gebhart/patrepeval huggingface dataset:
Local-chemical-potential approach to small-cluster many-body systems (1991)

Thermodynamic local-occupation averages and local-number-occupation fluctuations are studied in small-cluster many-body systems by introducing a single-site chemical potential at a particular site. This procedure allows the study of differential properties of thermodynamic functions by providing continuous variation of local occupations. The method, which starts from the quantum-mechanical grand canonical ensemble, gives a criterion to distinguish particular features of the small cluster that are likely to survive in the thermodynamic limit from those discontinuities that are characteristic of the finiteness of the cluster and the resulting discreteness of the energy spectrum. In particular the Mott-insulating state (a discontinuity in the chemical potential at a particular occupation) can be clearly tested this way. Similar indications are obtained for spin-polarized states and for particle-pairing conditions. Two four-site Hubbard-model clusters--a ring and a tetrahedron--are used as examples.
Embolization of a Failed Renal Allograft Is Associated with Higher Allosensitization and Worse Graft Outcome in Subsequent Kidney Transplants (2012)

Introduction: Despite the significant improvement achieved in patient and kidney allograft survival nowadays, an important number of patients return to dialysis showing increased allosensitization and worse graft and patient outcome after receiving a second kidney allograft as compared to the first transplant. Whether removal of the failed allograft by selective embolization or transplant nephrectomy directly influences on allosensitization and subsequent graft outcome is still poorly known. Methods: Herein, in a case control study, we evaluated 62 kidney transplant patients from 2000 to 2010; 31 patients undergoing selective embolization for cause of the failed first allograft (group 1) were compared to 31 patients preserving the first failed organ (group 2). We compared the percentages of panel reactive antibody (PRA) between both groups at baseline (before any transplant), after failure of the first transplant as well as after allograft embolization. Moreover, main clinical outcome when receiving a subsequent second kidney allograft between both groups was also analyzed in a 5-year of mean follow-up. Results: Baseline allosensitization was comparable between both groups (PRA>25%: 6.5%± and 4.8%± for groups 1 and 2, respectively). After failure of the first transplant, patients maintaining the failed organ showed significantly higher allosensitization than patients before undergoing selective embolization (PRA>25%: 25.4%± and 8.5%±, respectively; p=0.029). After allograft embolization, patients showed a significant increased in % of PRA levels than before(19.2% to 46.2%, p=0.09). No differences were found between groups regarding incidence of acute tubular necrosis (ATN), acute rejection (AR) or other main clinical variables. Noteworthy, patients maintaining the failed renal allograft displayed a significantly better graft function evolution at 5 years than patients undergoing selective transplant embolization (eGFR=51,91ml/min and 41.5 ml/min, respectively; p=0.09) Conclusion: Preservation of previous renal failed allografts seems to prevent enhance peripheral allosensitization thus, favouring a better allograft outcome in a subsequent renal transplantation. Our data emphasizes the importance of an accurate immunosuppression management after a failed kidney transplant in order to prevent transplant embolization for cause.
Process Development for Dimethylacetal Synthesis:  Thermodynamics and Reaction Kinetics (2005)

The synthesis of acetaldehyde dimethylacetal was studied in a batch reactor by the acetaldehyde and methanol reaction in the liquid phase, using the acid resin Amberlyst-15 as the catalyst. Acetal synthesis was also performed with Y-type zeolite in order to compare the results for both catalysts. The reaction equilibrium constant was determined experimentally in the temperature range 293.15−333.15 K at 1.0 MPa: Keq = 0.014 3 exp[2 142.5/T(K)]. The standard molar reaction properties were obtained at 298.15 K: ΔS° = −35.34 J mol-1 K-1, ΔH° = −17.81 kJ mol-1, and ΔG° = −7.28 kJ mol-1. Kinetic experiments were carried out in the temperature range 293.15−313.15 K at 0.6 MPa. A two-parameter model based on a Langmnir−Hinshelwood rate expression was considered, using activity coefficients from the UNIFAC method, which can describe the experimental kinetic results. The kinetic law is ℛ = kC[aAaB − aCaD/(KeqaA)]/(1 + Ks,DaD)2, and the parameters are kC = 6.91 × 1013 exp[−8 702.6/T(K)] mol g-1 min-1 and KD = 2.37 × 1032 exp[−22 713/T(K)]. The activation energy of reaction for the synthesis of acetal is 72.35 kJ mol-1. The relationship between the effectiveness factor and the Thiele modulus was determined.
Intraocular lens power in myopic eyes (2015)

We read with interest the paper by Abulafia et al.1 on the accuracy of different formulas in the calculation of intraocular lens (IOL) power in highly myopic eyes. We appreciate the addition of relatively newer formulas, such as those described by Olsen2 and Barrett3; however, we were concerned when reading the methods followed by the authors to calculate the mean and median absolute errors in the prediction of refractive error. First, the authors state that “[t]he formulas and methods were not optimized to imitate real-life practice because in a multisurgeon study, individual surgeons do not have personalized IOL constants for each IOL design used in the highly myopic population.” In a research setting, we believe that such a compromise should not be accepted. Constant optimization is mandatory for any study of IOL power calculation accuracy. To achieve this goal, the constant of each formula has to be adjusted so that the mean error (ie, the difference between the predicted and the postoperative actual refraction) is zero. Table 3 clearly shows that the authors did not follow this approach, which calls the results into question. When mean error zeroing is not done, the formula with the “best” result is only the one where the constant used was a more accurate one for that population. Using the User Group for Laser Interference Biometry constants is not sufficient. As regard to what the authors define as the “optical constants” (ie, those recommended by the manufacturer), these values are not clear and should at least have been reported. Second, different IOL models were included in this analysis, which makes constant optimization even more difficult. Although patients with an IOL power lower than 6.0 diopters (Group B) probably received only the Acrysof MA60MA IOL (Alcon Laboratories, Inc.), those with a higher power (Group A) received all variants of the 1-piece model, including the spherical monofocal toric and nontoric IOLs, the aspheric monofocal toric and nontoric IOLs, as well as the aspheric multifocal IOL, all of which have different constants and cannot be merged in a single analysis. In such a study, the constant of each formula should be optimized for each IOL model and any comparison between different formulas should be performed only with the same IOL model. We understand that this method would considerably reduce the sample size; however, this is not reason enough to compromise the study by following a different strategy. Third, the authors enrolled both eyes of many patients, and this approach might lead to invalid conclusions because ocular measurements are more alike between fellow eyes than between eyes of different patients and measurements from fellow eyes cannot be treated as though they were independent.4 If the correlation between the right eye and the left eye of each patient is not accounted for in statistical analysis, there may be errors in the results obtained.5 We would be glad to read the results of this interesting study once the above-mentioned issues have been addressed.
Structuring U.S. Innovation Policy: Creating a White House Office of Innovation Policy (2009)

This article begins with a discussion of innovation’s importance to the future well-being of American society. The authors then discuss limitations of the current federal framework for making innovation policy. Specifically, the relative absence of innovation from the agenda of Congress and many relevant federal agencies manifests the confluence of two regulatory challenges: first, the tendency of political actors to focus on short-term goals and consequences; and second, political actors’ reluctance to threaten powerful incumbent actors. Courts, meanwhile, lack sufficient expertise and the ability to conduct the type of forward-looking policy planning that should be a hallmark of innovation policy. Ultimately, their analysis leads to a proposal that President Obama (or Congress, if Congress is willing) create a White House OIP that would have the specific mission of being the “innovation champion” within these processes. The authors envision OIP as an entity that would be independent of existing federal agencies and that would have more than mere hortatory influence. It would have some authority to push agencies to act in a manner that either affirmatively promoted innovation or achieved a particular regulatory objective in a manner least damaging to innovation. We also envision OIP as an entity that would operate efficiently by drawing upon, and feeding into, existing interagency processes within OIRA and other relevant White House offices (e.g., the Office of Science and Technology Policy).
Bifunctionality of Iminodiacetic Acid-Modified Lysozyme on Inhibiting Zn2+-Mediated Amyloid β-Protein Aggregation (2018)

Aggregation of amyloid β-proteins (Aβ) mediated by metal ions such as Zn<sup>2+</sup> has been suggested to be implicated in the progression of Alzheimer's disease (AD). Hence, development of bifunctional agents capable of inhibiting Aβ aggregation and modulating metal-Aβ species is an effective strategy for the treatment of AD. In this work, we modified iminodiacetic acid (IDA) onto human lysozyme (hLys) surface to create an inhibitor of Zn<sup>2+</sup>-mediated Aβ aggregation and cytotoxicity. The IDA-modified hLys (IDA-hLys) retained the stability and biocompatibility of native hLys. Extensive biophysical and biological analyses indicated that IDA-hLys significantly attenuated Zn<sup>2+</sup>-mediated Aβ aggregation and cytotoxicity due to its strong binding affinity for Zn<sup>2+</sup>, whereas native hLys showed little effect. Stopped-flow fluorescence spectroscopy showed that IDA-hLys could protect Aβ from Zn<sup>2+</sup>-induced aggregation and rapidly depolymerize Zn<sup>2+</sup>-Aβ aggregates. The research indicates that IDA-hLys is a bifunctional agent capable of inhibiting Aβ fibrillization and modulating Zn<sup>2+</sup>-mediated Aβ aggregation and cytotoxicity as a strong Zn<sup>2+</sup> chelator.
Favorite Color Machine—Arduino Shield with I2C Output from EV3 (2020)

The I2C projects of the previous chapters had the Arduino hosting a sensor to pass data to the EV3 Intelligent Brick. In this chapter, the reverse arrangement is presented of using the EV3 Intelligent Brick as a sensor host to pass data to the Arduino. The project involved here is to have a user-selected color displayed on an LED array shield attached to the Arduino. The user can adjust the level of each of the three component colors of red, green, and blue to dial in any color. The LED array is in the form of the Adafruit NeoPixel Shield ( ), pictured in Figure 11-1. Sensor input is by the rotation of adjustment knobs, using the rotation sensing function of EV3 Medium Motors. Three such motors are involved, one for each of the three constituent colors.
ChemInform Abstract: Design, Synthesis, and Antiviral Activity of Nucleoside and Nucleotide Analogues (1991)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Regiocontrolled Fluorination of 2‐Hydroxyalkyl Dihydropyrans and Carbonyl Derivatives. (2003)

Abstract For Abstract see ChemInform Abstract in Full Text.
Application of a Digital Deconvolution Technique to Brain Temperature Measurement and Its Correlation with Other Physiological Parameters (2005)

The underlying reason for the local hyperthermia changes produced after a stimulus is not very well known and the relationship between local temperature changes and other physiological parameters has never been established. Current local temperature measurements are not completely accurate over time due to the physical constraints of the sensor, such as heat accumulation and dissipation. To clarify this issue, simultaneous in vivo measurements of local temperature, local blood-flow by laser Doppler flowmetry and neurotransmitter extracellular release using in vivo amperometry were performed with the aim of establishing their interrelationship. Local brain temperature measurements are usually obtained using thermocouples and thermistors, generally because of their small size and high level of accuracy. However, due to heat accumulation and dissipation effects on the sensor, the transient temperature measurement is not as accurate. In this paper, a simple method to obtain actual temperature fluctuations from measured values is proposed using classical digital signal processing techniques; the sensor was modeled via its transfer function. Deconvolution provides a method for obtaining actual temperature changes, enabling further comparative kinetic studies of all those physiological parameters, and helps to clarify the probable mechanism that underlies neurovascular coupling.
Solid-State Structures with Hydrogen Bonds between Phenol and Imi-dazole as Models for Tyrosine and Histidine in Proteins (2006)

This thesis deals with the impact of hydrogen bonding on the properties of phenols. The possibility for tyrosine to form hydrogen bonds to other amino acids has been found to be important for its function as an electron transfer mediator in a number of important redox enzymes. This study has focused on modeling the function of tyrosine in Photosystem II, a crucial enzyme in the photosynthetic pathway of green plants.Hydrogen bonds between phenol and amines in both inter- and intramolecular systems have been studied with quantum chemical calculations and also in some solid-state structures involving phenol and imidazole.Different phenols linked to amines have been synthesized and their possibilities of forming intra- and intermolecular hydrogen bonds have been studied as well as the thermodynamics and kinetics of the generation of phenoxyl radicals via oxidation reactions.Since carboxylates may in principle act as hydrogen bond acceptors in a manner similar to imidazole, proton coupled electron transfer has also been studied for a few phenols intramolecularly hydrogen bonded to carboxylates with the aim to elucidate the mechanism for oxidation. Electron transfer in a new linked phenol—ruthenium(II)trisbipyridine complex was studied as well.The knowledge is important for the ultimate goal of the project, which is to transform solar energy into a fuel by an artificial mimic of the natural photosynthetic apparatus
Experimental Tubular Nephritis Produced by Safranin O (1946)

The intravenous administration of the dye, safranin O, to rabbits and dogs produces selective renal tubular necrosis, involving predominantly the proximal convoluted tubules. The histologic picture very closely resembles that observed in heavy metal poisoning.
Extraction and Characterization of Latex and Natural Rubber from Rubber-Bearing Plants (2009)

Consecutive extraction of latex and natural rubber from the roots of rubber-bearing plants such as Taraxacum kok-saghyz (TKS), Scorzonera tau-saghyz (STS), and Scorzonera Uzbekistanica (SU) were carried out. Latex extraction was carried via two methods: Blender method and Flow method. The results of latex extraction were compared. Cultivated rubber-bearing plants contained slightly higher latex contents compared to those from wild fields. Several creaming agents for latex extraction were compared. About 50% of total natural rubber was extracted as latex. The results of the comparative studies indicated that optimum latex extraction can be achieved with Flow method. The purity of latex extracted by Blender method ( approximately 75%) was significantly lower than that extracted by Flow method (99.5%). When the latex particles were stabilized with casein, the latex was concentrated significantly. Through concentrating latex by flotation, the latex concentration of 35% was obtained. Bagasse contained mostly solid natural rubber. The remaining natural rubber in the bagasse (left after the latex extraction) was extracted using sequential solvent extraction first with acetone and then with several nonpolar solvents. Solid natural rubber was analyzed for gel content and characterized by size exclusion chromatography (SEC) for molecular weight determinations. SEC of solid natural rubber has shown that the molecular weight is about 1.8E6 and they contain less gel compared to TSR20 (Grade 20 Technically Specified Rubber), a commercial natural rubber from Hevea brasiliensis.
Three‐dimensional structure of natural charybdotoxin in aqueous solution by 1H‐NMR Charybdotoxin possesses a structural motif found in other scorpion toxins (1991)

A 600-MHz proton NMR study of natural charybdotoxin, a toxin acting on K+ channels, is reported. The unambiguous sequential assignment of all the protons of the toxin was achieved. The analysis of NOEs and of backbone coupling constants showed the existence of an alpha-helix (residues 10-19) and of an antiparallel beta-sheet in the 26-35 part. Three-dimensional structures were generated by distance geometry, using a set of 114 interresidual calibrated constraints (63 sequential, 47 medium and long range, 4 hydrogen bonds) and 29 phi angles. These structures show that charybdotoxin is composed of a beta-sheet linked to an alpha-helix by two disulphide bridges and to an extended fragment by the third disulphide bridge. Comparison with the other known structures of long and short scorpion toxins shows that this structural motif is common to all these proteins.
Modeling of the Hole Current Caused by Fowler-Nordheim Tunneling through Thin Oxides (1994)

A new model for the substrate hole current that occurs during Fowler-Nordheim (FN) stress of thin oxides is proposed. The model is based on the assumption that hot hole injection occurs at the anode. The probability that a hole is emitted in the oxide and contributes to the hole current is described by an empirical relation that is a function of the effective barrier height and the average energy of the electrons arriving at the anode. To compute the average electron energy in the oxide, an energy dependent energy relaxation distance is used. The results obtained with the model are in very good agreement with the measurements for oxides within a thickness range of 5.5 to 12.5 nm.
Predicting Swimming Velocity at Maximal Oxygen Uptake (2015)

To achieve a certain velocity (v) swimmers generate mechanical power output (Po) to overcome drag (D) for a given a metabolic input (E). The useful power (not dissipated in the water as kinetic energy) reflects the propelling efficiency (ηp) responsible for thrusting swimmers’ body. PURPOSE: To explore the interplay among Po, D, E, and ηp in predicting the velocity at maximal oxygen uptake (vVO2max) in front crawl technique. METHODS: Eleven trained swimmers (21.6±5.1 yrs, 1.72±0.04 m, 65.5±5.4 kg) performed an intermittent incremental protocol of: (i) 7x200m (30 s rest interval) until exhaustion to determine vVO2max and (ii) 12x25m through a system of underwater push-off pads instrumented with a force transducer (MAD-system). The first protocol was videotaped (3D reconstruction) and the oxygen uptake measured directly (K4B2, Cosmed, Rome, Italy) and capillary blood samples for lactate concentration were collected (Lactate Pro, Arkray, Inc., Japan). The 3D kinematic analysis enabled the estimation of ηp calculated through the underwater phase of two arm-stroke cycles and E was computed as the sum of aerobic and anaerobic components. In the second protocol, the velocity/force ratio data were least square fitted (D = K . vn) enabling to calculate D and Po (Po= D.v). A multiple linear regression was computed to analyze the interplay among variables. RESULTS: Data showed that 82% of the variability of vVO2max was explained by the variability of Po and D: v = 1.43 + 0.02Po – 0.03D (R= 0.91, P <0.01). On the other hand, E and ηp did not increase the prediction power of the equation (p= 0.24 and 0.33, respectively). CONCLUSION: The present findings underline that for well-trained swimmers the Po rise and D decrease should be the focus of any intervention that aims to improve vVO2max. E (VO2max itself) and ηp seemed not to be performance discriminative for this specific v, perhaps due to the homogeneity of the sample in these variables. However, both should be still considered relevant for swimming locomotion. ACKNOWLEDGMENTS: SFRH/BD/81337/2011 and PTDC/DES/101224/2008 grants.
ChemInform Abstract: THE APPLICATION OF AN IMPROVED D.C. POLARIZATION TECHNIQUE TO THE ELECTRONIC CONDUCTIVITY MEASUREMENTS OF α‐SILVER CHLORIDE AND SILVER BROMIDE (1978)

Abstract Mit dem Ziel, den Ionenstrom in einer Hebb‐Wagner‐Gleichstrompolarisationskette vom Typ Avollständig zu unterdrücken, wird eine verbesserte Zellanordnung entwickelt und zur exakten Bestimmung der Elektronenleitfähigkeiten von α‐Agl (330‐500°C) und AgBr (375‐400°C) als Funktion des Halogenpartialdruckes Pxz angeowsendet.
Synthesis of High-Resolution Research-Quality MRI Data from Clinical MRI Data in Patients with COVID-19 (2021)

Abstract Pathophysiological mechanisms of neurological disorders in patients with coronavirus disease 2019 (COVID-19) are poorly understood, partly because of a lack of high-resolution neuroimaging data. We applied SynthSR, a convolutional neural network that synthesizes high-resolution isotropic research-quality data from thick-slice clinical MRI data, to a cohort of 11 patients with severe COVID-19. SynthSR successfully synthesized T1-weighted MPRAGE data at 1 mm spatial resolution for all 11 patients, each of whom had at least one brain lesion. Correlations between volumetric measures derived from synthesized and acquired MPRAGE data were strong for the cortical grey matter, subcortical grey matter, brainstem, hippocampus, and hemispheric white matter ( r =0.84 to 0.96, p≤0.001), but absent for the cerebellar white matter and corpus callosum ( r =0.04 to 0.17, p&gt;0.61). SynthSR creates an opportunity to quantitatively study clinical MRI scans and elucidate the pathophysiology of neurological disorders in patients with COVID-19, including those with focal lesions.