Polynomial expansion method for full wave three-dimensional analysis of dielectric waveguides and periodic structures.

In summary, the utilization of Legendre polynomial expansion in the modal analysis of stratified dielectric layers with doubly periodic permittivity profiles offers a departure from conventional methods. This novel approach, grounded in the analytical projection of Maxwell's equations onto the Hilbert space defined by Legendre polynomials, results in well-behaved algebraic equations. These equations, in turn, facilitate the derivation of propagation constants and electromagnetic field profiles, circumventing issues related to numerical instability and oscillatory behavior. Moreover, the method's adaptability to extend its application to nonperiodic dielectric waveguides through the periodic repetition concept further underscores its versatility and potential impact in electromagnetic field analysis. Finally, to validate the proposed method, we conducted a comparative analysis of three standard test cases against previously reported results in the literature. The comparison showcased a high level of agreement, affirming the accuracy and efficacy of the presented approach.

All optical divergence and gradient operators using surface plasmon polaritons.

In this paper, we propose a plasmonic structure based on Kretschmann configuration capable of performing various computational tasks, i.e. two dimensional isotropic differentiation, gradient and divergence computation. By means of two polarizers, a non-trivial topological charge can be generated in the transfer function of the structure thereby implementing a two dimensional differentiator. By using only one polarizer, on the other hand, the structure is able to compute either the gradient of the field distribution of a polarized light beam or the divergence of the field of an unpolarized light beam. The performance of the proposed structure in two dimensional differentiation has been assessed and compared with its other counterparts by a figure of merit introduced in [Opt. Express28, 898 (2020)10.1364/OE.379492]. The result proves the dominance of our two-dimensional differentiator over similar works in the literature.

Insights into the molecular mechanism of triazolopyrimidinone derivatives effects on the modulation of α1ß2γ2 subtype of GABAA receptor: An in silico approach.

Due to the importance of benzodiazepine drugs in clinical practice, such as the treatment of anxiety disorders, depression, and insomnia and the side effects of classical benzodiazepines, the study of new benzodiazepine agonists has received much attentions. In this work, we used in silico methods to explore the molecular mechanism of 1,2,4-triazolo [1,5-a] pyrimidinone derivatives in the modulation of α1ß2γ2 subtype of GABAA receptor. To this aim, molecular docking, molecular dynamics simulation (MD), post-MD analysis, binding free energy calculation, and prediction of ADME properties were performed. Results showed that all new compounds have a better binding affinity for the Benzodiazepine (BZD) site of the receptor than diazepam and compound 4c had the highest affinity among them. Moreover, a good agreement was observed between the calculated ΔGbinding and experimental IC50 values. Also, we noticed that residues in loop regions (particularly loop C and D-F in α1 and γ2 subunits, respectively) forming BZD binding site, take part in forming several H-bonds between the agonists and the receptor. Ser205, Thr207, Tyr160, and His102 of α1 subunit and Thr207 of γ2 subunit are mainly involved in forming H-bonds. Also, the orientation of agonists in the BZD binding site leads to π-π interactions with hydrophobic residues in loops A-F. Based on the DCCM analysis, the correlated motions in the γ2 subunit residues are greater than those of α1 subunit residues. Further, predicted ADME results indicated that all agonists meet the criteria. The triplicate MD simulation showed the reproducibility of the results and strengthened the study. Our results provide a comprehensive insight into the receptor-agonist interactions and clues for designing future BZD agonists.

Trunk-Pelvis Kinematics Variability During Gait and Its Association With Trunk Muscle Endurance in Patients With Chronic Low Back Pain.

The first purpose was to investigate the trunk muscle endurance, the second aim was to evaluate the trunk-pelvis kinematics during gait, and the third was to evaluate the relationship between trunk-pelvis kinematics and the trunk muscle endurance. Thirty participants (15 nonspecific chronic low back pain [NCLBP] and 15 healthy) were included. The authors first assessed trunk muscle endurance on endurance testing protocols. The authors next measured the trunk-pelvis kinematics during gait using a 3-dimensional motion capture system. Angular displacement, waveform pattern (CVp), and offset variability (CVo) were also examined. Statistical analysis revealed a significant difference in (1) the trunk muscle endurance and (2) sagittal, frontal, and transverse planes CVp between groups (P < .05). A significant moderate correlation was found between supine double straight-leg raise and frontal CVp (r = .521, P = .03) and transverse planes CVp (r = .442, P = .05). However, a significant moderate correlation was observed between prone double straight-leg raise and sagittal plane CVp (r = .528, P = .03) and transverse plane CVp (r = .678, P = .001). The relationship between (1) lower trunk extensor endurance with transverse and sagittal planes CVp and (2) lower abdominal muscle endurance with transverse and frontal planes CVp suggests that gait variability in these planes may result because of trunk muscle deconditioning accompanying NCLBP.

Changes in postural and trunk muscles responses in patients with chronic nonspecific low back pain during sudden upper limb loading.

BACKGROUND: Alterations in the neuromuscular control of the spine were found in patients with chronic low back pain (CLBP). Sudden loading of the spine is assumed to be the cause of approximately 12% of lower back injuries. However, some aspects of this problem, such as alterations in the sensory-motor control of the spine, remain questionable. This study investigated postural and neuro- motor changes in trunk muscles during sudden upper limb loading in patients with CLBP. METHODS: Electromyography of the erector spinae (ES) and transverses abdominis/internal oblique (TrA/IO) and external oblique (EOA) muscles were recorded in 20 patients with CLBP and 20 asymptomatic individuals with eyes open (EO) and eyes closed (EC) conditions. Moreover, measurements of the center of pressure (COP) and vertical ground reaction force (GRF) or Fz were recorded using a force plate. Data were analyzed using paired t-test and independent t-test at the significance level of 0.05. RESULTS: In patients with CLBP, decreased electrical activity of the ES muscle was observed under both the EO and EC conditions and that of the TrA/IO muscle was observed under the EO condition (p< 0.05). Other findings included a shorter peak latency of the ES muscle in the EO condition and a greater increase in the peak latency of the ES muscle following the EC condition (p< 0.05). No significant differences were observed in COP and GRF measurements between the groups. CONCLUSION: Electrical muscle activity may indicate less stiffening or preparatory muscle activity in the trunk muscle of patients with CLBP. Altered latency of the muscle may lead to microtrauma of lumbar structures and CLBP.

Theoretical study on the structure, spectroscopic, and current-voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin.

In this study, the electronic transport properties of 11-Cis and Trans retinal, components of rhodopsin, were investigated as optical molecular switches using the nonequilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT). These isomers, which can be reversibly converted into each other, were examined in detail. The structural and spectroscopic properties, including infrared (IR), Raman, nuclear magnetic resonance (NMR), and ultraviolet (UV) spectra, were analyzed using the hybrid B3LYP/6-311 + + G** level of theory. Complete vibrational assignments were performed for both forms utilizing the scaled quantum mechanical force field (SQMFF) methodology. To evaluate the conductivity of these molecules, we utilized current-voltage (I-V) characteristics, transmission spectra, molecular projected self-consistent Hamiltonian (MPSH), HOMO-LUMO gap, and second-order interaction energies (E2). The trendline extrapolation of the current-voltage plots confirmed our findings. We investigated the effect of different electrodes (Ag, Au, Pt) and various connection sites (hollow, top, bridge) on conductivity. The Ag electrode with the hollow site exhibited the highest efficiency. Our results indicate that the Cis form has higher conductivity than the Trans form.

DFT study on CO 2 capture using boron, nitrogen, and phosphorus-doped C 20 in the presence of an electric field.

Burning fossil fuels emits a significant amount of CO 2 , causing climate change concerns. CO 2 Capture and Storage (CCS) aims to reduce emissions, with fullerenes showing promise as CO 2 adsorbents. Recent research focuses on modifying fullerenes using an electric field. In light of this, we carried out DFT studies on some B, N, and P doped C 20 ( C 20 - n X n , n = 0, 1, 2, and 3; X = B, N, and P) in the absence and presence of an electric field in the range of 0-0.02 a.u.. The cohesive energy was calculated to ensure their thermodynamic stability showing, that despite having lesser cohesive energies than C 20 , they appear in a favorable range. Moreover, the charge distribution for all structures was depicted using the ESP map. Most importantly, we evaluated the adsorption energy, height, and CO 2 angle, demonstrating the B and N-doped fullerenes had the stronger interaction with CO 2 , which by far exceeded C 20 's, improving its physisorption to physicochemical adsorption. Although the adsorption energy of P-doped fullerenes was not as satisfactory, in most cases, increasing the electric field led to enhancing CO 2 adsorption and incorporating chemical attributes to CO 2 -fullerene interaction. The HOMO-LUMO plots were obtained by which we discovered that unlike the P-doped C 20 , the surprising activity of B and N-doped C 20 s against CO 2 originates from a high concentration of the HOMO-LUMO orbitals on B, N and neighboring atoms. In the present article, we attempt to introduce more effective fullerene-based materials for CO 2 adsorption as well as strategies to enhance their efficiency and revealing adsorption nature over B, N, and P-doped fullerenes and in the end, hope to encourage more experimental research on these materials within growing electric field for CO 2 capture in the future.

In-vitro cytotoxicity of biosynthesized nanoceria using Eucalyptus camaldulensis leaves extract against MCF-7 breast cancer cell line.

Cerium oxide nanoparticles possess unique properties that make them promising candidates in various fields, including cancer treatment. Among the proposed synthesis methods for CNPs, biosynthesis using natural extracts, offers an eco-friendly and convenient approach for producing CNPs, particularly for biomedical applications. In this study, a novel method of biosynthesis using the aqueous extract of Eucalyptus camaldulensis leaves was used to synthesize CNPs. Scanning electron microscopy and Transmission electron microscopy (TEM) techniques revealed that the synthesized CNPs exhibit a flower-like morphology. The particle size of CNPs obtained using Powder X-ray diffraction peaks and TEM as 13.43 and 39.25 nm. Energy-dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy confirmed the effect of biomolecules during the synthesis process and the formation of CNPs. The cytotoxicity of biosynthesized samples was evaluated using the MTT method demonstrating the potential of these samples to inhibit MCF-7 cancerous cells. The viability of the MCF-7 cell line conducted by live/dead imaging assay confirmed the MTT cytotoxicity method and indicated their potential to inhibit cancerous cells. Furthermore, the successful uptake of CNPs by MCF-7 cancer cells, as demonstrated by confocal microscopy, provides evidence that the intracellular pathway contributes to the anticancer activity of the CNPs. In general, results indicate that the biosynthesized CNPs exhibit significant cytotoxicity against the MCF-7 cancerous cell line, attributed to their high surface area.

Ionome mapping and amino acid metabolome profiling of Phaseolus vulgaris L. seeds imbibed with computationally informed phytoengineered copper sulphide nanoparticles.

This study reports the effects of a computationally informed and avocado-seed mediated Phyto engineered CuS nanoparticles as fertilizing agent on the ionome and amino acid metabolome of Pinto bean seeds using both bench top and ion beam analytical techniques. Physico-chemical analysis of the Phyto engineered nanoparticles with scanning-electron microscopy, transmission electron microscopy, X-ray diffraction, and Fourier Transform Infrared Spectroscopy confirmed the presence of CuS nanoparticles. Molecular dynamics simulations to investigate the interaction of some active phytocompounds in avocado seeds that act as reducing agents with the nano-digenite further showed that 4-hydroxybenzoic acid had a higher affinity for interacting with the nanoparticle's surface than other active compounds. Seeds treated with the digenite nanoparticles exhibited a unique ionome distribution pattern as determined with external beam proton-induced X-ray emission, with hotspots of Cu and S appearing in the hilum and micropyle area that indicated a possible uptake mechanism via the seed coat. The nano-digenite also triggered a plant stress response by slightly altering seed amino acid metabolism. Ultimately, the nano-digenite may have important implications as a seed protective or nutritive agent as advised by its unique distribution pattern and effect on amino acid metabolism.

Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19.

This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate the frontier orbitals and the chemical reactivity descriptors of these drugs. The frontier orbitals, which include both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), play an essential role in molecular interactions and chemical reactivity of molecule. Polarizability, which determines the response of the susceptibility of a molecule to an approaching charge, is higher in the more complex drugs such as Hydroxychloroquine, Remdesivir, and Ivermectin compare to the smaller drugs. The HOMO and LUMO orbital energies were calculated to obtain the energy gap of the studied drugs, which is in the following order: Favipiravir < Hydroxychloroquine, Remdesivir < Ivermectin < Artesunate < Artemether < Artemisinin. Generally, molecules with a larger energy gap have lower chemical reactivity and higher kinetic stability.

Fully-tunable microwave photonic filter with complex coefficients using tunable delay lines based on frequency-time conversions.

A fully electrically tunable microwave photonic filter is realized by the implementation of delay lines based on frequency-time conversion. The frequency response and free spectral range (FSR) of the filter can be engineered by a simple electrical tuning of the delay lines. The method has the capability of being integrated on a silicon photonic platform. In the experiment, a 2-tap tunable microwave photonic filter with a 3-dB bandwidth of 2.55 GHz, a FSR of 4.016 GHz, a FSR maximum tuning range from -354 MHz to 354 MHz and a full FSR translation range is achieved.

First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles.

From the first month of the COVID-19 pandemic, the potential antiviral properties of hydroxychloroquine (HCQ) and chloroquine (CQ) against SARS-CoV-2 suggested that these drugs could be the appropriate therapeutic candidates. However, their side effects directed clinical tests towards optimizing safe utilization strategies. The noble metal nanoparticles (NP) are promising materials with antiviral and antibacterial properties that can deliver the drug to the target agent, thereby reducing the side effects. In this work, we applied both the quantum mechanical and classical atomistic molecular dynamics approaches to demonstrate the adsorption properties of HCQ/CQ on Ag, Au, AgAu, and Pt nanoparticles. We found the adsorption energies of HCQ/CQ towards nanoparticles have the following trend: PtNP > AuNP > AuAgNP > AgNP. This shows that PtNP has the highest affinity in comparison to the other types of nanoparticles. The (non)perturbative effects of this drug on the plasmonic absorption spectra of AgNP and AuNP with the time-dependent density functional theory. The effect of size and composition of NPs on the coating with HCQ and CQ were obtained to propose the appropriate candidate for drug delivery. This kind of modeling could help experimental groups to find efficient and safe therapies.

First principle study of silver nanoparticle interactions with antimalarial drugs extracted from Artemisia annua plant.

Silver nanoparticles have a great potential in a broad range of applications such as drug-delivery carriers because of their antiviral and antibacterial properties. In this study, the coating properties of silver nanoparticle (size range of 1.6 nm) with three common anti-malarial drugs, Artemisinin, Artemether, and Artesunate have been studied by using the quantum mechanical and classical atomistic molecular dynamics simulation in order to use as the drug delivery to treat malaria and COVID-19 diseases. The optimized structure, frequencies, charge distribution, and the electrostatic potential maps of the three drug molecules were simulated by using the density functional theory (DFT) at the B3LYP/6-311++g(d,p) level of theory. Then, molecular dynamics simulation was used to study the coating of AgNP with each of these drugs. The affinity of interaction was obtained as Artesunate > Artemether > Artemisinin which is in agreement with the DFT results on the adsorption of drugs on the Ag(111) slab.

The effects of familiarization with loading, weight and size of loading on neuromuscular responses during sudden upper limb loading in chronic low back pain patients.

BACKGROUND: Changes in the motor control of the spine were found in patients with chronic low back pain (CLBP). Sudden loading of the spine is supposed to be the cause of about 12% of lower back injuries. However, some aspects of this problem, such as alterations in the sensory-motor control of the spine, remain questionable. OBJECTIVE: To investigate the effects of familiarization with loading, weight and size of loading on neuromuscular responses during sudden upper limb loading in CLBP patients. METHODS: In this quasi-experimental study surface electromyography of the erector spinae (ES) and transverses abdominis/internal oblique (TrA/IO) and external oblique (EOA) muscles were recorded in 7 men and 13 women with CLBP and 20 asymptomatic subjects (10 men and 10 women) aged 18-45 years from the general community familiarization. Moreover, investigating control of the posture measurements of the center of pressure (COP) and vertical ground reaction force (GRF) or Fz were recorded using a force plate. Data were analyzed using paired t-test and independent t-test with the significance level of 0.05. RESULTS: Data analyses were performed using SPSS version 18. Some electromyography and force plate variables were significantly different for different conditions in each group and between the asymptomatic and low back pain groups (p⩽ 0.05). CONCLUSION: Several motor control changes were observed in the CLBP patients. These patients showed decreased trunk muscle activity as well as too early and too delayed responses compared to asymptomatic subjects.

The Effect of Core Stabilization Exercises on Trunk-Pelvis Three-Dimensional Kinematics During Gait in Non-Specific Chronic Low Back Pain.

STUDY DESIGN: Controlled clinical trial study. OBJECTIVE: This study aimed to evaluate the effect of core stabilization exercise program (CSEP) on trunk-pelvis kinematics during gait in non-specific chronic low back pain (NCLBP). SUMMARY OF BACKGROUND DATA: NCLBP is a major public burden with variety of dysfunction including gait variability. METHODS: Thirty participants (15 NCLBP and 15 healthy) were included in this study via the convenience sampling method. NCLBP group were intervened via the 16 sessions CSEP 3 days for 6 weeks and trunk-pelvis kinematics (angular displacement, waveform pattern [CVp], and offset variability [CVo]) during gait, pain, disability were evaluated before and after the intervention. RESULTS: No significant differences in displacement and CVo in three planes were found between NCLBP and healthy groups. Independent t test was revealed that significant differences in CVp in the sagittal, frontal, and transverse planes were found between healthy and NCLBP in pre intervention. No significant changes in displacement and CVo were found as the result of intervention in NCLBP. Pain and disability decreased significantly after intervention. Paired t test revealed that the CSEP increased the frontal (P = 0.04) and transverse planes (P = 0.02) pattern variability significantly. However, there was a significant difference between groups in the sagittal plane CVp after intervention (sagittal plane CVp in healthy vs. NCLBP in post-CSE: mean difference = 14.1; P = 0.04). CONCLUSION: Considering the role of the deep trunk muscles in gait, and their common deconditioning in CLBP, a CSEP intervention may increase trunk-pelvis kinematic pattern variability. These results suggest CSEP may specifically increase transverse and frontal plane variability, indicating improved motor pattern replication through this movement planes. LEVEL OF EVIDENCE: 2.

Effect of ankle taping on postural control measures during grasp and release task in patients with chronic ankle instability.

OBJECTIVE: The aim of this study was to examine the effect of Mulligan ankle taping on center of pressure (COP) parameters during performance of a functional upper limb task in patients with chronic ankle instability (CAI). METHODS: A clinical controlled trial study designed between 4 ankle conditions: untaped and taped, CAI and healthy subjects. Fifteen subjects with CAI and 15 healthy controls were asked to grasp an object at their waist level and release it above shoulder level in an oblique pattern during performance of single-leg stance balance test. All the subjects performed 3 trials of single-leg stance with eyes opened before and after Mulligan taping on a force plate during performance of functional upper limb task. The mean displacement (mdCOP), range of COP excursion (rangeCOP) and average speed of COP (velCOP) in anteroposterior (AP) and mediolateral (ML) directions were analysed for differences between groups. RESULTS: mdCOP and rangeCOP in AP direction were significantly increased (P= 0.04 and 0.03, respectively) in the CAI group. Mulligan taping significantly reduced velCOP in AP and ML directions (P= 0.02). CONCLUSION: In CAI patients Mulligan ankle taping can improve postural control by decreasing velCOP, therefore Mulligan taping can have immediate positive effects on postural parameters and maintenance of dynamic postural control.

The radiated fields of the fundamental mode of photonic crystal fibers.

The six-fold rotational symmetry of photonic crystal fibers has important manifestations in the radiated fields in terms of i) a focusing phenomena at a finite distance from the end-facet and ii) the formation of low-intensity satellite peaks in the asymptotic far field. For our study, we employ a surface equivalence principle which allows us to rigorously calculate radiated fields starting from fully-vectorial simulations of the near field. Our simulations show that the focusing is maximal at a characteristic distance from the end-facet. For large-mode area fibers the typical distance is of the order 10xLambda with Lambda being the pitch of the triangular air-hole lattice of the photonic crystal fiber.