Miracle-dz/UniFAR-FTUs huggingface dataset:
Enzymatic synthesis of nucleoside analogues from uridines and vinyl esters in a continuous-flow microreactor

We achieved the effective controllable regioselective acylation of the primary hydroxyl group of uridine derivatives catalyzed by Lipase TL IM from Thermomyces lanuginosus with excellent conversion and regioselectivity. Various reaction parameters were studied. These regioselective acylations performed in continuous flow microreactors are a proof-of-concept opening the use of enzymatic microreactors in uridine derivative biotransformations.
Spatio-temporal Parking Behaviour Forecasting and Analysis Before and During COVID-19

Parking demand forecasting and behaviour analysis have received increasing attention in recent years because of their critical role in mitigating traffic congestion and understanding travel behaviours. However, previous studies usually only consider temporal dependence but ignore the spatial correlations among parking lots for parking prediction. This is mainly due to the lack of direct physical connections or observable interactions between them. Thus, how to quantify the spatial correlation remains a significant challenge. To bridge the gap, in this study, we propose a spatial-aware parking prediction framework, which includes two steps, i.e. spatial connection graph construction and spatio-temporal forecasting. A case study in Ningbo, China is conducted using parking data of over one million records before and during COVID-19. The results show that the approach is superior on parking occupancy forecasting than baseline methods, especially for the cases with high temporal irregularity such as during COVID-19. Our work has revealed the impact of the pandemic on parking behaviour and also accentuated the importance of modelling spatial dependence in parking behaviour forecasting, which can benefit future studies on epidemiology and human travel behaviours.
Moving Ship Detection Based on Wakes Features in ATI-SAR Systems

Detecting moving ships of low signal-to-noise ratio (SNR) is a challenging task in synthetic aperture radar (SAR) images. In this paper, a ship detection method based on wakes features in along-track interferogram (ATI)-SAR systems is proposed. The ship radial velocity and spatial position, acquired by using the Kelvin wave spectrum characteristics and the geometrical relationship between the moving ship and its wake, are utilized to detect the moving ship on the basis of the multilook interferomatric magnitude and phase detections. Experimental results validate the effectiveness of the proposed method for the low-SNR moving ships.
A novel denoising framework for cerenkov luminescence imaging based on spatial information improved clustering and curvature-driven diffusion

With widely availed clinically used radionuclides, Cerenkov luminescence imaging (CLI) has become a potential tool in the field of optical molecular imaging. However, the impulse noises introduced by high-energy gamma rays that are generated during the decay of radionuclide reduce the image quality significantly, which affects the accuracy of quantitative analysis, as well as the three-dimensional reconstruction. In this work, a novel denoising framework based on fuzzy clustering and curvature-driven diffusion (CDD) is proposed to remove this kind of impulse noises. To improve the accuracy, the Fuzzy Local Information C-Means algorithm, where spatial information is evolved, is used. We evaluate the performance of the proposed framework systematically with a series of experiments, and the corresponding results demonstrate a better denoising effect than those from the commonly used median filter method. We hope this work may provide a useful data pre-processing tool for CLI and its following studies.
The role of affectivity in an expanded model of person-environment fit

The aim of the present study was to examine the various conceptualizations of person-environment fit including supplementary, complementary, needs-supplies, and demands-abilities perspectives, in order to clarify whether these were unique kinds of fit or whether they overlapped, given the lack of consistency among the operational definitions of person-environment fit. The person-environment fit perspectives were also examined at both the level of person-organization and person-job fit, which were then tested for their association with job satisfaction, life satisfaction, and perceived stress. Moreover, the role of affectivity in shaping individuals' judgments about fit with their environments was explored. Findings from a sample of 383 working adults revealed that person-organization fit and person-job fit are two interrelated but different constructs that are each composed of four components, namely value and personality congruence, integrative congruence, general congruence, and ability congruence. These fit components are clearly differentiated from the traditional perspectives of supplementary, complementary, needssupplies, and demands-abilities fit and should be considered in concert when investigating both organization and job fit. Moreover, although person-organization fit and person-job fit were both associated with increased job satisfaction, only person-organization fit was related to higher levels of life satisfaction whereas only person-job fit was related to lower levels of perceived stress. Finally, it was found that being higher in positive affectivity and lower in negative affectivity was strongly associated with reports of better person-organization and person-job fit and that person-organization fit and person-job fit partially mediated the effect of positive and negative affectivity on job satisfaction, life
Charge generation dynamics in polymer nonfullerene solar cells with low energy loss

Abstract. Polymer nonfullerene solar cells are emerging as an alternative of polymer fullerene solar cells. However, maximizing the short-circuit density and open-circuit voltage is a critical issue in these solar cells. Here, using ultrafast spectroscopy, we measured exciton relaxation and charge separation dynamics in polymer nonfullerene blend with low driving force. Our study indicates high polaron yield despite the energy loss of as low as 0.59 eV. This suggests that the small driving force has minimum detrimental effect in realizing high performance in polymer nonfullerene solar cells.
Tailoring a Tyrosine-Rich Peptide into Size- and Thickness-Controllable Nanofilms

Self-assembled nanostructures of tyrosine-rich peptides have a number of potential applications such as biocatalysts, organic conducting films, and ion-selective membranes. In modulating a self-assembly process of peptides, the interfacial force is an important factor for kinetic control. Here, we present the formation of large-sized and thickness-controllable nanofilms from the YYACAYY peptide sequence (Tyr-C7mer peptide) using Langmuir–Blodgett and Langmuir–Schaefer deposition methods. The Tyr-C7mer peptide showed typical surfactant-like properties, which were demonstrated via the isotherm test (surface pressure–area) by spreading the Tyr-C7mer peptide solution onto an air/water interface. Uniform and flat peptide nanofilms were successfully fabricated and characterized. The redox activity of densely packed tyrosine moieties on the peptide nanofilm was also evaluated by assembling silver nanoparticles on the nanofilm without requiring any additives.
Impact of Protein conformational Changes on Molecular Docking - Design of a Docking Approach including Receptor Flexibility

Due to their pivotal role in various biological processes and in many diseases, proteins are frequent candidates for drug design studies investigating the interactions between proteins and their binding partners. Being very flexible molecules, proteins can undergo considerable conformational changes upon forming a complex with a ligand. The magnitude of such flexibility can vary from small reorientations of single side chains at the binding site to global loop or whole domain movement. Hence, the appropriate representation of protein flexibility in molecular docking methods is of ample importance for the success of drug design projects. However, due to its computational complexity, the efficient and accurate inclusion of global protein flexibility still marks a major challenge in this field. Here, a newly developed approach that efficiently includes receptor flexibility into grid-based protein-ligand docking is presented. The method combines fast grid-based energy computations with an interpolation scheme allowing for continuous shifting between a set of receptor deformations during docking. This ensemble of structures is used to represent the flexibility of the receptor protein and can be of arbitrary size and source. Several alternatives for the choice of structure input are presented, each containing a variable amount of knowledge on already known bound receptor structures. The method is tested on various pharmaceutically relevant receptor-ligand complexes and yields significantly improved docking results in contrast to the conventional rigid receptor docking. In addition, the flexible receptor docking shows the potential for identifying the deformations within a structure ensemble that show the largest similarity towards the actual bound receptor form. The ability to reproduce near-native ligand binding modes in the great majority of tested cases comes at only small additional computational cost and is thus providing a promising approach to be employed in virtual screening applications.
Effect of Cu2+ Doping on Structural and Optical Properties of Synthetic Zn0.5CuxMg0.5-xFe2O4 (x = 0.0, 0.1, 0.2, 0.3, 0.4) Nano-Ferrites

The samples of Zn0.5CuxMg0. 5-xFe2O4 nanoparticle ferrites, with x= 0.0, 0.1, 0.2, 0.3, 0.4 were successfully synthesised. Structural and optical properties were investigated by X-ray Diffraction (XRD), Fourier Transform Infrared spectros-copy (FTIR) and UV-visible spectroscopy. The structural studies showed that all the samples prepared through the Co-precipitation method was a single phase of a face-cantered-Cubic (FCC) spinel symmetry structures with space group (SG): Fd-3m. In the series Zn0.5CuxMg0. 5-xFe2O4, the lattice parameter was found to be 8.382 A for x = 0 and was found to increase with copper con-centration. The grain size obtained from the XRD data analyses was found to be in the range of 15.97 to 28.33 nm. The increased in the grain size may be due to the large ionic radius of Mg2+ (0.86 A) compared with Cu2+ (0.73 A). The FTIR spectroscopy confirmed the formation of spinel ferrite and showed the characteristics absorption bands around 580, 1112, 1382, 1682, 1632 and 2920 cm-1. The energy band gap was calculated for samples were found to be in the range 4.04 to 4.67 eV.
The Unified Field 4-Dimensional Relativistic Dirac Equation

Albert Einstein, Lorentz and Minkowski together published in 1905 the Theory of Special Relativity and Einstein published in 1915 his Unified Field Theory of General Relativity based on a curved 4-dimensional Space-Time Continuum to integrate the gravitational field and the electromagnetic field in one Unified Field Theory. Since then the method of Einstein’s Unifying Field Theory has been developed by many others in more than 4 dimensions resulting finally in the well-known 10- dimensional and 11-dimensional “string theory”. The original Kaluza-Klein theory was one of the first attempts to create a unified field theory. After many years of research, the 11- dimensional Super String Theory did not lead to the fundamental answers on the fundamental questions in Physics. Why do elementary particles have the exact numbers for mass, charge and spin. To find answers a new path in Physics has been chosen. A path that has been based on a fundamental property in our universe. The fundamental property of Equilibrium. The whole Universe is in a perfect Equilibrium. This fundamental property of Equilibrium has been extended to a 4-dimensional Hyperspace Continuum in which a perfect equilibrium persists in any of the 4 coordinate directions. The requirement of a 4-dimensional Equilibrium results in the outcome that the Dirac Equation is only one equation in a set of 4 equations. And that the Dirac Equation originates from an electromagnetic equation in the time-energy domain. This new 4-Dimensional Hyperspace Equilibrium Theory opens a new door to an unexplored field of mathematical and physical challenges. This theory is a new approach in physics based on a 4-Dimensional Hyperspace Equilibrium resulting in the 4- dimensional Dirac Equation. Solving these 4 simultaneous equations requires an immense computer performance and offers the possibilities to find the answers to the fundamental questions in physics within a quantum mechanical 4- Dimensional Frame-Work.
ANTIBACTERIAL ACTIVITY OF METHANOLIC EXTRACTS FROM SOME SELECTED MEDICINAL PLANTS

The present study describes antimicrobial activities of medicinal plants Jasminum grandiflorum L. , Spinacia oleracea L. , Coriandrum sativum L. and Zingiber officinale Roscoe. In the present investigation the antibacterial activity of the methanolic extracts of these plants were tested against twelve Gram-positive and eighteen Gram-negative bacteria at 1000 µg/disc concentration by disc diffusion method. The methanolic extracts of leaves of Jasminum grandiflorum and Spinacia oleracea showed significant antibacterial activity against some of the bacteria tested.
ENZYME-ENHANCED EXTRACTION OF CAMPTOTHECIN AND ITS ANTICANCER ACTIVITY ON BREAST CANCER CELL LINE

Objective: Camptothecin (CPT) is an alkaloid produced by endophytic fungi, and it acts against colon, uterine, and lung cancers as drug. Macerating enzyme cellulase is used to increase the extraction yield of CPT. The cytotoxicity and anticancer activity of CPT are being studied to aid in discovering its beneficial properties and its use as a lead compound in pharmacological industries.Methods: In this work, the extraction of CPT from the endophytic fungi is enhanced using the crude enzyme cellulase obtained from Aspergillus niger. CPT was extracted from A. niger by two ways such as using macerating enzyme cellulase (CWME) and without macerating enzyme (CWOME). High-performance liquid chromatography (HPLC) was carried out to characterize the extracted CPT against standard CPT. The yields of CPT extracted both ways were compared. Cytotoxicity of the extracted CPTs was studied against Vero cells. The anticancer activity of CPT was tested against the breast cancer cell line (MCF7). Results: The extracted compound was confirmed to be CPT using HPLC. The yield of CPT extracted with enzyme was more than that extracted without enzyme. The extracted CPT was found to be safe up to 1000 μg/ml against Vero cells. The IC50 value of the CWME was found to be 62.5 μg/ml compared to the CWOME (IC50 125 μg/ml) against the MCF7 cell line, thus inferring that the anticancer activity of CWME was higher than that of CWOME.Conclusion: Thus, it can be concluded that cellulase helps to increase the extraction yield of CPT from A. niger. CPT is safe against normal cell line and exhibits anticancer properties against MCF7.
Fumonisin B1-induced oxidative stress in human liver (HepG2) cells – an alternate mechanism of carcinogenesis.

xix CHAPTER 1 – INTRODUCTION . 1 CHAPTER 2 – LITERATURE REVIEW . 4 2.1. The Fumonisins . 4 2.1.1 Fumonisin B1 . 4 2.1.1.1. Chemical Structure . 5 2.1.1.2. Mechanism of action . 5 2.1.1.3. Toxicity . 7 A) Toxicity in animals . 7 B) Toxicity in humans . 8 2.2 Oxidative stress . 8 2.2.1 Reactive oxygen species: The good, the bad and the ugly . 9 2.2.1.1. Sources of reactive oxygen species . 10 2.2.1.2. Molecular targets of reactive oxygen species . 12 A) Lipid peroxidation . 12 B) Protein oxidation . 13 C) Deoxyribonucleic acid oxidation . 14 2.2.2. Anti-oxidant response . 15 2.2.2.1. Types of Anti-oxidants: . 15 A) Enzymatic anti-oxidants: . 15 B) Non-enzymatic anti-oxidants: . 17 2.2.2.2. Nuclear-factor-erythroid 2 p45-related factor 2: Master regulator of the antioxidant response . 18 2.2. 3. Mitochondrial response . 20
Datamining metabolomics: the convergence point of non-target approach and statistical investigation

Metabolomics studies are governed by the latest technological developments in analytical chemistry, statistics and bioinformatics. Ion Cyclotron Resonance Fourier Transform Mass Spectrometry (ICR-FT/MS) at high magnetic field is a new generation of mass spectrometers, with ultra-high resolution and mass accuracy enabling molecular resolution on the isomeric space. This thesis presents strategic approaches to analyze large datasets as obtained with ultra-high resolution instruments. The approach foresees two fundamental steps: the first one consisting in the data reduction followed by data analysis and visualization and the second one to confront the real experimental mass values with putative structures and metabolite profiles. After setting the basis for this approach the strategy was used for various issues: environmental-biogeography, food chemistry and biomedical/diseases diagnosis. Even though the approach presents limitations, it provides high potential in analyzing and extrapolating information from high complex datasets and was applied for different applications to evaluate its universal structural characteristic. One solution to these limitations is the combination of different analytical techniques (separation/spectrometry/spectroscopy) which generates such a bright view of the data from a sample that evaluation is challenging to a statistician.
Application of airborne gamma-ray spectrometry to geological mapping, mineral exploration and land-use planning

Airborne gamma-ray spectrometry data are used to support regional and details bedrock and surficial geological mapping, mineral exploration for a variety of mineral deposit types, environmental radiation monitoring and land-use planning. Recent case histories developed by the Geological Survey of Canada describe the use of airborne gamma-ray spectrometry to map composite igneous intrusions and mixed igneous, metamorphic and sedimentary terranes, with varying proportions of glacial overburden, soil moisture, surface wetness and vegetation cover. Other case histories show that potassium alteration associated with volcanic-hosted massive sulphide, polymetallic, magmatic-hydrothermal vein, and porphyry mineralization can be distinguished, relative to normal lithological radioelement signatures, by characteristic eTh/K ratio lows. These examples show that effective interpretation of airborne gamma-ray spectrometry data must include all airborne variables and incorporate ground spectrometry, superficial and bedrock geochemistry and petrology. This information compliments magnetic, electromagnetic, geological and conventional geochemical data often collected during regional geoscience and mineral exploration programs. (author)
Peroxide-Mediated Alkyl–Alkyl Coupling of Dialkylzinc: A Useful Tool for Synthesis of ABA-Type Olefin Triblock Copolymers

A practical and simple method for the preparation of ABA-type olefin triblock copolymers, e.g., PE-b-poly(ethylene-co-propylene)-b-PE, has been described. The performance of the so-called “coordinative chain transfer polymerization” (CCTP) by sequential feed of ethylene and ethylene/propylene mixed gas generated a Zn-bound diblock copolymer (i.e., (PE-b-poly(ethylene-co-propylene)yl)2Zn). Treatment of the Zn-bound diblock copolymer with lauroyl peroxide (CH3(CH2)10C(O)O-OC(O)(CH2)10CH3) led to a C(sp3)–C(sp3) coupling reaction between the two diblock chains bound on the zinc site and an ABA-type olefin triblock copolymer, PE-b-poly(ethylene-co-propylene)-b-PE, was formed. Upon the treatment with lauroyl peroxide, the number-average molecular weight increased by 1.5–1.7 times. The occurrence of the coupling reaction was verified using a model compound, (Oct)2Zn. The ABA-type triblock copolymer exhibited thermoplastic elastomeric properties and dramatically improved mechanical properties (twice the tensile .
Fabrication of a Z-Scheme g-C3N4/Fe-TiO2 Photocatalytic Composite with Enhanced Photocatalytic Activity under Visible Light Irradiation

In the present study, a nanocomposite material g-C3N4/Fe-TiO2 has been prepared successfully by a simple one-step hydrothermal process and its structural properties were thoroughly studied by various characterization techniques, such as X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) spectroscopy, electron paramagnetic resonance (EPR) spectrum, X-ray photoelectron spectroscopy (XPS), and UV-vis diffuse reflectance spectrometry (UV-vis DRS). The performance of the fabricated composite material towards the removal of phenol from aqueous phase was systematically evaluated by a photocatalytic approach and found to be highly dependent on the content of Fe3+. The optimum concentration of Fe3+ doping that showed a dramatic enhancement in the photocatalytic activity of the composite under visible light irradiation was observed to be 0.05% by weight. The separation mechanism of photogenerated electrons and holes of the g-C3N4/Fe-TiO2 photocatalysts was established by a photoluminescence technique in which the reactive species generated during the photocatalytic treatment process was quantified. The enhanced photocatalytic performance observed for g-C3N4-Fe/TiO2 was ascribed to a cumulative impact of both g-C3N4 and Fe that extended its spectrum-absorptive nature into the visible region. The heterojunction formation in the fabricated photocatalysts not only facilitated the separation of the photogenerated charge carriers but also retained its strong oxidation and reduction ability.
Descriptive content analysis of problem-based learning researches in science education in Turkey

In this study, descriptive content analysis was performed on the theses that are particularly done on application of Problem-Based Learning (PBL) in science education research in Turkey in terms of the subjects matters studied, the methods employed, sample that subject to investigation, data collection tools and the data analysis methods used. To this end, descriptive analysis of a total number of 40 theses, including 28 master’s and 12 PhD theses, on PBL in science education made between the years 2001-2012 and obtained from the Higher Education Council’s Thesis Database in full text with permission, was made. It was found that 97.5% of the theses, whose descriptive analysis was made, focused on the effect of PBL on learning. And quantitative research design was used 95%, and among this design, mostly quasi-experimental research design with a rate of 85% was used. It was seen that the commonly used data collection tools were achievement test and interest-attitude-aptitude tests. In terms of sample group of the studies, it was seen that there were more studies carried out with undergraduate and primary school (6th-8th graders) students. Findings of this study show that studies on PBL were not widespread in our country until 2006 and that the increase between the years 20062010 started to decrease as of 2011. In addition, it was found that most of these studies made were in science and technology education at primary level. It is believed that this study is important in terms of giving an idea to science educators working on PBL and young science educators who are planning to particularly work on application PBL in science eduation.