Miracle-dz/UniFAR-FTUs huggingface dataset:
Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery

The lack of biologically relevant protein structures can hinder rational design of small molecules to target G protein-coupled receptors (GPCRs). While ensemble docking using multiple models of the protein target is a promising technique for structure-based drug discovery, model clustering and selection still need further investigations to achieve both high accuracy and efficiency. In this work, we have developed an original ensemble docking approach, which identifies the most relevant conformations based on the essential dynamics of the protein pocket. This approach is applied to the study of small-molecule antagonists for the PAC1 receptor, a class B GPCR and a regulator of stress. As few as four representative PAC1 models are selected from simulations of a homology model and then used to screen three million compounds from the ZINC database and 23 experimentally validated compounds for PAC1 targeting. Our essential dynamics ensemble docking (EDED) approach can effectively reduce the number of false negatives in virtual screening and improve the accuracy to seek potent compounds. Given the cost and difficulties to determine membrane protein structures for all the relevant states, our methodology can be useful for future discovery of small molecules to target more other GPCRs, either with or without experimental structures.
Financial self-efficacy scale for people living in Aotearoa New Zealand (NZ-FSES)

As indicated by the increased amount of literature that examines the role of financial self-efficacy in current or future financial behaviours, it is important to have a valid and reliable tool to measure financial self-efficacy. This study contributes to this growing area of literature by validating a financial self-efficacy scale with New Zealanders. The sample consists of 303 individuals with diverse ages, cultural backgrounds, genders and educational levels. Results show that the scale has a strong reliability with a coefficient alpha of 0.94, capable of measuring both high and low levels of financial self-efficacy, and is equally accurate for participants of different genders, age groups and cultures.
Prevalence And Allele Frequency Of Colour Blindness In Al-Najaf Al Ashraf Province

Background: Colour blindness or colour vision deficiency is an inability or reduced ability to described certain colours, there are several types of colour blindness but the more common type red-green colour blindness that inherited x-linked disorder, hence it was more distribution in males (hemizygote) but it was less prevalent in females because she had two x chromosomes, she may be affected or a carrier to disorder. We examined 2470 participant (2158 male and 312 female) by using Ishihara plate (24 plates edited). This study conducted to find out the prevalence of colour blindness in Al-Najaf province. In the present study, Among those was screened for colour deficiency, 107 of them(4.33%)were diagnosed with colour blindness, the rate was a difference among gender 105(4.87 %) in male and it was 2(0.64) % in female. The deuteranomaly was the highest type 38(35.51%) then deuteranopia was 31(28.97 %), the protanomaly was 23(21.50%), the protanopia was 10(9.35%), At last, the achromacy was lowest 5(4.67 %) among infected colour blindness. The deutan :protan ratio was 2.03:1. This rate (in our study) was approximately similar to the rate recorded in Al-Qadisiyah University (5.2 % in male and 0.4% in female) and less the rate in the centre and north Iraq (Baghdad, Duhok and Erbil province).
Online Promotions and Hedonic Motives as Moderators in the Relationship Between e-Impulsive Buying Tendency and Customer Satisfaction: Evidence From India

Abstract This research aims to empirically examine the interrelationships between online impulse buying tendencies (IBT), hedonic motives, online promotions, impulse purchase decision (IPD), and customer satisfaction. A structured survey instrument was used to collect data from 625 consumers from southern India. After checking the psychometric properties of the survey instrument with structural equation modeling, the moderated-mediation model was analyzed using Hayes PROCESS. The results showed that (i) impulse purchase decision (IPD) mediated the relationship between impulsive buying tendency (IBT) and customer satisfaction (CS), (ii) hedonic motives moderated the relationship between IBT and IPD, and (iii) hedonic motives and online promotions moderate the relationship between IPD and CS. This study contributes to the literature because it provides valuable insight into two-way and three-way interactions among the significant variables in consumer behavior. The COVID-19 global pandemic brought a paradigm change in consumer behavior, and thus understanding the e-shopper’s IB behavior is critical for e-retailers to change their strategies to capture a broader market. The implications for marketing research are discussed.
Fusobacterium nucleatum and Malignant Tumors of the Digestive Tract: A Mechanistic Overview

Fusobacterium nucleatum (F. nucleatum) is an oral anaerobe that plays a role in several oral diseases. However, F. nucleatum is also found in other tissues of the digestive tract, and several studies have recently reported that the level of F. nucleatum is significantly elevated in malignant tumors of the digestive tract. F. nucleatum is proposed as one of the risk factors in the initiation and progression of digestive tract malignant tumors. In this review, we summarize recent reports on F. nucleatum and its role in digestive tract cancers and evaluate the mechanisms underlying the action of F. nucleatum in digestive tract cancers.
Phytochemical Screening and TLC Profiling of Combination Extracts of Avocado (Persea americana Mill.) and Papaya (Carica papaya) Leaves from Timor Island

Traditionally in the village of Alor, East Nusa Tenggara Province, a combination of avocado and papaya leaves is often used to treat malaria. To be able to be developed as an ingredient in traditional medicine, it is necessary to conduct preliminary research to determine the content of secondary metabolites contained in the combination of avocado and papaya leaves. This study aims to determine the secondary metabolites contained in avocado and papaya leaves through phytochemical screening and Thin Layer Chromatography (TLC) analysis. Extraction was carried out using methanol solvent by maceration, and the extract yield was 91.4%. Testing the content of secondary metabolites in avocado and papaya leaf extracts was carried out by phytochemical screening. Furthermore, the TLC test was carried out to confirm the presence of a positive group of compounds on phytochemical screening, and to determine the chromatographic profile of the extract. After being tested by phytochemical and TLC analysis, the extract contains several metabolites, including flavonoids, alkaloids, tannins, saponins, and steroids. The TLC system used in this study can separate the phytochemical content and give positive results that confirm the results of the phytochemical screening.
Leveraging experience quality to increase loyalty of digital wallet user in Indonesia

This study examines the effect of experience quality on loyalty to digital wallet users. The financial sector plays a role as a driving force for growth in the real sector, which can be done through capital accumulation and technological innovation. The novelty in this research is the addition of brand image and satisfaction variables as a mediation that has not been studied before. There are still inconsistencies in the results of previous studies regarding the direct effect of experience quality on loyalty. This study uses explanatory research with a quantitative approach. The sample size is 120 respondents to digital wallet users in Malang City. The purposive sampling method is the sampling technique in this study. The data were analyzed using structural equation modeling partial least square (SEM-PLS). The results of this study indicate that experience quality can directly improve brand image and satisfaction. Interestingly, this study found that experience quality directly did not have a significant effect on loyalty. The need to pay attention to service is the main key to customer satisfaction and brand image so that they can be loyal to digital wallet products.
Statistical and temporal trends analysis of rainfall in Bundelkhand region, Central India

Three timescale i.e. monthly, seasonal and annual rainfall data of Bundelkhand region, Central India, was analyzed for 40 years (1981-2020). The annual mean average rainfall for the region ranges between 657.7 mm and 1146.4 mm for the studied period with the month August receiving the highest amount of rainfall. The region receives about 90 % of its annual rainfall during South West Monsoon period i.e. from June to September. Temporal trend of rainfall for different timescale was analysed using nonparametric Mann-Kendall test and Sen’s slope estimator. Increasing and decreasing trend were found for the three timescale in which the study was carried out. Annual rainfall trend of Bundelkhand region is found to follow decreasing trend except for Sagar district. A decreasing South West Monsoon rainfall trend was also observed in 11 districts of Bundelkhand region.
Developing the Product Strategy via Product Life Cycle Simulation according to the System Dynamics Approach

Nowadays, it seems that prediction is one of the most important issues in all economicmanagerial fields gradually, new methods have been offered with the goal of minimizing the prediction error. Policy makers prefer to have mechanism which can help them to decide correctly because of multiplicity of variables which influence managerial issues. So, in order to achieve better and more accurate results with less error, policy makers are trying to refer to the prediction and simulation method. Historical methods are used in many complicated and nonlinear systems which predicting, controlling and modeling of them through classic method are very difficult and partially impossible. Product life cycle is an important concept that informs managers about dynamics competitive concepts. This paper is to propose a dynamics model to simulate product life cycle to help manager to formulate product policies. In this method, system behavior predicts during the time through feedback chains in systems parts.
Impacts of E-service Quality on Customer Satisfaction: A Case Study of Lazada

The most important issue for online shopping providers is how to retain customer satisfaction. To survive and thrive, they must improve their service quality. This study aims at identifying factors that affect Lazada’s customer satisfaction on its e-service quality as a leading e-commerce market in Vietnam. Data was gathered from 220 customers who used Lazada to buy products. The model test indicates four factors that positively influence customer satisfaction in terms of e-service quality at Lazada including web design, security, fulfillment, and customer service. A number of managerial implications are proposed for Lazada and other online shopping providers to improve service quality.
Basic Cost Engineering

Part 1 Capital cost estimates: capital cost estimating - an overview classification of capital cost estimates organizing the capital estimate conceptual estimating using master-format retrofitting and expansion of existing plants labour estimates importance of the capital estimate sources of international cost data. Part 2 Operating and manufacturing cost estimates: operating and manufacturing cost estimating - an overview estimating operating and manufacturing costs transition - construction to operation. Part 3 Financial analysis and reporting: profitability analysis - an overview life cycle costing and sensitivity analysis the finished report (and final problem) appendix a - cost engineering terminology appendix b - design and costing specifications for equipment appendix c - discrete compound interest tables appendix d - bibliography appendix e - answers to selected problems.
Biochar and Manure Applications Differentially Altered the Class 1 Integrons, Antimicrobial Resistance, and Gene Cassettes Diversity in Paddy Soils

Integrons are genetic components that are critically involved in bacterial evolution and antimicrobial resistance by assisting in the propagation and expression of gene cassettes. In recent decades, biochar has been introduced as a fertilizer to enhance physiochemical properties and crop yield of soil, while manure has been used as a fertilizer for centuries. The current study aimed to investigate the impact of biochar, manure, and a combination of biochar and manure on integrons, their gene cassettes, and relative antimicrobial resistance in paddy soil. Field experiments revealed class 1 (CL1) integrons were prevalent in all samples, with higher concentration and abundance in manure-treated plots than in biochar-treated ones. The gene cassette arrays in the paddy featured a broad pool of cassettes with a total of 35% novel gene cassettes. A majority of gene cassettes encoded resistance to aminoglycosides, heat shock protein, heavy metals, pilus secretory proteins, and twin-arginine translocases (Tat), TatA, TatB, and TatC. Both in combination and solo treatments, the diversity of gene cassettes was increased in the manure-enriched soil, however, biochar reduced the gene cassettes’ diversity and their cassettes array. Manure considerably enhanced CL1 integrons abundance and antimicrobial resistance, whereas biochar amendments significantly reduced integrons and antimicrobial resistance. The results highlighted the differential effects of biochar and manure on integrons and its gene cassette arrays, showing increased abundance of integrons and antibiotic resistance upon manure application and decrease of the same with biochar. The use of biochar alone or in combination with manure could be a beneficial alternative to mitigate the spread of antimicrobial resistance and bacterial evolution in the environment, specifically in paddy soils.
Rational and Translational Implications of D-Amino Acids for Treatment-Resistant Schizophrenia: From Neurobiology to the Clinics

Schizophrenia has been conceptualized as a neurodevelopmental disorder with synaptic alterations and aberrant cortical–subcortical connections. Antipsychotics are the mainstay of schizophrenia treatment and nearly all share the common feature of dopamine D2 receptor occupancy, whereas glutamatergic abnormalities are not targeted by the presently available therapies. D-amino acids, acting as N-methyl-D-aspartate receptor (NMDAR) modulators, have emerged in the last few years as a potential augmentation strategy in those cases of schizophrenia that do not respond well to antipsychotics, a condition defined as treatment-resistant schizophrenia (TRS), affecting almost 30–40% of patients, and characterized by serious cognitive deficits and functional impairment. In the present systematic review, we address with a direct and reverse translational perspective the efficacy of D-amino acids, including D-serine, D-aspartate, and D-alanine, in poor responders. The impact of these molecules on the synaptic architecture is also considered in the light of dendritic spine changes reported in schizophrenia and antipsychotics’ effect on postsynaptic density proteins. Moreover, we describe compounds targeting D-amino acid oxidase and D-aspartate oxidase enzymes. Finally, other drugs acting at NMDAR and proxy of D-amino acids function, such as D-cycloserine, sarcosine, and glycine, are considered in the light of the clinical burden of TRS, together with other emerging molecules.
CCTV in Schools: An Examination of Perceived Value of Surveillance

Abstract Concerns for security and academic performance have led to the increasing use of various surveillance technologies in educational institutions. This article reports an examination of the lived experiences and subjective insights of Nepali school administrators, teachers and students into the practice of closed-circuit television (CCTV) surveillance cameras. This highlights the challenges of maintaining a surveillance system to minimize risk factors and to create an educational environment in schools. This article based on a qualitative study utilized semi-structured interviews with administrators, teachers and students at three urban schools to explore their perceived value of CCTV surveillance cameras in schools, and non-participant observation to strengthen the data gathered through interviews. Findings indicate that CCTV surveillance cameras in these schools were predominantly aimed at controlling students’ and teachers’ non-compliant behaviors to promote academic performance. While the study explored how these schools utilized surveillance technology to their advantages, findings contribute to the practical understandings that the technology is equally subject to misuse and can victimize children, given the lack of legal regulations in place.
The effect of earnings management on tax avoidance with political connections as a moderating variable

This study aims to determine the effect of earnings management on tax avoidance and the role of political connections in moderating those relationships. The population in this study are manufacturing companies listed on the Indonesia Stock Exchange for the 2016-2020 period. There are 234 samples out of 835 total observations, produced by using purposive sampling. This study was tested by using Multiple Linear Regression Analysis and Moderated Regression Analysis. The results show that earnings management has a significant positive effect on tax avoidance and political connections strengthen the effect of earnings management on tax avoidance. This research used several control variables as well, which are firm size, leverage, profitability, firm value, and firm age, and the results show that profitability has a significant negative effect on tax avoidance, the firm value partially has a significant positive effect on tax avoidance, while firm size, leverage, and firm age have no significant effect on tax avoidance.
Roles of Mobilized Controls and Environmental Uncertainty on Supply Chain Resilience: An Empirical Study From Dynamic-Capabilities-View and Levers-of-Control Perspectives

COVID-19 creates big challanges to supply chain management. This article empirically examines the impact of management control systems (MCS) on managing supply chain resilience (SCR) to enhance organizational competitiveness under environmental uncertainty. Drawing on the dynamic capabilities view (DCV) theory and levers of control (LoC) framework, an industrial survey was conducted. Analyses performed on the collected data from 405 manufacturing firms reveal that the effects of MCS on SCR and organizational competitiveness depend on the nature and use of mobilized controls. Different from conventional wisdom, the study suggests that belief, boundary, and interactive systems enable firms to achieve SCR and these systems have positive effects on organizational competitiveness through SCR. Moreover, interestingly, diagnostic systems seem to play no role in strengthening SCR and organizational competitiveness. The study thus argues that firms should employ the enabling characteristics of belief and interactive systems, along with the controlling features of boundary systems to manage SCR and ultimately be more organizational-competitive. The research also uncovers that environmental uncertainty positively moderates the indirect effects of MCS on organizational competitiveness through SCR. Indeed, the study indicates that firms evolving in highly uncertain and dynamic environments tend to increase the use of different MCS to generate detailed information that is essential to strengthen SCR. Overall, this theory-based empirical research provides novel insights regarding how MCS would contribute to improving SCR and organizational competitiveness, especially under disruptions such as COVID-19.
Design and implementation of active neutral-point-clamped nine-level reduced device count inverter: an application to grid integrated renewable energy sources

Multilevel inverters are one of the preferred choices in medium-voltage and high-power applications in the recent past. Active neutral-point-clamped (ANPC) inverter is the most popular topology, especially in the class of five-level (5L) inverters. In this study, a nine-level topology with improved output waveform quality is proposed based on ameliorating the 5L ANPC inverter with least modifications. The addition of only two switches operating at line frequency to the conventional 5L ANPC inverter while maintaining an identical precursor part count is the proposed modification. A logic form equation-based active voltage balancing scheme that is independent of load current and power factor is developed to regulate the flying capacitor voltage at the reference value. The operating principle, salient features, and the developed control scheme are comprehensively detailed. The operation of the proposed inverter considering a grid integrated case is simulated in MATLAB/Simulink, and the results corresponding to steady-state and dynamic conditions are presented. The benefits of the proposed topology are elucidated by comparing it with other classic topologies considering various prominent viewpoints. This comparison has illustrated the proposed topology's distinctive characteristics and profound advantages. The performance validation, feasibility, and practicability of the proposed inverter are established through the experimental results obtained from a laboratory-scale prototype.
Comparison of short-term outcome of late preterm and term infants

We aimed to compare the rate of morbidity and mortality of late preterm and term infants during hospitalization in the third-level neonatal intensive care unit (NICU). 743 late preterm and 489 term infants who were born and followed up in the third level NICU were evaluated retrospectively. The birth weight, mode of delivery, gestational week, gender, duration of hospitalization, problems in neonatal and post-discharge period, and rate of mortality were investigated. The rate of mortality and morbidity were compared between the groups. of hospitalization. The rate of necrotizing enterocolitis, RDS and bronchopulmonary dysplasia was significantly higher in late preterms. Sixty-two (8.3%) of the late preterms and 88 (18%) of the term babies died. Congenital anomalies (55%) were the major cause of mortality in the term group, whereas RDS (35%), surgical interventions, long-term hospitalization, and infection were the main causes of mortality in the late preterm group. The high mortality rate in our study was because our study included only the babies hospitalized in the 3 rd level NICU. It must be kept in mind that late preterms experience most of the problems of ongoing prematurity; therefore, they should not be delivered unless there is absolute obstetric and/or fetal indication.