Experimental Data Research Articles

Energy and exergy performances of low-density polyethylene plastic particles assisted by microwave heating.

Plastic waste can exist naturally for hundreds of thousands of years and harm humans, animals, and the environment. In this study, the energy and exergy performances (absorbed energy, energy efficiency, absorbed exergy, and exergy efficiency) of LDPE (low-density polyethylene) plastic particles assisted by microwave heating based on the experimental data as affected by microwave power, feeding load, and chamber volume were evaluated and analyzed. The results showed that as the microwave power raised from 500 to 900 W, the feeding load changed from 10 to 30g, and the chamber volume decreased from 200 to 100ml, (a) the absorbed energy at the heating time of 60min increased from 19.73kJ, 5.84kJ, and 22.71kJ to 37.69kJ; (b) the energy efficiency for the whole heating process increased from 1.10%, 0.32%, and 1.26% to 2.09%; (c) the absorbed exergy at the heating time of 60min increased from 0.308, 0.091, and 0.091 to 0.724kJ; and (d) the exergy efficiency for the whole heating process increased from 0.017, 0.005, and 0.023 to 0.040%, respectively.

Graphene Oxide Decorated with Nickel Cobaltite Nanoparticles as an Adsorbent for Cationic Methyl Green Dye: Kinetic, Isotherm, and Thermodynamic Studies

‎تم في هذه الدراسة ، تزيين ‏رقائق أكسيد الجرافين (‏GO‏) بجسيمات ‏كوبلتيت النيكل النانوية ‏NiCo2O4‎‏(‏NC‏) عن طريق الترسيب في ‏الموقع ، وتم استخدام المتراكب ‏المحضر (‏NC: GO‏) كسطح ماز لإزالة ‏صبغة الميثيل الخضراء ( ‏MG‏) من ‏المحاليل المائية. تم التحقق من ‏التغطية الناجحة لأوكسيد الجرافين ‏بجزيئات كوبلتيت النيكل النانوية ‏‏(‏NC‏) باستخدام دراسات ‏FT-IR‏ وحيود ‏الأشعة السينية (‏XRD‏). كانت أحجام ‏الجسيمات البلورية لل ‏NC‏ و ‏ لل ‏GO‏ المزين ب NCهي ‏‎10.53‎‏ نانوميتر ‏‏9.30 نانومتر على التوالي. تم دراسة ‏تأثير العديد من العوامل التجريبية ‏، بما في ذلك زمن التلامس ، وكمية ‏السطح الماز ، ودرجة الحرارة. كان ‏وقت التلامس الأمثل وكمية السطح 120 ‏دقيقة و 3 مجم / لتر على التوالي. ‏تتلائم بيانات الامتزاز بشكل أفضل مع ‏ايزوثيرم ‏Freundlich‏. تم استخدام ‏أربعة نماذج حركية لتتبع عملية ‏الامتزاز: معادلة زائفة من الدرجة ‏الأولى ، ومعادلة زائفة من الدرجة ‏الثانية ، ومعادلة الانتشار داخل ‏الجسيمات ، ومعادلة بويد. أظهرت ‏نمذجة البيانات التجريبية أن حركية ‏الامتزاز كانت ممثلة بشكل جيد ‏بنموذج الرتبة الثانية الزائفة (‏R2 ‎‎= 0.9945‎‏) مع معدل ثابت سرعة يبلغ 3.2 ‏‏× 10 - 3 (جم / مجم. دقيقة). يتم ‏امتصاص صبغة ‏MG‏ تدريجيًا بواسطة ‏الجسيمات النانوية ‏NC‏ من خلال ‏الانتشار داخل الجسيمات ويتم ‏الاحتفاظ بها بعد ذلك في مسام أصغر. ‏أظهرت قيم التحليل الديناميكي ‏الحراري أن عملية امتزاز صبغة ‏MG‏ ‏كانت ماصة للحرارة بطبيعتها ، و ‏تلقائية وعملية الامتزاز فيزيائية. الكلمات المفتاحية: الانتشار داخل الجسيمات ، المسافات البينية، النموذج الزائف من الدرجة الأولى ، معادلة بويد

Network Subgraph-based Method: Alignment-free Technique for Molecular Network Analysis

Background: Comparing directed networks using the alignment-free technique offers the advantage of detecting topologically similar regions that are independent of the network size or node identity. Objective: We propose a novel method to compare directed networks by decomposing the network into small modules, the so-called network subgraph approach, which is distinct from the network motif approach because it does not depend on null model assumptions. Methods: We developed an alignment-free algorithm called the Subgraph Identification Algorithm (SIA), which could generate all subgraphs that have five connected nodes (5-node subgraph). There were 9,364 such modules. Then, we applied the SIA method to examine 17 cancer networks and measured the similarity between the two networks by gauging the similarity level using Jensen- Shannon entropy (HJS). Results: We identified and examined the biological meaning of 5-node regulatory modules and pairs of cancer networks with the smallest HJS values. The two pairs of networks that show similar patterns are (i) endometrial cancer and hepatocellular carcinoma and (ii) breast cancer and pathways in cancer. Some studies have provided experimental data supporting the 5-node regulatory modules. Conclusion: Our method is an alignment-free approach that measures the topological similarity of 5-node regulatory modules and aligns two directed networks based on their topology. These modules capture complex interactions among multiple genes that cannot be detected using existing methods that only consider single-gene relations. We analyzed the biological relevance of the regulatory modules and used the subgraph method to identify the modules that shared the same topology across 2 cancer networks out of 17 cancer networks. We validated our findings using evidence from the literature.

Direct visualization of emergent metastatic features within an ex vivo model of the tumor microenvironment.

Metabolic conditions such as hypoxia, nutrient starvation, and media acidification, together with interactions with stromal cells are critical drivers of metastasis. Since these conditions arise deep within tumor tissues with poor access to the bloodstream, the observation of nascent metastases in vivo is exceedingly challenging. On the other hand, conventional cell culture studies cannot capture the complex nature of metastatic processes. We thus designed and implemented an ex vivo model of the tumor microenvironment to study the emergence of metastatic features in tumor cells in their native 3-dimensional (3D) context. In this system, named 3MIC, tumor cells spontaneously create ischemic-like conditions, and it allows the direct visualization of tumor-stroma interactions with high spatial and temporal resolution. We studied how 3D tumor spheroids evolve in the 3MIC when cultured under different metabolic environments and in the presence or absence of stromal cells. Consistent with previous experimental and clinical data, we show that ischemic environments increase cell migration and invasion. Importantly, the 3MIC allowed us to directly observe the emergence of these pro-metastatic features with single-cell resolution allowing us to track how changes in tumor motility were modulated by macrophages and endothelial cells. With these tools, we determined that the acidification of the extracellular media was more important than hypoxia in the induction of pro-metastatic tumor features. We also illustrate how the 3MIC can be used to test the effects of anti-metastatic drugs on cells experiencing different metabolic conditions. Overall, the 3MIC allows us to directly observe the emergence of metastatic tumor features in a physiologically relevant model of the tumor microenvironment. This simple and cost-effective system can dissect the complexity of the tumor microenvironment to test perturbations that may prevent tumors from becoming metastatic.

Impact of Mesenchymal Stem Cells on the Gut Microbiota and Microbiota Associated Functions in Inflammatory Bowel Disease: A Systematic Review of Preclinical Evidence on Animal Models.

Inflammatory bowel disease (IBD) is a global health problem in which gut microbiota dysbiosis plays a pivotal pathogenic role. Mesenchymal stem cells (MSCs) therapy has shown promising application prospects for its powerful immune regulation and tissue repair ability. Recent experimental data suggest that MSCs also regulate the composition of gut microbiota. The current review analyzed, for the first time, the research data linking MSCs and gut microbiota modulation in IBD models aiming at assessing the role of gut microbiota in MSCs repair of IBD. A comprehensive and structured literature search was performed up to January 2023 on the PubMed, Web of Science, and Scopus databases. The quality and risk of bias assessment followed the PRISMA guidelines and SYRCLE's tool. A total of nine pre-clinical studies on animal models were included. Although the dose and route of MSCs applied were quite heterogeneous, results showed that MSCs displayed protective effects on intestinal inflammation, including mice general assessment, immunoregulation, and intestinal barrier integrity. Meanwhile, studies showed positive effects on the composition of gut flora with MSCs administration, which had been characterized by restoration of Firmicutes/ Bacteroides balance and reduction of Proteobacteria. The beneficial bacteria Akkermansia, Bifidobacterium, and Lactobacillus were also distinctly enriched, and the pathogenic bacteria Escherichia-Shigella was conversely decreased. The alpha and beta diversity were also regulated to resemble those of healthy mice. Microbial metabolic functions, such as biosynthesis of secondary bile acid and sphingolipid metabolism, and some biological behaviors related to cell regeneration were also up-regulated, while cancer function and poorly characterized cellular function were down-regulated. Current data support the remodeling effect on gut microbiota with MSC administration, which provides a potential therapeutic mechanism for MSCs in the treatment of IBD. Additional studies in humans and animal models are warranted to further confirm the role of gut microflora in MSCs repairing IBD.

Activation of Polycystin-1 Signaling by Binding of Stalk-derived Peptide Agonists.

Polycystin-1 (PC1) is the membrane protein product of the PKD1 gene whose mutation is responsible for 85% of the cases of autosomal dominant polycystic kidney disease (ADPKD). ADPKD is primarily characterized by the formation of renal cysts and potential kidney failure. PC1 is an atypical G protein-coupled receptor (GPCR) consisting of 11 transmembrane helices and an autocatalytic GAIN domain that cleaves PC1 into extracellular N-terminal (NTF) and membrane-embedded C-terminal (CTF) fragments. Recently, signaling activation of the PC1 CTF was shown to be regulated by a stalk tethered agonist (TA), a distinct mechanism observed in the adhesion GPCR family. A novel allosteric activation pathway was elucidated for the PC1 CTF through a combination of Gaussian accelerated molecular dynamics (GaMD), mutagenesis and cellular signaling experiments. Here, we show that synthetic, soluble peptides with 7 to 21 residues derived from the stalk TA, in particular, peptides including the first 9 residues (p9), 17 residues (p17) and 21 residues (p21) exhibited the ability to re-activate signaling by a stalkless PC1 CTF mutant in cellular assays. To reveal molecular mechanisms of stalk peptide-mediated signaling activation, we have applied a novel Peptide GaMD (Pep-GaMD) algorithm to elucidate binding conformations of selected stalk peptide agonists p9, p17 and p21 to the stalkless PC1 CTF. The simulations revealed multiple specific binding regions of the stalk peptide agonists to the PC1 protein including an "intermediate" bound yet inactive state. Our Pep-GaMD simulation findings were consistent with the cellular assay experimental data. Binding of peptide agonists to the TOP domain of PC1 induced close TOP-putative pore loop interactions, a characteristic feature of the PC1 CTF signaling activation mechanism. Using sequence covariation analysis of PC1 homologs, we further showed that the peptide binding regions were consistent with covarying residue pairs identified between the TOP domain and the stalk TA. Therefore, structural dynamic insights into the mechanisms of PC1 activation by stalk-derived peptide agonists have enabled an in-depth understanding of PC1 signaling. They will form a foundation for development of PC1 as a therapeutic target for the treatment of ADPKD.

Learning-Assisted Fast Determination of Regularization Parameter in Constrained Image Reconstruction.

To leverage machine learning (ML) for fast selection of optimal regularization parameter in constrained image reconstruction. Constrained image reconstruction is often formulated as a regularization problem and selecting a good regularization parameter value is an essential step. We solved this problem using an ML-based approach by leveraging the finding that for a specific constrained reconstruction problem defined for a fixed class of image functions, the optimal regularization parameter value is weakly subject-dependent and the dependence can be captured using few experimental data. The proposed method has four key steps: a) solution of a given constrained reconstruction problem for a few (say, 3) pre-selected regularization parameter values, b) extraction of multiple approximated quality metrics from the initial reconstructions, c) predicting the true quality metrics values from the approximated values using pre-trained neural networks, and d) determination of the optimal regularization parameter by fusing the predicted quality metrics. The effectiveness of the proposed method was demonstrated in two constrained reconstruction problems. Compared with L-curve-based method, the proposed method determined the regularization parameters much faster and produced substantially improved reconstructions. Our method also outperformed state-of-the-art learning-based methods when trained with limited experimental data. This paper demonstrates the feasibility and improved reconstruction quality by using machine learning to determine the regularization parameter in constrained reconstruction. The proposed method substantially reduces the computational burden of the traditional methods (e.g., L-curve) or relaxes the requirement of large training data by modern learning-based methods, thus enhancing the practical utility of constrained reconstruction.

Analyzing the Nuclear Structure of 13O-13B and 13N-13C Mirror Nuclei

In the context of the shell model, electromagnetic transitions were used to analyze the nuclear structure of a mirror nucleus with the same mass number, A = 13. The shell model investigation was performed by calculating the root mean square (rms) for the proton, neutron, matter and charge radii, occupancies, the excitation energies, as well as electromagnetic moments, using the elements of a body density matrix of the PSDMOD two-body effective interactions carried out in the psdpn-shell model space. The present results adopted the harmonic oscillator's single particle eigen functions and Hartree-Fock approximation. In addition, the effect of core polarization was added using the effective charge and effective g factors to calculate electromagnetic moments. To acquire a fair analysis of the information, the core polarization has to be present. The outcomes were compared with experimental data

Analytic Prediction of Rotor Broadband Noise with Serrated Trailing Edges with Applications to Urban Air Mobility Aircraft

Theoretical predictions for broadband noise generated by rotors with serrated trailing edges are presented. This study extends Lyu and Ayton’s model for serrated trailing-edge noise to account for factors such as finite span length, the accurate acoustic attenuation rate of trailing-edge noise, modified spanwise wavenumber, and the proper scattering factor. This new model is implemented in the rotorcraft broadband noise tool, UCD‐QuietFly. The validation results demonstrate a satisfactory level of agreement with the experimental data for serrated trailing‐edge noise of a wing section, a hovering rotor, and a forward‐flight rotor. Next, the effects of serration parameters, such as the number of serrations, serrations starting radial location, serration geometry, and serration height, on rotor broadband noise are investigated. For example, it is observed that sine-wave, chopped peak, or sawtooth serration shapes provide the most significant noise reduction among the various shapes considered. Finally, broadband noise reduction through serrations is applied to two urban air mobility aircraft scenarios: a six‐passenger quadrotor and a quiet helicopter. For the quadrotor, serrated trailing edges show a noise reduction potential of over 9 dB, with higher reductions observed at higher tip speeds and fewer blades. A quiet helicopter equipped with serrated blades in forward flight achieves a maximum noise reduction of over 10 dB in the forward direction.

Treatment of Reactive Orange 16 Dye-Bearing Wastewater by Electro-Fenton Process with Stainless-Steel Electrodes: Statistical Optimization and Operational Analysis

Abstract: In the current work, the Electro-Fenton (EF) based Reactive Orange 16 (RO16) dye treatment was studied and compared with central composite (CC) and Taguchi design (TD) statistical optimization tools. Color removal (RC) and COD decay (RCOD) were chosen responses for the effect of pH (A), electrolysis time (B), initial dye concentration (C), and current density (D). The facecentred CC design and L16 orthogonal array were used in the experimental procedures. At optimal conditions, the coefficient of determination (R2) values of 0.99 for CC and 0.97 for TD suggest statistical significance and good model agreement. The results of the ANOVA and Prob. > F values supported the model’s successful experimental data fitting. Taguchi method was found as an appropriate methodology for parameter percentage contributions with fewer experimental runs. Moreover, the S/N ratio charts proved to be a successful CC design replacement. The current density and pH were found to be the most important factors for the EF process. A higher biodegradability (BOD5/COD) and minimum iron concentration (0.45 mg/L) in the effluent sludge demonstrated good environmental disposal suitability. In the last, the effect of various inhibitors/scavengers (SO4 −2, PO4 −3, EDTA, etc.) on the EF process performance was also carried out.

Online course as a means of developing master's professional competencies: results of a pedagogical experiment

The article proposes a solution to a scientific problem, which is to substantiate the feasibility of using online courses in the professional training of masters in the pedagogical university, to develop an online course and experimentally test its effectiveness as a means of developing the professional competencies of masters in the speciality 014~Secondary Education (Mathematics). The author used the following methods of scientific research: pedagogical experiment, observation (for systematic perception and analysis of learning activities, motivation and personal growth of students in the context of blended learning), testing (to determine the level of logical thinking and development of students’ professional competences), questionnaire (to monitor the ergonomics and efficiency of the online course and the Mathematics teacher’s e-portfolio), expert evaluation of the developed online course, and methods of mathematical statistics (for proper processing of experimental data and verification of the online course’ effectiveness). The results of the control stage of the study indicate a positive trend in the development of mathematical, information and educational, methodological, psychological and pedagogical, and professional and technological competencies of students in the experimental group. The final test of the online course was chosen as a tool for determining the level of mathematical competencies of the masters in the experimental group. The reliability of the assessment of the masters’ professional competencies was confirmed by testing the hypothesis of the normal distribution of test results according to the Shapiro-Wilk test. In addition, a close correlation between students' academic achievement level in an online course and the level of logical thinking development was substantiated using the Student’s t-test. Prospects for further research include the development of online courses on Mathematics teaching methods with an emphasis on methodical, professional, and technological competencies; a detailed study of the impact of the latest information technologies (artificial intelligence, virtual and augmented reality, web programming, etc.) on the development of students’ information and educational professional competences in distance and blended learning.

Medicinal Properties of Crotalaria burhia: A Review

Background: Natural products have a crucial role in the discovery and development of drug molecules. The secondary metabolites derived from the plant have potential therapeutic value and reveal many pharmacological effects. Crotalaria burhia Buchham, a Leguminaceae herb, is mostly present in arid parts of India, Pakistan, China, and Afghanistan. Shinio, Bhip, Bhata, Ghugato, and Ban Sutra are just a few of the names it goes by. It is used to cure gout, eczema, hydrophobia, and inflammation. Plant root porridge is used for typhoid, wounds and cuts, rheumatism, flatulence, earaches, nasal bleeding, and stone problems. The powder form of the plant is used for digestive disorders. The plant has potent pharmacological activity and is also carcinogenic and anticarcinogenic in nature. Various phytoconstituents are present, like tannins, amino acids, alkaloids, steroids, triterpenoids, mucilage, flavonoids, gum, polyphenols, anthraquinones, carbohydrates, glycosides, and saponins. Croburhine is a novel pyrrolizidine alkaloid obtained from it. This review focuses on the existing knowledge of the phytochemistry and pharmacological action of C. burhia, which will provide broad information for a proper assessment of the plant as a medicinal agent. Methods: The experimental analysis and data reported on the species of Crotalaria were reviewed from 2005 to 2022. Various databases were used as article sources, like Medline and Pubmed, and a literature review was done using the keywords Crotalaria burhia, habitat, species, pharmacological action, and traditional uses. Result: On the basis of our perception, we have stated that the species Crotalaria burhia is a golden herb that possesses potent pharmacological activities. It is widely used as a conventional drug for the cure of various diseases, but its active constituents need to be evaluated more for future drug development and pharmacological action. Conclusion: There were a total of 21 research articles about the phytochemical screening of herbs, which showed the presence of different active constituents like alkaloids, tannins, flavonoids, steroids, glycosides, mucilage, gum, polyphenols, carbohydrates, terpenoids, etc., which are responsible for different pharmacological activities like antioxidant, antimicrobial, anti-inflammatory, antinociceptive, antihypertensive, antitumor, and analgesic activity.

Sorption Efficacy of Weathered Basalt Rock for Metal Ions of Nuclear Importance

Background:: A safe and long-term isolation of radionuclides is crucial for efficient waste management in the nuclear fuel cycle. Clay minerals of geological origin are considered candidate barrier materials for the sequestration of nuclear waste for geological disposal applications. Objective:: The present study encompasses a systematic characterization of weathered basalt rock and the influence of its constituent clay minerals (formed mainly due to the weathering process) in the uptake of metal ions of nuclear importance, such as cesium (Cs+) and strontium (Sr2+). Methods: The structural profile of the weathered basalt has been investigated using different analytical techniques, including polarizing microscope, XRD, FTIR and EDXRF. The sorption behaviour of the rock sample for Cs+ and Sr2+ has been investigated in a comprehensive batch mode by varying the experimental conditions. The analytical findings for structure and batch sorption performance of the material have been further correlated to understand the influence of different parameters on the uptake of metal ions and the underlying mechanism. Results:: Structural analyses confirmed the presence of clay minerals viz., kaolinite, illite and montmorillonite in the sample. A comprehensive sorption performance assessment carried out in batch mode at different experimental conditions revealed that the uptake of both the metal ions was rapid and dependent on initial metal ion concentration and solution pH. The uptake of Cs+ ions was found to be higher as compared to the Sr2+ ions. EDXRF analysis confirmed the loading of Cs+ and Sr2+ on the weathered basalt. Experimental batch sorption data presented a better agreement with the theoretical Freundlich isotherm pertaining to the heterogeneous nature of the sorbent. Conclusion:: The studies highlight that the clay minerals formed by structural alteration of basalt rock upon intense weathering could be very useful in fixing the nuclear fission waste components such as Cs+ and Sr2+.

Common Flaws in Running Human Evaluation Experiments in NLP

Abstract While conducting a coordinated set of repeat runs of human evaluation experiments in NLP, we discovered flaws in every single experiment we selected for inclusion via a systematic process. In this squib, we describe the types of flaws we discovered, which include coding errors (e.g., loading the wrong system outputs to evaluate), failure to follow standard scientific practice (e.g., ad hoc exclusion of participants and responses), and mistakes in reported numerical results (e.g., reported numbers not matching experimental data). If these problems are widespread, it would have worrying implications for the rigor of NLP evaluation experiments as currently conducted. We discuss what researchers can do to reduce the occurrence of such flaws, including pre-registration, better code development practices, increased testing and piloting, and post-publication addressing of errors.

Analysis of the Optical Properties and Electronic Structure of Semiconductors of the Cu2NiXS4 (X = Si, Ge, Sn) Family as New Promising Materials for Optoelectronic Devices

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within the framework of density functional theory. For calculations, ab initio codes VASP and Wien2k were used. The high-precision modified Beke-Jones (mBJ) functional and the hybrid HSE06 functional were used to estimate the bandgap, electronic, and optical properties. Calculations have shown that when replacing Si with Ge and Sn, the band gap decreases from 2.58 eV to 1.33 eV. Replacing Si with Ge and Sn reduces the overall density of electronic states. In addition, new deep (shallow) states are formed in the band gap of these crystals, which is confirmed by the behavior of their optical properties. The obtained band gap values are compared with existing experimental measurements, demonstrating good agreement between HSE06 calculations and experimental data. The nature of changes in the dielectric constant, absorption capacity, and optical conductivity of these systems depending on the photon energy has also been studied. The statistical dielectric constant and refractive index of these materials were found. The results will help increase the amount of information about the properties of the materials under study and will allow the use of these compounds in a wider range of optoelectronic devices, in particular, in solar cells and other devices that use solar radiation to generate electric current.

Propagation effect of lightning electromagnetic field along real ground surface and its validation on correcting lightning location system errors

Artificially triggered lightning experimental data from Guangdong Comprehensive Observation Experimental Base on Lightning Discharge (GCOELD) was applied to analyze the propagation effect of lightning electromagnetic field along the real ground surface. The accuracy of the finite-difference time-domain (FDTD) on correcting lightning location system (LLS) errors was validated compared with the Elevation Model (EM). Results show that the wave-shape and time-delay of electromagnetic fields can be significantly affected when they propagate over the real ground surface. The time-delay of the field waveform become larger with an increasing roughness. The wavefront electric field is enhanced due to the reflection and variant of the wave when lightning waves propagate across the high and sharp terrain. Near the lightning strokes, the peak of vertical electric value decreases significantly with the electrostatic shielding effect. The max time delay calculated by FDTD is 8.34 μs; while that by EM is 6.55 μs. In the selected nine lightning stroke points, eight are positively revised by EM, and five by FDTD. Both FDTD and EM can be used on LLS error revision caused by the real ground surface around GCOELD, although EM is more efficient than FDTD in this case.

Novel Prediction Using TB-mBJ of Electronic Properties, Magnetic Exchange Couplings, and Half-Metallicity in CrCaSe Materials

In this study, we have performed investigations on the structural stability, elec-tronic band structures, magnetic exchange couplings, and half-metallic performance of CrxCa1-xSe materials using computational methods of density functional theory via GGA-WC, GGA-PBE and, TB-mBJ exchange-correlation potentials. The CrxCa1–xSe compounds are thermodynamically stable and synthesizable owing to their negative formation energies. The structural parameters of CrxCa1–xSe with GGA-WC and GGA-PBE approximations appear to be in excellent concordance compared to the experi-mental data and recent theoretical calculations. According to GGA-PBE and TB-mBJ calculations, the CrxCa1–xSe compounds revealed integral magnetic moments and a half-metallic behavior with better half-metallic gaps, and spin-polarization of 100%. The CrxCa1–xSe alloys appear to be better materials for use in spintronic devices.

Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin.

Fragment-based drug discovery (FBDD) aims to discover a set of small binding fragments that may be subsequently linked together. Therefore, in-depth knowledge of the individual fragments' structural and energetic binding properties is essential. In addition to experimental techniques, the direct simulation of fragment binding by molecular dynamics (MD) simulations became popular to characterize fragment binding. However, former studies showed that long simulation times and high computational demands per fragment are needed, which limits applicability in FBDD. Here, we performed short, unbiased MD simulations of direct fragment binding to endothiapepsin, a well-characterized model system of pepsin-like aspartic proteases. To evaluate the strengths and limitations of short MD simulations for the structural and energetic characterization of fragment binding, we predicted the fragments' absolute free energies and binding poses based on the direct simulations of fragment binding and compared the predictions to experimental data. The predicted absolute free energies are in fair agreement with the experiment. Combining the MD data with binding mode predictions from molecular docking approaches helped to correctly identify the most promising fragments for further chemical optimization. Importantly, all computations and predictions were done within 5 days, suggesting that MD simulations may become a viable tool in FBDD projects.

Gut-Gonad Perturbations in Type-1 Diabetes Mellitus: Role of Dysbiosis, Oxidative Stress, Inflammation and Energy-Dysbalance.

Type 1 diabetes mellitus is a major metabolic disorder that affects people of all age groups throughout the world. It is responsible for the alterations in male gonadal physiology in experimental models as well as in clinical cases. On the other side, diabetes mellitus has also been associated with perturbations in the gut physiology and microbiota dysbiosis. The accumulating evidence suggests a link between the gut and gonad as evident from the i) experimental data providing insights into type 1 diabetes mellitus induced gut perturbations, ii) link of gut physiology with alterations of testicular health, iii) role of gut microbiota in androgen metabolism in the intestine, and iv) epidemiological evidence linking type 1 diabetes mellitus with inflammatory bowel disease and male infertility. Considering all the pieces of evidence, it is summarized that gut dysbiosis, oxidative stress, inflammation and energy dys-balance are the prime factors involved in the gonadal damage under type 1 diabetes mellitus, in which the gut contributes significantly. Identification of novel biomarkers and intervention of suitable agents targeting these prime factors may be a step forward to restore the gonadal damage in diabetic conditions.

Probabilistic Translational Stability of Multilayered Cover System Based on Limited Experimental Data

Probabilistic Translational Stability of Multilayered Cover System Based on Limited Experimental Data