Miracle-dz/UniFAR-FTUs huggingface dataset:
Structural Perspective on Molecular Interaction of IgG and IgA with Spike and Envelope Proteins of SARS-CoV-2 and Its Implications to Non-Specific Immunity

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a ruthless killer of the human population and highly transmissible, has become a big threat to public health by spreading one of the most infectious coronavirus diseases (COVID-19) Vaccine production is of paramount importance at present, albeit it is a gradual and time taking process Since the predicament demand is immediate prevention, we hypothesized the utility of IgG2a LA5 and IgA antibodies developed inside the body after vaccination to assess its protective effects as non-specific immunity against SARS-CoV-2 Identifying the vaccine for repurposing, we considered the C-terminal domain of spike protein (S1-CTD) and envelope (E) protein for molecular interactions with aforesaid antibodies using computational and Bioinformatics tools in order to elucidate its practicality and applicability Our in silico findings exhibited the involvement of S1-CTD and E-protein hotspot residues as key players in molecular interaction with IgG2a LA5 and IgA and exhibited better binding efficiency (higher negative ∆G and lower Kd values) in comparison to their cognate host receptors (ACE2 and MPP5) Detailed hotspot residue analysis of S1-CTD and E-protein with IgG2a LA5 and IgA indicates that the existing vaccine could be used as a preventive measure against SARS-CoV-2 © 2020 by the authors
Additives for improved analysis of lipids by mass spectrometry

Matrix-assisted laser desorption/ionisation (MALDI) has rapidly been established as a suitable technique for lipid analysis. In MALDI lipids form a range of adducts (protonated ([M+H] \(^+\)) and cationic ([M+Na] \(^+\), [M+K] \(^+\))), leading to spectral complexity. Promotion of a single adduct type is therefore desirable. This thesis describes optimised sample preparation strategies for MALDI-MS and imaging of lipids in biological samples. Inclusion of salt additives in MALDI matrix solutions for analysis of biological samples is considered. Nitrate salt additives are found to increase sensitivity of a given adduct type in extract samples. Similar preparations deposited via airspray for imaging are shown to have limited use owing to blockage of the spray nozzle. Incorporation of lithium into tissue samples via formal fixation is demonstrated, enabling in situ structural characterisation of highly abundant lithium-lipid adducts in MALDI-MS and imaging. Analysis of formal fixed tissues is also shown to be compatible with a relatively new surface sampling technique: liquid-extraction surface-an) complexes, was used to allow electron-transfer dissocation (ETD) of [Mg+L\(_2\)]\(^2\)\(^+\) and [Ca+L\(_2\)]\(^2\)\(^+\)), giving rise to highly abundant fatty acid side-chain informative product ions.
Biosensors for Biogenic Amines: The Present State of Art Mini-Review

The analysis of biogenic amines in fresh and processed food is of great importance not only for the potential risk these compounds have on human health, but also because these amines can perform as chemical indicators of food quality and enable the assessment of food processing conditions and/or microbial contamination. A good option for a rapid detection of biogenic amines is the application of biosensors, as these devices enable the obtainment of results in a few minutes without pretreatment of the analyzed material. Biosensors for biogenic amines comprise various combinations of different enzymes for selective biorecognition and signal transduction systems and are based on different signal mechanisms. The present review gives a condensed overview of the recent developments and issues in the construction of biosensors for the detection of most common biogenic amines found in food and other protein-containing material.
Structure Determination of Pentacyclic Pyridoacridine Alkaloids from the Australian Marine Organisms Ancorina geodides and Cnemidocarpa stolonifera

Chemical investigation of two marine samples A. geodides and C. stolonifera led to the isolation of six pentacyclic pyridoacridine alkaloids, in which two compounds, ancorine A and cnemidine A, are new pyridoacridines. Their structures were determined by NMR spectroscopic analysis supported by quantum mechanical calculations of 13C NMR chemical shifts. This is the first study demonstrating that the pyridoacridine structure class can be assigned on the basis of quantum mechanical calculations. The isolated pyridoacridine alkaloids showed selective cytotoxicity against human prostate cancer cells (PC3) compared with human neonatal foreskin fibroblast noncancer cells (NFF).
New Sesquiterpene Dilactone from Pertya glabrescens

A germacranolide, namely pertilide (I), mp 186-187°C (dec.), [α]20D+1.4°, C15H16O4, was isolated from the leaves of Pertya glabrescens SCH. BIP. (Compositae). I yielded the 4, 5-epoxide (IV) on peracid oxidation, and the 1(10), 3-dien-14-oic acid (III) on catalytic hydrogenation. Chemical and spectroscopic studies (especially NMDR experiments on I, III and IV) led to the proposal for I of the structure formulated as I (devoid of its stereochemistry) in Chart 1. The results of X-ray crystallographic analysis of I and its dibromide (VI) established the stereochemistry of I as [1(10)Z, 4E]-(3R, 7R, 8S)-germacra-1(10), 4, 11(13)-triene-12, 8 : 14, 3-diolide.
A New Triphenyl-Type Neolignan and a Biphenylneolignan from the Bark of Illicium simonsii

A new triphenyl-type sesquineolignan, named simonsinol (1), was isolated from the bark of Illicium simonsii and its structure was elucidated based on the detailed analysis of its 1H- and 13C-NMR spectra. A new biphenylneolignan, named isomagnolone (5), was also isolated and its structure was determined by the analysis of the two dimensional (2D) NMR spectra.
Consumer Reactions to Products of Social Enterprises

Social enterprises that seek to pursue socially desirable goals through economic profits have received considerable attention in recent years. Despite the widespread attention paid to social enterprises, they often achieve limited success in markets. This research examines how types of enterprises affect consumer judgments. This research considers two types of enterprises: social and for-profit enterprises. Building on the stereotype content model, we propose that consumers perceive social enterprises using the dimensions of warmth and competence. Study 1 shows that a product of a for-profit enterprise is judged as having higher performance, but being less meaningful; in contrast, a product of a social enterprise is judged as warmer, but less competent. Further, in Study 2, we demonstrate that consumers’ willingness to buy products can be lowered when the products are offered by a social enterprise. Practical and theoretical implications are further discussed.
ULTRAVIOLET RADIATION IN ANTARCTICA: INHIBITION OF PRIMARY PRODUCTION

With the seasonal formation of the ozone hole over Antarctica, there is much concern regarding the effects of increased solar UV‐B radiation (280–320 nm) on the marine ecosystem in the Southern Ocean. In situ incubations of natural phytoplankton assemblages in antarctic waters indicate that under normal ozone conditions UV‐B radiation is responsible for a loss of approximately 4.9% of primary production in the euphotic zone, whereas UV radiation with wavelengths between 320 and 360 nm causes a loss of approximately 6.2%. When combined with data on the action spectrum for photoinhibition by UV radiation, our data suggest that the enhanced fluence of UV‐B radiation under a well‐developed ozone hole (150 Dobson units) would decrease daily primary productivity by an additional amount of 3.8%. Calculations that take into consideration the extent and duration of low stratospheric ozone concentrations during September to November indicate that the decrease in total annual primary production in antarctic waters due to enhanced UV‐B radiation would be 0.20%.
COUNTER TERRORISM FINANCE BY DETECTING MONEY LAUNDERING HIDDEN NETWORKS USING UNSUPERVISED MACHINE LEARNING ALGORITHM

Today's most immediate threat to address is terrorism. Terror organizations use illegal methods to raise their fund, such as scamming banks, fraud, donation, ransom and oil. This illicit money needs be laundered to be used within legal economy through financial institutions (FI). This paper is a complementary to our previous research. And it’s proposes an unsupervised machine learning technique for detecting Money Laundering hidden patterns, groups and transactions in a timely manner to counter terrorism finance. Two different algorithms were implemented and performance was measured, compared and summarized. The preliminary experimental results show the effectiveness of the proposed technique. Domain experts confirm that the proposed method has produced efficient accurate results by identifying and detecting similarities, hidden patterns, grouping across all transactions and all the suspicious accounts involved.
Vibrational spectroscopy of hydrous components

Water molecules, hydroxide ions and fluid inclusions are important components of many natural systems, and are also prominent in a variety of synthetic minerals and related technological materials. Water and OH ions can be both a major component required by the mineral's stoichiometry and an accidental trace component. The trace hydrous species can have a disproportionately important role in the physical, chemical, rheological, electronic and optical properties of the material. In minerals, hydrogen is most commonly bonded to oxygen. The strongly polar OH groups absorb infrared photons efficiently. Furthermore, if the OH groups are structurally oriented within the host, the amount of incident radiation absorbed can be strongly dependent upon the relative orientation of the OH dipole and the direction of linear polarization of the interrogating light. General discussions of the vibrational spectra of the water molecule and the OH ion are presented in many general spectroscopy texts such as Nakamoto (1978). The topic of the infrared spectroscopy of OH and H_2O in minerals has been reviewed in Farmer (1974) and more recently by Aines and Rossman (1984a).
Pre-adjusting data for the shape of the lactation curves in test-day model

A study on environmental effects included in a test-day model genetic evaluation revealed that the shape of lactation curves did not change over years. This feature allows a 2-step approach where testday records are pre-adjusted in a first step for time independent fixed effects (shape of lactation curves). Random effects and year dependent fixed effects are estimated in a second step. Genetic and permanent environment effects estimated in such a 2-step procedure were found to be virtually identical to those from a 1-step procedure. Two main advantages can be put forward from this approach: it requires less computing time and less computer memory. ___________________________________________________________________________________________________________________________________________________________________________________
Social Media, Visual Culture and Contemporary Identity

In developed nations, university students lead a rich digital life which includes maintaining connections through image-based social networks such as Instagram, Snapchat and Tinder. These ubiquitous technologies are shaping student identities and social practices in an ongoing manner. Social media is used to construct identity through visual branding, wherein individuals utilise imagery designed to attract followers and maintain careful curation of an online persona. In this digital economy, social capital is attached to attributes such as trustworthiness, authenticity and attractiveness. Regular social media use assists in the development of sophisticated visual practices, through which the everyday user shifts their own representation. Network members draw upon increased compositional knowledge and digital tools to depict themselves in a flattering manner which conveys a positive message about their identity as brand. Attractiveness and creativity become dominant factors in these online fora, whereas the widespread use of image editing tools draws trustworthiness and authenticity factors into question. This paper uses Social Learning Theory to explore the use of social media for identity construction, identifying issues inherent for students who place themselves in constant comparison to a wide range of peers, and ways in which educators can utilise these perspectives to inform teaching.
Sentiment Analysis for Online Product Reviews using NLP Techniques and Statistical Methods

: Opinion mining or sentiment analysis is the computational study of opinions or emotions towards aspects or things. The aspects are nothing but attributes or components of the individuals, events, topics, products and organizations. Opinion mining has been an active research area in Web mining and Natural Language Processing (NLP) in recent years. Online reviews are now popularly used for judging quality of product or service and inﬂuence decision making of users while selecting a product or service. Due to innumerous number of customer reviews on the web, it is diﬃcult to summarize them which require a faster opinion mining system to classify the reviews. Reviews is proposed as there are many user generated product reviews available online many researchers have explored various supervised and unsupervised machine learning techniques for binary classiﬁcation of reviews. In this paper, we can show that the statistical methods are often combined with traditional linguistic rules and representations. In view of these facts, we argue that the Naive Bayes classiﬁcation model and Hidden Markov Models is applied to analyze the polarity of the sentiment on online product reviews due to its computational simplicity and stochastic robustness.
Polymersomes for biomedical applications : surface functionalization of silicone-based polymer vesicles

Polymersomes prepared from amphiphilic block copolymers are of great interest for applications in diagnostic and therapeutic medicine. In drug delivery, for instance, cargo-carrying polymersomes that can target and attach to specific cell receptors will lead to greater drug efficacy and to fewer side effects. A key aspect considering such applications is to direct the polymersomes to a specific site in vivo, which requires the conjugation of targeting ligands to the surface of the polymeric self-assemblies. Such conjugation chemistry has in turn to fulfill several aspects comprising reaction selectivity and efficiency, stability of the resulting bond, biocompatibility and traceability. In this thesis, we present different chemical approaches of surface modification of silicone-based block copolymer vesicles. In a first trial, the covalent attachment of oligonucleotides was performed by specific alkyne-azide click-chemistry conjugation. In a second trial, we introduced a new conjugation chemistry that achieves the criteria mentioned before by simple conjugation of 4-formylbenzoate (4FB) functionalized polymersomes with 6-hydrazinonicotinate acetone hydrazine functionalized proteins and antibodies in aqueous buffer. To prove attachment of biomolecules to polymersomes, HyNic functionalized enhanced yellow fluorescent protein was attached to 4FB functionalized polymersomes, resulting in an average number of 5 eYFP molecules per polymersome. Two different polymersome-antibody conjugates were produced using either antibiotin IgG or trastuzumab. They showed specific targeting toward biotin-patterned surfaces and breast cancer cells. In addition, a new cationic silicone was synthesized, which assembles in certain aqueous salt solutions exclusively in vesicle structures. Because they form complexes with fluorescently labeled siRNA, such cationic silicone vesicles might be useful transfection agents. In summary, this thesis might impact the future generations and design of modern drug delivery systems.
Tunable sheathless microfluidic focusing using ion concentration polarization

In this study, we developed a tunable sheathless focusing method for focusing micrometer- and nanometer-sized particles, using ion concentration polarization (ICP) in an ion-selective, resin-coated channel. The particle movement was regulated using an electric field, and by varying the flow rate and ionic strength of the liquid solution; various phenomena were observed, depending on the particle properties. Here, we provide insights into the physical basis of the ICP-focusing phenomena, and a statistical approach for analyzing the particle movement. This ICP-focusing technology is an approach that could be applied for the separation and sorting of various particles, including cells, proteins, and bacteria.
Determination of Filtration Performances of Nanocomposite Hollow Fiber Membranes with Silver Nanoparticles

Abstract This study is focused on identifying the relationship between structural properties and filtration performance of membranes with and without AgNPs. For this purpose, Ag nanoparticles (AgNPs) (0, 0.2, 0.4, 0.8 wt%) were embedded into hollow fiber (HF) membranes by using the blending method. The dry-wet phase inversion method was used for the fabrication of HF membranes. Successful embedding of AgNPs into the HF membrane matrix was confirmed by different analytical techniques such as scanning electron microscopy (SEM) with energy-dispersive X-ray (EDX), water contact angle (CA), electrokinetic analyzer for zeta-potential measurement, and dynamic mechanical analyzer for mechanical stability. Model solutions (protein and real activated sludge) were used for the determination of filtration performance of pristine and nanocomposite membranes. AgNPs reduced the CA value of pristine membrane from 94°±1° to 69°±2°. From SEM-EDX measurement, it was realized that the dual-layer structure was obtained as wel.
Noise-related limits on the detectability of concentration variations of CH4 and CO with SCIAMACHY

We present results of a sensitivity analysis of CO and CH4 observations in the infrared with the spectrometer SCIAMACHY. 2D simulations of trace gas dispersion are used to predict the concentration distributions of the two target gases. Changes in the concentrations are converted into changes in incoming flux to the instrument by simulating the photon scattering through the atmosphere by using several radiative transfer programs, and the HITRAN database. The incoming flux is transferred to measured detector pixel counts and noise employing the SCIAMACHY instrument simulation software as developed in SRON. The computed noise is translated to uncertainties in the determination of concentrations using the Cramer-Rao formalism. We show that for earth albedo values above 10% and realistic noise values the CH4 concentrations can be determined with a precision better than 1%; for CO the error can be higher than 10% in unfavorable conditions. As a by-product, the sensitivities for measuring H2O and N2O are also given.
Viscosity of aqueous and alkaline solutions of poly(ethylene oxide)

Viscosity measurements over a wide range of temperature were made on aqueous solutions of poly(ethylene oxide) samples of different molar mass and of low polydispersity. Above ca. 308 K the Mark-Houwink exponent decreases and tends to a value of 0,50 at a lower critical solution temperature of 376 ± 2 K. The same value for this θ-temperature is derived also as that at which the slope of Stockmayer-Fixman plots tends to zero. At 298 K the unperturbed dimensions [〈r2〉0/M]1/2 = 0,089 nm · g−1/2 · mol1/2 and their temperature coefficient d ln 〈r2〉0/dT ≈ − 1,5 (±0,5) · 10−3 K−1. In aq. KOH the intrinsic viscosity [η] is virtually uninfluenced by pH at low-medium pH, but at high pH, [η] falls sharply. Viscosity and phase separation measurements yield θ-conditions in 1,24 M aq. KOH at 298 K. The derived polymer-water interaction parameters χ increase from 0,449 at 276 K to 0,493 at 358 K, but the enthaplic component χH is incapable of yielding a meaningful value for the solubility parameter δ2 of the polymer in such a hydrogen-bonding system. The calculated value of χ2 was 18,9 (kJ · dm−3)1/2.
Sequence variation, common tissue expression patterns and learning models: a genome-wide survey of vertebrate ribosomal proteins

Abstract Ribosomal genes produce the constituents of the ribosome, one of the most conserved subcellular structures of all cells, from bacteria to eukaryotes, including animals. There are notions that some protein-coding ribosomal genes vary in their roles across species, particularly vertebrates, through the involvement of some in a number of genetic diseases. Based on extensive sequence comparisons and systematic curation, we establish a reference set for ribosomal proteins (RPs) in eleven vertebrate species and quantify their sequence conservation levels. Moreover, we correlate their coordinated gene expression patterns within up to 33 tissues and assess the exceptional role of paralogs in tissue specificity. Importantly, our analysis supported by the development and use of machine learning models strongly proposes that the variation in the observed tissue-specific gene expression of RPs is rather species-related and not due to tissue-based evolutionary processes. The data obtained suggest that RPs exhibit a complex relationship between their structure and function that broadly maintains a consistent expression landscape across tissues, while most of the variation arises from species idiosyncrasies. The latter may be due to evolutionary change and adaptation, rather than functional constraints at the tissue level throughout the vertebrate lineage.
SYNERGISTIC INFLUENCE OF BENZOATE IONS ON INHIBITION OF CORROSION OF MILD STEEL IN 0.5M SULPHURIC ACID BY BENZOTRIAZOLE

The influence of benzoate anions on the corrosion inhibition effect of benzotriazole (BTA) for mild steel in sulfuric acid has been investigated. The investigation was carried out by electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization techniques. The addition of benzoate ions greatly enhances the inhibition efficiency of BTA in a synergistic manner. This effect has been attributed to co-adsorption of benzoate and protonated benzotriazole ions. While inhibition property of BTA has been attributed to adsorption of the molecules on the metal surface, through interaction of lone pair electrons on nitrogen atoms or π electrons of the aromatic ring, followed by polymeric complex formation. In acid solution, in presence of benzoate anions, protonated BTA molecules are adsorbed mostly by columbic attractions on the surface partially covered with benzoate anions.
Synthesis and Characterization of some Transition Metal Complexes of Thiosemicarbazones Derived from 2‐acetylpyrrole and 2‐acetylfuran

Copper(II), nickel(II), palladium(II), platinum(II), and silver(I) complexes of 2‐acetylpyrrole thiosemicarbazone (H2L1) and copper(II), nickel(II), platinum(II) and zinc(II) complexes of 2‐acetylfuran thiosemicarbazone (HL2) have been prepared and characterized by conductance, electronic, infrared, magnetic and 1H NMR spectral measurements in addition to elemental and thermogravimetrical analyses. Square‐planar structures are suggested for the H2L1 complexes of Cu(II), Ni(II), Pd(II) and Pt(II), whereas octahedral structures proposed for the HL2 complexes of Cu(II) and Ni(II); the Zn(II) and Ag(I) complexes are tetrahedral. Moreover, the results showed that the ligand H2L1 is bidentate in all of its complexes, and the ligand HL2 is either mono‐, di‐ or tridentate.