach. Initially, the adsorption behavior of H2S on Ti3C2O2-MXene was examined, revealing weak physical adsorption between them. Subsequently, the transition metal atom Sc was introduced to the Ti3C2O2 surface, and its stability was studied, demonstrating high stability. Further exploration of H2S adsorption on Sc-Ti3C2O2 revealed direct dissociation of H2S gas molecules into HS* and H*, with HS* binding to Sc and H* binding to O on the Ti3C2O2 surface, resulting in OH groups. Using the transition state search method, the dissociation of H2S molecules on the SAC's surface was investigated, revealing a potential barrier of 2.45eV for HS* dissociation. This indicates that the H2S molecule can be dissociated into H2 and S with the action of the Sc-Ti3C2O2 SAC. Moreover, the S atom left on the catalyst surface can aggregate to produce elemental S8, desorbing on the catalyst surface, completing the catalytic cycle. Consequently, the Sc-Ti3C2O2 SAC is poised to be an efficient catalyst for the catalytic decomposition of H2S. The Dmol3 module in Materials Studio software based on density functional theory is used in this study. The generalized gradient approximation method GGA-PBE is used for the exchange-correlation function. The complete LST/QST and the NEB methods in the Dmol3 module were used to study the minimum energy path of the dissociation of hydrogen sulfide molecules on the catalyst surface.

Forecasting Electricity Demand in Greece: A Functional Data Approach in High Dimensional Hourly Time Series

Forecasting Electricity Demand in Greece: A Functional Data Approach in High Dimensional Hourly Time Series

Beyond subsistence? The role of rural cooperatives in driving smallholder commercialization in Ethiopia

AbstractThe transition from subsistence to market‐oriented agriculture holds the potential to boost rural economic progress and improve the well‐being of the rural poor in developing countries. Despite this potential, there is limited understanding of the key drivers for smallholder commercialization. In this study, we utilize comprehensive three‐wave panel data collected from three major maize‐producing regions in Ethiopia to examine the role of agricultural cooperatives in promoting smallholder commercialization. Employing a double‐hurdle model, we smallholder commercialization as a two‐step decision process involving market participation and the extent of participation (sales quantity), conditional on market participation. Unobserved heterogeneity is accounted for using a correlated random effect procedure, and the potential endogeneity of cooperative membership is addressed through a control function approach. The findings reveal that cooperative membership increases the probability of market participation and the intensity of sales. However, further analysis demonstrates a heterogeneous relationship between cooperative membership and commercialization, underscoring the importance of targeted interventions to boost the contribution of cooperatives to rural development through commercialization. The main findings highlight that promoting smallholder commercialization through farmer groups necessitates implementing policies to increase cooperative membership, coupled with allocating resources that enhance the contribution of agricultural cooperatives [EconLit Citations: Q12, Q13, Q18].

Optimal carrying capacity in rural tourism: Crowding, quality deterioration, and productive inefficiency

This paper introduces a novel framework for characterizing destination overcrowding in rural tourism using a production approach. We build upon destination life cycle, carrying capacity, and consumer preference theories to characterize optimal levels of overnight stays in the presence of disutility from crowding. Using panel data for rural tourism in Spanish provinces, we model crowding non-linearly as a demand shifter within a service production function. To deal with plausible endogeneity, we use a control function approach within a Stochastic Frontier regression. Consistent with our theoretical predictions, we show there is a non-linear concave relationship between overnight stays and crowding. We calculate optimal carrying capacity levels (turning points) for each province and illustrate which regions are exhibiting negative externalities from overcrowding.

A comparative study on the parametrization of a time-variable geopotential model from GRACE monthly solutions

AbstractThe gravity field of the Earth is time-dependent due to several types of mass variations which take place on different time scales. Usually, the time-variability of the gravitational potential of the Earth is expressed by the monthly determination of a static geopotential model based on data from gravity field missions. In this paper, the variability of the potential is parameterized by a functional approach which contains a polynomial trend and periodic contributions. The respective parameters are estimated based on the monthly solutions derived from the GRACE and GRACE-FO gravity field mission up to a maximum degree of expansion $$n_\text {max}=96$$ n max = 96 . As a preliminary data analysis, a Fourier analysis is performed on selected potential coefficients from the available monthly solutions of the GFZ. The indicated frequency components are then used to formulate a time-dependent analytical approach to describe each Stokes coefficient’s temporal behaviour. Different approaches are presented that include both polynomial and periodic components. The respective parameters for modelling the temporal variability of the coefficients are estimated in a Gauss-Markov model and tested for significance by statistical methods. Extensive comparative numerical studies are carried out between the newly generated model variants and the existing monthly GRACE, GRACE-FO and the existing time dependent EIGEN-6S4 solutions. The numerical comparisons make it clear that estimated models based on all available monthly solutions describe the essential periods very well, but such monthly events that deviate strongly from the mean behaviour of the signal show less precision in the space domain. Models that are estimated based on fourteen consecutive monthly solutions, covering one selected year, represent the amplitudes much more precise. The statements made apply to four initial data used, which are filtered to varying degrees. In particular, DDK2, DDK5 and DDK8, as well as unfiltered coefficients were used. For all the model approaches used, it can be seen that the potential coefficients contain up to about $$n\approx 40$$ n ≈ 40 in case of DDK5 periodically signals with annual, semi-annual or quarterly, as well as Luna nodal periods and do not vary significantly beyond that degree. Only an offset can be estimated significantly for all Stokes coefficients.

A kinetic Monte Carlo approach for Boolean logic functionality in gold nanoparticle networks

Nanoparticles interconnected by insulating organic molecules exhibit nonlinear switching behavior at low temperatures. By assembling these switches into a network and manipulating charge transport dynamics through surrounding electrodes, the network can be reconfigurably functionalized to act as any Boolean logic gate. This work introduces a kinetic Monte Carlo-based simulation tool, applying established principles of single electronics to model charge transport dynamics in nanoparticle networks. We functionalize nanoparticle networks as Boolean logic gates and assess their quality using a fitness function. Based on the definition of fitness, we derive new metrics to quantify essential nonlinear properties of the network, including negative differential resistance and nonlinear separability. These nonlinear properties are crucial not only for functionalizing the network as Boolean logic gates but also when our networks are functionalized for brain-inspired computing applications in the future. We address fundamental questions about the dependence of fitness and nonlinear properties on system size, number of surrounding electrodes, and electrode positioning. We assert the overall benefit of having more electrodes, with proximity to the network’s output being pivotal for functionality and nonlinearity. Additionally, we demonstrate an optimal system size and argue for breaking symmetry in electrode positioning to favor nonlinear properties.

Environmental Efficiency of Monsoon Rice (Oryza sativa) Production between Transplanting and Broadcasting Sowing Methods in Myanmar

Introduction Myanmar relies on rice for its food security and economic significance, ranking seventh in the world for rice exports as of 2021. The most significant concern in rice production is exceeding the recommended nitrogen (N) fertilizer usage rate. Nitrogen is a crucial fertilizer for rice production, but it poses negative environmental consequences, such as nitrous oxide emissions. Therefore, this study intended to assess the technical (TE) and environmental efficiency (EE) of monsoon rice production in Myanmar and compare the efficiencies of broadcasting (BC) and transplanting (TP) sowing methods. Methods A translog stochastic frontier production function approach estimated the output-oriented technical efficiency and environmental efficiency of monsoon rice production. The study conducted face-to-face interviews with 317 farmers in Nay Pyi Taw Union Territory, Myanmar. Results The overall mean TE and EE were 81% and 23%, respectively. The average TE and EE for N fertilizer were 84% and 35% using the TP method and 80% and 20% using the BC method, respectively. Conclusion Our findings confirmed that the TP method was technically and environmentally superior to the BC method. The adoption of the TP method should be promoted by highlighting its positive impacts on achieving sustainable monsoon rice production in Myanmar.

Some results on a nonlinear fractional equation with nonlocal boundary condition

The aim of this paper is to derive sufficient conditions for the existence, uniqueness, and Hyers–Ulam stability of solutions to a new nonlinear fractional integro‐differential equation with functional boundary conditions, using several fixed‐point theorems, the multivariate Mittag‐Leffler function and Babenko's approach. A few examples are also presented to illustrate the applications of our results based on approximate values of a couple of Mittag‐Leffler functions calculated by Python codes. Furthermore, the approaches used have a wide range of applications to various fractional differential equations with initial or boundary conditions or integral equations in complete spaces.

Ascent and Attachment in Pea Plants: A Matter of Iteration

Pea plants (Pisum sativum L.) can perceive the presence of potential supports in the environment and flexibly adapt their behavior to clasp them. How pea plants control and perfect this behavior during growth remains unexplored. Here, we attempt to fill this gap by studying the movement of the apex and the tendrils at different leaves using three-dimensional (3D) kinematical analysis. We hypothesized that plants accumulate information and resources through the circumnutation movements of each leaf. Information generates the kinematical coordinates for the final launch towards the potential support. Results suggest that developing a functional approach to grasp movement may involve an interactive trial and error process based on continuous cross-talk across leaves. This internal communication provides evidence that plants adopt plastic responses in a way that optimally corresponds to support search scenarios.

Leveraging Self-Supervised Vision Transformers for Segmentation-based Transfer Function Design.

In volume rendering, transfer functions are used to classify structures of interest, and to assign optical properties such as color and opacity. They are commonly defined as 1D or 2D functions that map simple features to these optical properties. As the process of designing a transfer function is typically tedious and unintuitive, several approaches have been proposed for their interactive specification. In this paper, we present a novel method to define transfer functions for volume rendering by leveraging the feature extraction capabilities of self-supervised pre-trained vision transformers. To design a transfer function, users simply select the structures of interest in a slice viewer, and our method automatically selects similar structures based on the high-level features extracted by the neural network. Contrary to previous learning-based transfer function approaches, our method does not require training of models and allows for quick inference, enabling an interactive exploration of the volume data. Our approach reduces the amount of necessary annotations by interactively informing the user about the current classification, so they can focus on annotating the structures of interest that still require annotation. In practice, this allows users to design transfer functions within seconds, instead of minutes. We compare our method to existing learning-based approaches in terms of annotation and compute time, as well as with respect to segmentation accuracy. Our accompanying video showcases the interactivity and effectiveness of our method.

Influences of radial basis function approach on flexural analysis of laminated plate embedded on elastic medium foundation subjected to transverse load used in industries

Influences of radial basis function approach on flexural analysis of laminated plate embedded on elastic medium foundation subjected to transverse load used in industries

Nonadiabatic Field with Triangle Window Functions on Quantum Phase Space.

Recent progress on the constraint coordinate-momentum phase space (CPS) formulation of finite-state quantum systems has revealed that the triangle window function approach is an isomorphic representation of the exact population-population correlation function of the two-state system. We use the triangle window (TW) function and the CPS mapping kernel element to formulate a novel useful representation of discrete electronic degrees of freedom (DOFs). When it is employed with nonadiabatic field (NaF) dynamics, a new variant of the NaF approach (i.e., NaF-TW) is proposed. The NaF-TW expression of the population of any adiabatic state is always positive semidefinite. Extensive benchmark tests of model systems in both the condensed phase and gas phase demonstrate that the NaF-TW approach is able to faithfully capture the dynamical interplay between electronic and nuclear DOFs in a broad region, including where the states remain coupled all the time, as well as where the bifurcation characteristic of nuclear motion is important.

One-loop matching of the type-III seesaw model onto the Standard Model Effective Field Theory

In previous works [1, 2], we have performed the one-loop matching of both type-I and type-II seesaw models for neutrino masses onto the Standard Model Effective Field Theories (SMEFT). In the present paper, by matching the type-III seesaw model onto the SMEFT at the one-loop level, we complete this series of studies on the construction of low-energy effective field theories (EFTs) for the canonical seesaw models. After integrating out the heavy fermionic triplets in the type-III seesaw model via both functional and diagrammatic approaches, we find 33 dimension-six (dim-6) operators in the Warsaw basis and their Wilson coefficients, while the number of dim-6 operators is 31 (or 41) for the EFT of type-I (or type-II) seesaw model. Furthermore, we calculate the branching ratios of radiative decays of charged leptons in the EFT. Then, the relationship between the beta function of the quartic Higgs coupling λ in the full theory and that of λEFT in the EFT is clarified. Finally, we briefly discuss the phenomenological implications of three types of seesaw EFTs and propose working observables that are sensitive to the four-fermion operators, which could be used to distinguish among different seesaw models in collider experiments.

A Metal-Catalyzed Functional Group Exchange Approach to Carbon-Labeled Carboxylic Acids

A Metal-Catalyzed Functional Group Exchange Approach to Carbon-Labeled Carboxylic Acids

Correction to: Dynamic clustering of spatial–temporal rainfall and temperature data over multi‑sites in Yemen using multivariate functional approach

Correction to: Dynamic clustering of spatial–temporal rainfall and temperature data over multi‑sites in Yemen using multivariate functional approach

Iron-Catalyzed, Light-Driven Decarboxylative Alcoxyamination.

An iron-catalyzed visible-light driven decarboxylative alkoxyamination is disclosed. In the presence of FeBr2 and TEMPO, a large array of carboxylic acids including marketed drugs and biobased molecules is turned into the corresponding alkoxyamine derivatives. The versatility of the latter offers an entry towards molecular diversity generation from abundant starting materials and catalyst. Overall, this method proposes a unified and general approach for LMCT-based iron-catalyzed decarboxylative functionalization.