Miracle-dz/UniFAR-FTUs huggingface dataset:
Proteinbasierte 3D QSAR-Analysen und virtuelles Screening an Inhibitoren der Protein-Tyrosin-Phosphatase 1B

Im Rahmen der vorliegenden Arbeit wurden die zurzeit verfugbaren Rontgen­kristall­struk­tu­ren der Protein-Tyrosin-Phosphatase (PTP) 1B untersucht. Dazu wurde ein Ansatz gewahlt, der die Interaktionsfelder in der Nahe der Bindungs­tasche mit den statistischen Mitteln der Hauptkomponentenanalyse auswertet und es ermoglicht, die Konformationen des aktiven Zentrums auf dieser Grundlage zu klassi­fi­zie­ren. Dieser Ansatz konnte auf die Strukturen anderer Phosphatasen ubertragen werden und ermoglicht somit den Vergleich von homologen Proteinen auf der Basis von Wechselwirkungen mit der Bindungs­stelle. Im nachsten Schritt wurden ligandbasierte und rezeptorbasierte 3D-QSAR-Modelle fur Inhibitoren der PTP1B aufgestellt, die in der Lage sind, die unterschiedliche inhibitorische Akti­vi­tat der einzelnen Liganden quantitativ zu erklaren. Dazu wurden die Wechselwirkungsfelder der Inhibitoren und die bio­lo­gi­schen Aktivitaten mittels multivariater Daten­analyse korreliert. Die zugrunde liegenden Superpositionierungen entstam­men bei den ligandbasierten Modellen einer Uberlagerung der Grundgeruste der Inhibitoren. Die protein­basierten Uberlagerungen wurden mit Hilfe des Dockings mit einer zu diesem Zweck optimierten Version des Programms Autodock modelliert. Sie zeigen zu den ligandbasierten Uberlagerungen signifikante Unterschiede, die sehr gut durch die Eigenheiten der verwendeten Methoden erklart werden konnen. In allen Fallen ergaben sich nach einer Uberprufung durch eine Kreuz­va­li­die­rung signifikante und pradiktive Modelle. Vermutungen uber den Ladungs­zu­stand und die Konfiguration am chiralen Zentrum einiger Liganden konnten anhand der 3D-QSAR-Modelle bestatigt werden. Fur das virtuelle Screening war neben dem World Drug Index und der Maybridge Datenbank eine proprietare Datenbank der Firma EvotecOAI verfugbar, die eine Reihe aktiver Verbindungen enthalt. Mittels Docking und unter Verwendung geeig­ne­ter Scoringfunktionen war es moglich, die Inhibitoren im Screening wieder zu finden und es konnte durch eine gute Anreicherung der aktiven Verbindungen gezeigt werden, dass es mit den gewahlten Methoden moglich ist, Inhibitoren fur die PTP1B aufzuspuren, die sich von den bekannten Liganden strukturell unterscheiden.
Influence of Iron Application Methods on Seasonal Variations in Antioxidant Activity of Peanut

The influence of foliar and soil applications of iron (Fe) on variations in antioxidant activity of peanut was investigated in a field experiment. For each method, five levels of Fe–ethylenediamine-N,N'-bis (EDDHA) (in the soil application, 0, 5, 10, 15 and 20 kg ha−1, and in the foliar application, 0, 1, 2, 3 or 4 gL−1) were applied. The results revealed that the Fe content of leaves increased significantly by both application methods. In addition, immediately after every spraying of Fe on the leaves, the activities changed significantly: Catalase and peroxidase increased but superoxide dismutase decreased during the growing season. By soil applications, the enzyme activities increased gradually and yet continuously decreased at the last period of the plant growth. For both applications, greater levels of Fe (4 gL−1 and 20 kg Fe-EDDHA ha−1 for sprayed and soil applications, respectively) had more positive effects on the activities of peroxidase and catalase than on superoxide dismutase.
The surface exposure /maturity/ of lunar soils - Some concepts and I sub s/FeO compilation

Surface exposure (or, equivalently, maturity) indices of lunar soils are a measure of residence time of soil in the upper one millimeter of the regolith. Several concepts concerning the use of and terminology associated with maturity indices are discussed. For reasons which include its generally-applicable nature and large data base, the ferromagnetic resonance (FMR) surface exposure (maturity) index I sub s/FeO (the ratio of the value of the intensity in arbitrary units of the FMR resonance at g equal to about 2.1 to the FeO concentration) is particularly suitable and useful. A compilation of values of I sub s/FeO for 164 Apollo surface and trench soils and six Luna 24 core soils is given.
High-speed low-cost correlator for single molecule fluorescence correlation spectroscopy

Fluorescence correlation spectroscopy (FCS) has been extensively applied to study the kinetics and photophysics of molecules as well as interactions between molecules by extracting information from the fluctuation of signals. In particular, single molecule applications of FCS promise the greatest amounts of information. Ideally, one would like to carry out FCS in real-time; however, due to the time-consuming nature of the correlation process, performing the correlation in real-time is totally nontrivial. Generally an expensive hardware correlator or a TCSPC board is required for this purpose. Recently highly-efficient algorithms based on multi-tau method have been proposed to build up a software correlator. In this work, we set forth an innovative algorithm capable of realizing the real-time correlation, without turning to the multi-tau method. This algorithm takes advantage of the low count rate generally existing in the FCS experiments, directly using the time interval between each photon its adjacent photon to efficiently update the correlation function. Based on this efficiency, it is possible to build a low-cost software correlator with just an ordinary counter board. We practically demonstrate the feasibility by setting up this correlator to measure the diffusion motion of rhodamine 6G in water using FCS. The algorithm was validated by duplicating the signal from the photon detector and sending it to both the ordinary counter board with our software correlator and a commercial correlator simultaneously. The perfect coincidence of the correlation curves from these two correlators and the real-time display of the correlation function indicate the validity and practicability of our approach.
High pressure differential scanning calorimetry of the hydrothermal salt solutions K2SO4–Na2SO4–H2O and K2HPO4–H2O

Aqueous salt solutions under hydrothermal conditions play an important role in geochemistry as well as in processes using hot compressed water as the process medium such as supercritical water oxidation (SCWO) and supercritical water gasification (SCWG). Isochoric high pressure differential scanning calorimetry (HP-DSC) was used as an accurate technique to investigate the phase behavior of such solutions under hydrothermal conditions. New data in the low concentration range (0.14–15.0 mass%) has been collected for the binary systems K2SO4–H2O, Na2SO4–H2O and K2HPO4–H2O. Furthermore we have discovered a liquid–liquid immiscibility in the ternary system K2SO4–Na2SO4–H2O, which has not been reported before.
Identification of New Synonymies in Minority Grapevine Cultivars from Galicia (Spain) Using Microsatellite Analysis

Twenty-five cultivars grown in Galicia (northwest Spain) and other six international cultivars have been analyzed in order to evaluate the genetic variability and cultivar relationships among them. Statistical analysis of 23 different genotypes found from six microsatellite markers (VVS2, VVMD5, VVMD7, VVMD27, ZAG62, and ZAG79) has shown three different groups. Several new synonymies were found among the minority cultivars analyzed. All the genotypes were compared to other databases and five more synonymies were found. A dendrogram shows the genetic similarities among the accessions and establishes the most probable relationship among them. Results also confirm, complement, and add new information to previous studies that have suggested the use of the variability in the phenolic compounds as a tool to identify phylogenetic relationships among these cultivars.
Phase diagram of iron under extreme conditions measured with time resolved methods

This thesis concerns the study of the phase diagram of iron at extreme conditions of pressure and temperature. Iron is the main constituent of the terrestrial planetary cores. In particular, the Earth has a solid inner core and a liquid outer core which are mainly composed of iron. The accurate determination of the melting temperature of iron at the inner core boundary pressure, 330 GPa, would provide an important constraint on the temperature of the core, which is essential to understand how the dynamic Earth works. The phase diagram of iron has been investigated in laser-heated diamond anvil cell experiments up to 200 GPa using synchrotron-based fast X-ray Diffraction as a primary melting diagnostic. The obtained melting temperatures agree within the experimental uncertainties with the ones obtained from shock wave experiments and are higher than those reported by previous static experiments, where a different melting criterion was used. The apparatus, methods and metrology used in the static laser heated diamond anvil cell are discussed together with the issues encountered in static experiments at such extreme conditions. The possibility of using the X-ray diffraction signal of Re gasket for pressure calibration purpose for experiment in the multi-Mbar range is also discussed. For this purpose, Re equation of state has been measured up to 144 GPa. Finally, a preliminary test has been performed to check the possibility of using energy dispersive X-ray absorption spectroscopy as a technique complementary to fast X-ray diffraction in the investigation of the melting curve of iron.
SYNTHESIS AND CHEMISTRY OF SOME NEW 2-MERCAPTOIMIDAZOLE DERIVATIVES OF POSSIBLE ANTIMICROBIAL ACTIVITY

4,5-Diaryl-2,3-dihydro-2-mercaptoimidazoles (2a–e) were synthesized. They reacted with chloroacetic acid in gl. acetic acid/Ac 2 O in presence of anhyd. sodium acetate afforded 5,6-diaryl-2,3-dihydro-imidazo[2,1-b]thiazol-3-ones (3a–d). Also these compounds were prepared by the action of chloroacetyl chloride on compounds (2) in pyridine. Compounds (3a–d) on condensation with aromatic aldehydes yield 2-arylmethylene-5,6-diaryl-2,3-dihydroimidazo[2,1-b]-thiazol-3-ones (4a–q). The latter compounds were prepared directly by the reaction of (2) with chloroacetic acid and the aromatic aldehydes. Compounds (3a–d) coupled with aryldiazonium salts in pyridine to give 2-arylhydrazono-5,6-diaryl-2,3-dihydroimidazo[2,1-b]thiazol-3-ones (5a–r). Also compounds (2) when reacted with 2 or 3-bromopropionic acid afford 2,3-di-hydro-5,6-diaryl-2-methylimidazo[2,1-b]thiazol-3-ones (6a–d) and 2,3-di-hydro-6,7-diaryl imidazo-[2,1-b]-1,3-thiazin-4-ones (7a–d), respectively. Compounds (3, 6, and 7) have been cleaved by aromatic amines to give the corresponding 2-(4′,5′-diaryl-2′,3′-dihydroimidazol-2′-yl)thioacetanilide (8a–f), 2-(2′,3′-dihydro-4′,5′-diaryl imidazol-2′-yl)thiopropionamide (9a–c), and 3-(2′,3′-dihydro-4′,5′-diaryl-imidazol-2′-yl)thiopropionamide (10a–d) respectively. All the prepared compounds show considerable antimicrobial activity against bacteria, yeast, and fungi.
Equation of state for persistent-flexible liquid-crystal polymers. Comparison with poly(γ-benzyl-L-glutamate) in dimethylformamide

Une modification de la theorie de Khokhlov-Semenov permet d'obtenir une equation d'etat valide pour un domaine de concentration large. La comparaison avec des donnees experimentales de pression osmotique pour le systeme PBLG/DMF montre un bon accord
How top consumers structure food webs with multiple pathways of energy flow

Many human influences on the world’s ecosystems have their largest direct impacts at either the top or the bottom of the food web. To predict their ecosystem-wide consequences we must understand how these impacts propagate. A long-standing, but so far elusive, problem in this endeavour is how to reduce food web complexity to a mathematically tractable, but empirically relevant system. Simplification to main energy channels linking primary producers to top consumers has been recently advocated. Following this approach, I propose a general framework for the analysis of bottom-up and top-down forcing of ecosystems by reducing food webs to two energy pathways originating from a limiting resource shared by competing guilds of primary producers (e.g. edible vs. defended plants). Exploring dynamical models of such webs I find that their equilibrium responses to nutrient enrichment and top consumer harvesting are determined by only two easily measurable topological properties: the lengths of the component food chains (odd-odd, odd-even, or even-even) and presence vs. absence of a generalist top consumer reconnecting the two pathways (yielding looped vs. branched webs). Many results generalize to other looped or branched web structures and the model can be easily adapted to include a detrital pathway.
Short-lived halocarbon species in the oceans and atmosphere

This study aimed to improve current understanding of the emissions and distributions of very short-lived halocarbons (VSLH), thus their impact on atmospheric halogen chemistry. VSLH measurements were made during the TROMPEX campaign over the tropical Atlantic Ocean and Mauritanian upwelling region. This produced the first reported measurements of \ce{CH2ICl} by a research aircraft and identified an open-ocean source, likely linked to phytoplankton. VSLH emissions over the upwelling, implicated as a major localised source, were similar to previously measured coastal emissions which globally cover a much larger area. Thus it is likely that coastal upwelling systems in themselves are not strong global sources of VSLH. Ship-borne VSLH measurements were taken in the East Tropical Pacific (ETP) during the TORERO campaign. High sensitivity and frequency sampling gave new information regarding the distribution of VSLH, including a photolytically driven diurnal cycle of \ce{CH2I2}. Fluxes were calculated using simultaneous seawater and air measurements spanning a large area of the ETP where very few other measurements exist. Although individual VSLH depth profiles showed covariance with Chlorophyll-a (Chl-a), cross sections revealed differences in their latitudinal distributions. In fact there was little bulk correlation with surface water concentrations of Chl-a. \ce{CH2I2} and \ce{CH2ICl} displayed a negative relationship with Chl-a, attributed to physical and mixing processes. \ce{CHBr3}, \ce{CH2Br2} and \ce{CHBr2Cl} showed a relationship between surface and deep maxima concentrations suggesting that if a proxy for their production was found that this would negate the use of water column models to parameterise the surface concentrations of these species. Wind speed controls VSLH distribution in the ocean mixed layer and may even influence oceanic lifetimes of the shortest-lived species via increased turbidity and solar attenuation. It also exerts a strong control on \ce{CH3I}, \ce{CH2ICl}, \ce{CH2I2} and \ce{CHCl3} emissions and could form a link between emissions and future changes in climate.
Seasonal Octane Specifications

Petroleum marketers traditionally supply gasolines of constant octane quality year-round. However, car octane number requirements are not constant, but vary with atmospheric temperature and humidity. Adjusting octane quality to match seasonal changes in car requirements would result in less octane giveway during periods of low requirements and would reduce gasoline manufacturing costs for the same year-round satisfaction. Because of problems with exchanges, contract sales, and pipeline fungibility specifications, application of seasonal octane specifications on a widespread basis is not feasible unless they are generally accepted by the industry. /SASI/
Bisphenol a Removal by Nanofiltration Process

It is well known that bisphenol A(BPA), as one EDC, has an oestrogenic effect, causing an abnormal increase in the growth of yeast cell in polycarbonate flasks. Moreover, BPA significantly contributes to the environment problem, as evidenced by a number of recent studies[1](Inoue et al., 2003). This study examined the ability of nanofiltration (NF) membranes to retain bisphenol A(BPA). In the study, BPA retention was quantified by liquid chromatography. The effect of solution chemistry, inorganic matter and pH were investigated on the rejection of BPA and its adsorption on membranes. The results indicate that BPA has a high adsorptive affinity for the membrane and more than 80% of BPA was absorbed on the membrane surface. In addition, the increase of initial BPA concentration has negative effect on BPA rejection. It also indicates that the removal of BPA is higher with lower BPA concentrations. In addition, the rejection of BPA decreases with the increase of pH when pH < 7 and increases with the increase of pH when pH ≥ 7. The experimental results of ionic strength indicate there is a slight decrease in the rejection of BPA when the ionic strength increases.
Estudio y Simulación de los efectos no lineales -Scattering Estimulado de Brillouin (SBS) y Scattering Estimulado de Raman (SRS)

En los sistemas de comunicaciones por fibra óptica, las largas distancias involucradas y la utilización de técnicas de multiplexación como WDM (Wavelength Division Multiplexing), hacen que los efectos no lineales sean cada vez más importantes, de ahí la necesidad de estudiarlos y analizarlos, a fin de identificar los métodos y técnicas para evitarlos, corregirlos o compensarlos en el caso que se presenten de manera inevitable.
D1 protein processing and Mn cluster assembly in light of the emerging Photosystem II structure

The formation of the (Mn4–Ca) center of the water oxidation complex (WOC) of Photosystem II (PSII) occurs via a complex post-translational assembly pathway involving the proteolytic processing of the D1 protein precursor and the light-driven assembly, termed photoactivation, of the (Mn4–Ca). Photoactivation consists of a sequence of light-activated steps, involving Mn oxidation, separated by ‘dark’ molecular rearrangements, which are necessary for creating the coordination environment for the incoming metals. Initially, only one high affinity Mn binding site exists in the apo-WOC, whereas the remaining metal binding sites are created during the photoactivation process. Although much progress has been made in defining these processes, the molecular details remain obscure. Recently, X-ray crystallographic analyses have begun to reveal the molecular structure of PSII raising the possibility of formulating tentative structure-based mechanisms for the proteolytic processing and (Mn4–Ca) photoassembly events. Here an attempt is made to review and assemble the current kinetic and structural data to begin to develop a plausible molecular model for the assembly of the (Mn4–Ca) with particular emphasis placed on the proteolytic processing of the D1 protein precursor and the nature of ‘dark’ rearrangements occurring on the assembly of the (Mn4–Ca).
ESTUDIO COMPARATIVO DE LA BIOACTIVIDAD DE DIFERENTES MATERIALES CERÁMICOS SUMERGIDOS EN FLUIDO SIMULADO DEL CUERPO

The study and development of materials as bone replacement have increased in the last years. One of the main characteristics that must have a material for these applications is the biocompatibility. There are several materials in this group, among them one of the most important are ceramics. The material’s reactions are different, depending on their components, formulations, and others. The bioactivity is the capacity of chemical interaction between the material and the body tissues (soft and hard). The purpose of this investigation is to determine the bioactivity of four different materials: glasses, glassceramics, porous hydroxyapatite and corals. This investigation was carried out using Simulated Body Fluid (SBF), the characterization was performed using Scanning Electron Microscopy and EDX line scan x-ray microanalysis to determine the compositional profiles from the substrate to the surface. The glasses as well as glass-ceramics reacted with SBF, with the development of a SiO2 rich layer, and in some cases it was observed the presence of enriched calcium and phosphorous layer identified as apatite layer (CaP), this reaction suggest the biocompatibility and bioactivity behavior of these materials. The hydroxyapatite and corals did not show apparent reaction with the SBF, the formation of a superficial layer was not observed.
A New Type of Two-photon Forward Radiation in Pure Liquids

Unexpected spectral features are observed in the two photon spectrum of the pure water in the forward direction when an 80 femtosecond laser pulse is focused at 10^10Wcm-2 or less. Such intensity is much lower than the breakdown or stimulated threshold of the liquid water. The two broad features are about 2700cm-1 and 5000cm-1 red shifted from the hyper-Rayleigh wavelength, respectively, and they are quadratic with the laser intensity. They do not match the known Raman or hyper-Raman frequencies of water, and they are both centered at a narrow angle in the forward direction. Several other liquids also exhibited similar but molecular specific spectral features.
Surface Phenomena and Mechanism of Polymorphic Transition in Theophylline

The polymorphic solid-state transition of theophylline anhydrate from Form I (stable at high temperature) to Form II (stable at room temperature) was investigated. The effect of temperature on the transition was examined at room temperature, 40°C, and 80°C under dry conditions, but no transition was observed under these conditions even after one month. However, at high humidity and 80°C, the above mentioned transition was found to occur, and hence, humidity was concluded to be a major factor affecting the transition to Form II. In addition, the crystal surface was monitored during the transition by AFM. Significant changes in the surface morphology were observed only in the presence of moisture. The transition kinetics were analyzed by taking the effect of humidity into account. The transition was well consistent with the serial model which combined the first-order reaction model and penetration model.
On the Gradual Unipolar and Bipolar Resistive Switching of TiN\ HfO2\Pt Memory Systems

This article reports the bipolar and unipolar resistive-switching modes coexisting in TiN\HfO 2 \Pt systems. The unipolar switching characteristics exhibit progressive forming as well as gradual reset traces, while the set switching trace is abrupt. Based on our results, we propose a simple model based on the generation/recovery of oxygen-vacancy defects at the Pt interface during switching, in accordance with the gradual character of the resistance change. We show that the programming of the intermediate resistance levels, corresponding to only a partial recovery of the vacancy defects, leads to weaker retention properties.
Monte Carlo study of photogenerated carrier transport in GaAs surface space‐charge fields

A self‐consistent ensemble Monte Carlo particle model to simulate the dynamics of photogenerated carrier transport in GaAs surface space‐charge fields is presented. Dependence of transport parameters, such as relaxation processes, carrier screening, and velocity overshoot, on pulse width, injection level, and excitation energy is investigated and related to the experimentally observable potential drop across the surface space‐charge region. In the present study, the high‐field conditions are produced by charged surface states, and are to be modified by the redistribution of injected carriers. The photocarrier‐induced change in the electric field, which can be measured using electro‐optic sampling techniques, is found to be due to the spatial separation of the electron‐hole pairs. The simulation results show that at a high injection level a maximum potential drop would result due to complete carrier screening of the surface charge field. The rate of change of this potential drop also would increase with in.