Human pancreatic α -amylase (HPA), which works as a catalyst for carbohydrate hydrolysis, is one of the viable targets to control type 2 diabetes. The inhibition lowers blood glucose levels and helps alleviate hyperglycemia complications. Herein, we systematically screened potential HPA inhibitors from library natural products by molecular modeling. modeling encompasses docking, MM/GBSA binding energy calculations, MD simulations, ADMET analysis. This research identified newboulaside B, A,...

We investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc Ti; Z P, As, Sn, Sb) having an 18 valence electron count. Calculations were performed by means density functional theory Boltzmann transport equation with constant relaxation time approximation, validated NiTiSn. The chosen half-Heuslers found to be indirect bandgap semiconductors, lattice thermal conductivity was comparable state-of-the-art materials. estimated power factor for NiScP, NiScAs,...

Abstract The double perovskite compound, Ba 2 AgIO 6 has been studied through density functional theory to explore its mechanical, electronic, and optical properties. To examine the mechanical stability of elastic constants, Young’s modulus, bulk modulus shear have computed. computed electronic properties show direct band gap semiconducting nature compound. are interpreted with help energy dependent dielectric tensor, absorption, reflection, refraction, loss spectra. From present study it is...

This study explored the use of TensorFlow image recognition model to identify herbaceous mimosa (Mimosa strigillosa) from digital images. There is a demand for such technology toward mapping spatial distribution these important perennial legumes in context pasture management and as well reclamation ground cover landscapes. provided evidence successful application identification images with final accuracy 95% or more. The complexity multiple objects this suspected induce fluctuations...

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We report here, structural, dynamic, and mechanical stability in pentagonal boron carbon nitride (p-BCN) monolayer, a new member of direct bandgap two-dimensional (2D) semiconductor. The identified visible range with excellent strength allows it to be promising candidate material optoelectronics, nanomechanics, optomechanical sensors. By employing density functional theory (DFT), we reveal unique geometrical reconstruction rigidity B–N C–N bond lengths applied strain. These quasi-sp3...

Aliovalent doping has been recently shown to remarkably improve energy resolution in some halide scintillators. Based on first-principles calculations we report the formation of DX-like centers a well-known scintillator material, Tl-doped NaI (NaI:Tl), when codoped with Ca or Ba. Our indicate net binding favoring defect complex (TlNa−+CaNa+) involving new cation-cation bond, instead isolated substitutional defects. The pair properties deep acceptor complex. Doping aliovalent anion impurity...

A comprehensive theory of gravitational quantum states ultracold neutrons in a rough waveguide is presented. The covers recent experiments which the were beamed between mirror and scatterer absorber. results are very good agreement with experimental data. analysis based on recently developed transport waveguides absorbing scattering walls. calculation done using two methods: an exact equation simplified model biased scattering-driven diffusion states. Both sets excellent each other. exit...

Using the first principle calculation, we investigated structural, electronic, and strain-dependent optical properties of two-dimensional hexagonal Silicon Carbide (SiC) Monolayer. We found that biaxial compressive strain loading gradually changes direct bandgap SiC into indirect semiconductor. The increases but reduces values static dielectric constant refractive index. Conversely, tensile decreases value result shows electronic can be engineered to desired by applying strain. large issue...

Breast cancer is the most common among women around world. Human Epidermal growth factor Receptor-2 (HER2) a membrane tyrosine kinase overexpressed in 30% of human breast cancers; thus, it serves as an important drug target. Currently available HER2 inhibitor lapatinib targets ATP binding site cytoplasmic domain, blocking autophosphorylation and activation HER-2. However, causes side effects like diarrhea, nausea, rash possible liver toxicity. As phytochemicals have fewer are relatively...

The realization of the stable structure Heusler compounds and study different properties is an important step for their potential application in spintronics magnetoelectronic devices. In this paper, using plane-wave pseudopotential method within framework density functional theory (DFT), we investigate 25 quaternary electronic, magnetic, mechanical properties. Open Quantum Materials Database (OQMD) used to screen a large number narrow down possible synthesizable materials. convex-hull...

Recently there has been a discernible shift from simple binary halide scintillators (e.g., NaI, CsI) toward host compounds that are structurally and electronically more complex. Besides SrI <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">2</sub> LaBr xmlns:xlink="http://www.w3.org/1999/xlink">3</sub> , several pseudobinary, ternary quaternary halides have emerged as promising for radiation detection. Here, we survey our recent first-principles...

Abstract The structural, electronic, and optical properties of HfS 2 /HfSe heterostructures (HSs) have been investigated using Density Functional Theory. HfSe monolayers with H T phases different stacking configurations were considered for the formation HSs. (1T)/HfSe (2H) is found to be most stable HS as compared other phases. All HSs show indirect band-gaps (1T) (2.07 eV), (1.63 (1.44 eV) valence band (VB) dominated by conduction (CB) leading type-II configuration. ab-sorption peaks in...

The conventional methods of aerial photogrammetry using helicopters or airplanes are costly and challenging for small areas. For a developing country like Nepal, where Geospatial data is in high demand, new competitive approach essential rapid spatial acquisition at low cost time. This article demonstrates how this can be achieved one the evolving remote sensing technology, Unmanned Aerial Vehicles (UAVs). application UAVs rapidly increasing Nepal due to its capability acquiring images...

The conductivity of the anionic surfactant sodium bis(2-ethylhexyl) sulfosuccinate (AOT) is measured in binary mixed solvent media containing 0.000, 0.080, 0.252, and 0.440 mass fractions methanol, ethanol, propan-1-ol at temperatures 298.15, 308.15, 318.15 K, separately, within concentration range ∼1.89 × 10–2 to 2.20 10–4 mol·kg–1. addition alcohols separately water decreases dielectric constant solvophobic effect increases viscosity entire investigations. dissociation AOT gives rise a...

Abstract SARS-CoV-2 virus is the serious health concern throughout world. A comprehensive investigation of binding active site with host receptor protein hACE2 important in designing effective drugs. In present work, major amino acid partners between CTD and have been studied are compared SARS-CoV RBD hACE2. Our show that some unique hydrogen bond pairs which were not reported previous work. Along bonding, salt-bridges, hydrophobic interactions contributions electrostatic van der Waals...

Hyperferroelectricity is an interesting phenomenon. The hexagonal ABC-type semiconductor LiZnAs was discovered to be hyperferroelectric (HFE) [Garrity et al., Phys. Rev. Lett. 112, 127601 (2014)]. ZnO a technologically important and possesses wurtzite crystal structure similar LiZnAs. It raises intriguing question of whether HFE. Here we use various approaches address this by determining the electric equation state, free energy under open-circuit boundary condition (OCBC), vibration...