gebhart/patrepeval huggingface dataset:
Molecular modeling and synthesis of certain substituted aryl compounds which have a potential anticancer activity (2011)

The enzyme methionine synthase (MetS) is linked to the cancer pathogenesis disorders such as myeloid leukemia, prostate and breast tumors. Inhibition of the biosynthesis of methionine amino acid which provides the tumor nucleic acid with one carbon atom building units occurred through the blocking of the natural substrate 5-methyltetrahydrofolate (MTHF) to bind to its binding domain in MetS with the synthesized compounds in this article. The target compounds were designed to interact with the binding site of MTHF in much the same way as the substrate. The crystal structure of MTHF binding region from human source has been deduced. A series of aromatic compounds was synthesized and docked separately into the MTHF binding site of the enzyme. Thermodynamic algorithms were done and compared to the results obtained from the biological cell line assay. The cytotoxicity assay (in vitro) of the most potent compounds 2-hydroxymethyl-5-nitro-1H-benzimidazole and 1,3,5-trinitrobenzene showed IC50 of 50 ± 5 and 49 ± 5 μM, respectively, with score of the lowest free energy of binding −1610.42 and −1737.10 kJ/mol, respectively. The results of this study had led to the identification of two lead compounds with good inhibitory activities that could overlay for the next generation of the inhibitors for methionine synthase. Preparation of novel potential inhibitors for the methionine synthase that have the ability to avoid the side effects of the other marketed anticancer drugs could be a good step forward towards cancer treatment.
Ion scattering simulations of theSi(100)−SiO2interface (2006)

We carry out ion scattering simulations to investigate the nature of the transition region at the $\mathrm{Si}(100)\text{\ensuremath{-}}{\mathrm{SiO}}_{2}$ interface. Ion scattering experiments performed in the channeling geometry provide us with a genuine interfacial property, the excess Si yield, resulting from distortions in the Si substrate and from Si atoms in intermediate oxidation states. To interpret the ion scattering data, we first generate a series of model structures for the interface by applying sequentially classical molecular dynamics and density-functional relaxation methods. These models reproduce atomic-scale features consistent with a variety of available experimental data. Then, we design a classical scheme to perform ion scattering simulations on these model interfaces. In our study, we separate the excess Si yield obtained from experiments in two distinct contributions. First, Si atoms in intermediate oxidation states account for $\ensuremath{\sim}25%$ of the excess Si yield, a contribution that is fully determined by the population of suboxide determined from photoemission data. The remaining $\ensuremath{\sim}75%$ of the excess Si yield characterizes the amount of lateral distortion of the substrate Si layers in the vicinity of the $\mathrm{Si}(100)\text{\ensuremath{-}}{\mathrm{SiO}}_{2}$ interface. The comparison between calculated and experimental excess Si yields indicates that the distortions propagating from the interface into the Si substrate are consistent with interfacial transition structures extending over more than two Si layers, eventually including a disordered bonding pattern. Nearly abrupt interfaces induce distortions in the upper layers of the Si substrate which are insufficient for reproducing the experimental excess Si yields.
Antimitochondrial Antibodies in Kindreds of Patients With Primary Biliary Cirrhosis: Antimitochondrial Antibodies Are Unique to Clinical Disease and Are Absent in Asymptomatic Family Members (1992)

The 2-oxo-acid dehydrogenase family of enzymes have been identified as the major mitochondrial autoantigens of primary biliary cirrhosis. Using immunoblotting, enzyme-linked immunosorbent assay and enzyme inhibition with both purified mitochondrial proteins and recombinant autoantigens, we have studied family members and spouses of patients with primary biliary cirrhosis for the presence of antimitochondrial antibodies. Antimitochondrial antibodies and other common autoantigens were also tested for by indirect immunofluorescence. This study included 27 index patients with primary biliary cirrhosis, 15 spouses and 48 first- and second-degree relatives. Overall, 7 relatives (11%) were positive for autoantibodies to nuclear and cytoplasmic antigens by indirect immunofluorescence against mouse liver and stomach sections. However, with immunofluorescence, the reactivity strictly paralleled that of antimitochondrial antibodies in only one of these (1:640)--a sibling with mild pruritus and a liver biopsy specimen diagnostic of primary biliary cirrhosis despite normal levels of serum alkaline phosphatase. In addition, one of the mothers, who had a history of sarcoidosis, was positive by immunoblotting for antibodies to the E2 subunit of the pyruvate dehydrogenase complex and protein X. All other relatives were negative for all of the assays. Antibodies to neither the 2-oxo-acid dehydrogenase enzymes nor the recently proposed family of naturally occurring mitochondrial antibodies were found in spouses or healthy relatives. Three other first-degree relatives suffered from liver disease: two died (one from primary biliary cirrhosis and the other from an unknown type of liver disease) and one (a sibling with primary biliary cirrhosis) was unavailable for testing. Our results are consistent with a familial predisposition to primary biliary cirrhosis.(ABSTRACT TRUNCATED AT 250 WORDS)
Should progesterone and estrogen receptors be assessed for predicting the response to conservative treatment of endometrial hyperplasia and cancer? A systematic review and meta‐analysis (2019)

ER and PR expressions are significantly predictive of response in EH and EEC treated with a levonorgestrel-intrauterine device but not with oral progestins. However, their accuracy is insufficient to be determining in the clinical practice.
A simplified approach to the operation of a batch crystallizer (1990)

Abstract A general model for a seeded cooling batch crystallizer based on first principles is developed, incorporating either size‐dependent or size‐independent growth rates. A simple approach is proposed to obtain temperature‐time trajectories at constant supersaturation or nucleation rate, without resorting to optimization techniques. Cooling curves at constant supersaturation, which lead to a substantial improvement (a smaller coefficient of variation and a larger mean size) of the terminal crystal size distribution, can be determined even in the absence of precise nucleation and growth kinetics, whereas properties related to the crystal size distribution are sensitive to such kinetics. Experimental results for the potassium sulfate‐water system, potash alum‐water system, and hexamethylenetetramine in ethanol, methanol, and 2‐propanol/water are predicted reasonably well by the model. Extension to any type of batch crystallization with super‐saturation induced by means other than cooling, such as reactive precipitation and salting out, is briefly discussed.
THz-wakefield generation by modulated electron beams resonating with crystalline plasma channels (2014)

We have been investigating THz photon emission/absorption dynamics of high energy electrons channeled through crystalline nanostructures. Preliminary plasma wakefield simulations, employing particle-in-cell (PIC) computations, indicated that a short-pulse (σ ~ 1 ps) electron beam, modulated with 28.4 THz, generates an intense plasmonic wave of ~ 0.3 TeV/m in a plasma channel with a crystalline electronic density (~ 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">25</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> ). For experimental verification of the beam-driven THz-wakefield generation, Au-plated and carbon nanotube (CNT)-embedded anodic aluminum-oxide (AAO) templates are being considered for the high energy beam tests (20-50 MeV and 3.2 nC) with ~ 3 THz modulation, at the Fermilab Advanced Superconducting Test Accelerator (ASTA) facility.
Approximate quantum Fourier transform with O(n log(n)) T gates (2020)

Abstract The ability to implement the Quantum Fourier Transform (QFT) efficiently on a quantum computer facilitates the advantages offered by a variety of fundamental quantum algorithms, such as those for integer factoring, computing discrete logarithm over Abelian groups, solving systems of linear equations, and phase estimation, to name a few. The standard fault-tolerant implementation of an n -qubit unitary QFT approximates the desired transformation by removing small-angle controlled rotations and synthesizing the remaining ones into Clifford+T gates, incurring the T-count complexity of $$O(n\,{\mathrm{log}}^{2}\,(n))$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>O</mml:mi> <mml:mrow> <mml:mo>(</mml:mo> <mml:mrow> <mml:mi>n</mml:mi> <mml:mspace/> <mml:msup> <mml:mrow> <mml:mi>log</mml:mi> </mml:mrow> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msup> <mml:mspace/> <mml:mrow> <mml:mo>(</mml:mo> <mml:mrow> <mml:mi>n</mml:mi> </mml:mrow> <mml:mo>)</mml:mo> </mml:mrow> </mml:mrow> <mml:mo>)</mml:mo> </mml:mrow> </mml:mrow> </mml:math> . In this paper, we show how to obtain approximate QFT with the T-count of $$O(n\,{\mathrm{log}}\,(n))$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>O</mml:mi> <mml:mrow> <mml:mo>(</mml:mo> <mml:mrow> <mml:mi>n</mml:mi> <mml:mspace/> <mml:mi>log</mml:mi> <mml:mspace/> <mml:mrow> <mml:mo>(</mml:mo> <mml:mrow> <mml:mi>n</mml:mi> </mml:mrow> <mml:mo>)</mml:mo> </mml:mrow> </mml:mrow> <mml:mo>)</mml:mo> </mml:mrow> </mml:mrow> </mml:math> . For brevity, the above figures omit the dependence on the approximation error ε , assuming the error is fixed. Our approach relies on quantum circuits with measurements and feedforward, and on reusing a special quantum state that induces the phase gradient transformation. We report asymptotic analysis as well as concrete circuits, demonstrating significant advantages in both theory and practice.
The characterization, renoprotection and antioxidation of enzymatic and acidic exopolysaccharides from Hypsizigus marmoreus (2018)

The present work was designed to investigate the characterization, as well as the antioxidation and renoprotection in streptozocin (STZ)-induced diabetic mice, of exopolysaccharides (EPS) and the enzymatic-EPS (EEPS) and acidic-EPS (AEPS) hydrolysates, which were separated from the fermentation liquor of Hypsizigus marmoreus. Animal results demonstrated that EPS, EEPS and AEPS had potential antioxidant and renoprotective effects, especially EEPS. Additionally, they were the most effective, reflecting increases in superoxide dismutase (SOD), glutathione peroxidase (GSH-Px), catalase (CAT), total antioxidant capacity (T-AOC), and albumin (ALB) of 168.33%, 124.8%, 268.17% 179.49%, and 68.71%, respectively, and decreases in the contents of malondialdehyde (MDA), lipid peroxide (LPO) and levels of serum urea nitrogen (BUN) and creatinine (CRE) by 70.58%, 58.43%, 23.97% and 29.60%, respectively, at a dose of 800 mg/kg compared to those of model mice. Three polysaccharides ameliorated the histopathological alterations which were observed in the kidney of diabetic mice. Furthermore, the characterization of polysaccharides had been expressed. These findings indicated that the EEPS from H. marmoreus possesses more effective renoprotection and antioxidation effects and provided insight into its potential clinical values on preventing diabetes.
Effect of Palmitic Acid on the Electrical Conductivity of Carbon Nanotubes−Epoxy Resin Composites (2003)

International audience
Vinca Site Agents Induce Structural Changes in Tubulin Different from and Antagonistic to Changes Induced by Colchicine Site Agents (1995)

Vinca site agents are antimicrotubule compounds that bind to the same site on tubulin as do the vinca alkaloids. These include agents that induce the formation of nonmicrotubule oligomers of tubulin (vinblastine and vincristine) and agents that do not (maytansine and rhizoxin). All of these quench the fluorescence of tubulin upon binding. Quenching preferentially affects the red side of tubulin emission, likely affecting more than one solvent-exposed tryptophan. Similar quenching is observed upon binding to either tubulin or tubulin-colchicine. None of these agents induces the local unfolding of the amphipathic helix in the carboxyl terminal region of beta-tubulin that colchicine and other colchicine site ligands do. All four vinca site agents inhibit this unfolding in tubulin-colchicine complexes without displacing colchicine. Both groups of vinca site agents enhance the chymotryptic cleavage of beta-tubulin after Tyr-281. Both groups of vinca site agents increase the beta-tubulin specificity of photolabeling with colchicine, and both groups inhibit colchicine-stimulated GTP hydrolysis. All of these effects common to both groups of vinca site agents are interpreted as due to vinca site occupancy alone. The vinca alkaloids differ from maytansine and rhizoxin by causing a large enhancement of chymotryptic cleavage of beta and a large inhibition of typtic cleavage of alpha, after Arg-339. These effects are interpreted as due to vinca induced oligomerization of tubulin. It is argued that the common binding site for the vinca site agents is located on beta-tubulin, close to the helix that is disrupted by colchicine.
Review of radiation effects in single and multiple-gate SOI MOSFETs. Science and Technology of Semiconductor-On-Insulator Structures and Devices Operating in a Harsh Environment (2005)

International audience
Lossy compression of noisy images (1998)

Noise degrades the performance of any image compression algorithm. This paper studies the effect of noise on lossy image compression. The effect of Gaussian, Poisson, and film-grain noise on compression is studied. To reduce the effect of the noise on compression, the distortion is measured with respect to the original image not to the input of the coder. Results of noisy source coding are then used to design the optimal coder. In the minimum-mean-square-error (MMSE) sense, this is equivalent to an MMSE estimator followed by an MMSE coder. The coders for the Poisson noise and the film-grain noise cases are derived and their performance is studied. The effect of this preprocessing step is studied using standard coders, e.g., JPEG, also. As is demonstrated, higher quality is achieved at lower bit rates.
Experimental Evidence of Molecular Cooperative Effect in a Mixed Parallel and Antiparallel Dipole Monolayer (2010)

Self-assembled monolayers (SAMs) of polar and polarizable organic molecules are widely used to tune semiconductors’ electronic properties for various applications. In the case of the dipoles’ arrangement in a dense and ordered SAM, intermolecular interaction between neighboring dipoles arises, inducing a change in the electrostatic properties of the polar SAM. These intermolecular long-range dipole interactions give rise to a molecular cooperative effect (MCE) through the layer, thus influencing the magnitude of the net surface dipole and suppressing the substrate contribution to dipole formation. Molecular engineering of the desired MCE could be a useful tool in various molecular electronics derived applications. In this work, we propose an experimental design to tailor the magnitude of the MCE through an organic monolayer. We constructed a mixed dipole monolayer containing parallel and antiparallel randomly organized dipoles. The creation of a mixed dipole monolayer enables controlling the MCE through the layer by giving rise to a smaller normal component to the surface coefficient and larger parallel component to the surface dipole coefficient. A deeper understanding of the MCE can be obtained by comparing the experimental and calculated values of such mixed dipole monolayers. The experimental values were obtained from contact potential difference measurements, and the calculated values were extracted by using the modified Helmholtz equation, based on the relative dipole contribution introduced in this work. This comparison enables analyzing the limit of the expected MCE, based on the evaluated surface dipole density along with its individual longitudinal molecular dipole.
A Study of Aircraft Fire Hazards Related to Natural Electrical Phenomena (1960)

The problems of natural electrical phenomena as a fire hazard to aircraft are evaluated. Assessment of the hazard is made over the range of low level electrical discharges, such as static sparks, to high level discharges, such as lightning strikes to aircraft. In addition, some fundamental work is presented on the problem of flame propagation in aircraft fuel vent systems. This study consists of a laboratory investigation in five parts: (1) a study of the ignition energies and flame propagation rates of kerosene-air and JP-6-air foams, (2) a study of the rate of flame propagation of n-heptane, n-octane, n-nonane, and n-decane in aircraft vent ducts, (3) a study of the damage to aluminum, titanium, and stainless steel aircraft skin materials by lightning strikes, (4) a study of fuel ignition by lightning strikes to aircraft skins, and (5) a study of lightning induced flame propagation in an aircraft vent system.
Vision for Control: Optimality and Usability (2003)

Abstract : This final report for the grant DAADl9-99-l-0139 and the associated instrumentation grant DURlP 4425l0-2l338 describes research conducted both at Washington University in St. Louis and at the University of California, Los Angeles, from 1999 to 2003. Research has been documented in 34 publications, among which two best-paper awards (the Marr Prize, the highest recognition in the field of Computer Vision, and the Siemens Prize with the Outstanding Paper Award by the IEEE Computer Society) and a book, expected to appear in June 2003. Technology firsts include the first ever system (and still the only one) for estimating three-dimensional structure and motion of an arbitrary (static) scene in real time, and the first optimal algorithms for estimating shape from accommodation. Given the scale of the project, consisting of 70K
Tracking Energy Transfer across a Platinum Center (2022)

Rigid, conjugated alkyne bridges serve as important components in various transition-metal complexes used for energy conversion, charge separation, sensing, and molecular electronics. Alkyne stretching modes have potential for modulating charge separation in donor-bridge-acceptor compounds. Understanding the rules of energy relaxation and energy transfer across the metal center in such compounds can help optimize their electron transfer switching properties. We used relaxation-assisted two-dimensional infrared spectroscopy to track energy transfer across metal centers in platinum complexes featuring a triazole-terminated alkyne ligand of two or six carbons, a perfluorophenyl ligand, and two tri(<i>p</i>-tolyl)phosphine ligands. Comprehensive analyses of waiting-time dynamics for numerous cross and diagonal peaks were performed, focusing on coherent oscillation, energy transfer, and cooling parameters. These observables augmented with density functional theory computations of vibrational frequencies and anharmonic force constants enabled identification of different functional groups of the compounds. Computations of vibrational relaxation pathways and mode couplings were performed, and two regimes of intramolecular energy redistribution are described. One involves energy transfer between ligands via high-frequency modes; the transfer is efficient only if the modes involved are delocalized over both ligands. The energy transport pathways between the ligands are identified. Another regime involves redistribution via low-frequency delocalized modes, which does not lead to interligand energy transport.
Comparison of the Performances of 18F-FDG PET and 11C-DPA713 PET in Patients with Symptomatic Focal Epilepsy. (2021)

1070 Purpose: To compare the performances of 18F-FDG and 11C-DPA713 using PET in patients with symptomatic focal epilepsy.
 Methods: Patients with symptomatic focal epilepsy are included; who were more than one year old, had not received immunosuppressants or steroids treatment, and underwent epilepsy surgery with symptoms improved. Brain MRI, FDG PET and DPA713 PET were obtained and analyzed by means of PMOD software. Volumes of interest were set to surgical sites manually. Mean standard uptake values (SUVmean) of FDG and DPA713 were obtained and asymmetry index (AI) were calculated. N30R83 Maximum Probability Atlas was used to evaluate uptake in regions excluded surgical sites and averages of |AI| were obtained, which were compared between FDG and DPA713 PET. The AI of surgical sites / the average of |AI| (the lesion-to-normal ratio of AI) were also compared.
 Results: Seven patients were included; seizure improvement or seizure frequency reduction was observed. Visually, the abnormal high uptakes of DPA713 were clear in good agreement with surgical sites while the abnormal low uptakes of FDG were unclear. SUVmean of DPA713 in lesion was higher than contralateral (7/7), and SUVmean of FDG was lower (5/7) and higher than contralateral (2/7). The AI of lesion was 0.17 ± 0.12 (median 0.17) for DPA713 and 0.10 ± 0.24 (median 0.05) for FDG. Also, the lesion-to-normal ratio of AI for DPA713 tended to be higher than for FDG with no significant difference. The AI of normal regions for DPA713 was significantly lower than for FDG (p <0.05), which probably make it easier to evaluate uptake of DPA713 in epileptic lesion than FDG.
 Conclusions: FDG and DPA713 uptakes were compared in patients with localization-related epilepsy. It was suggested that DPA713 may be more useful than FDG.
Studies on 24-Membered Macrocyclic Mononuclear and Dinuclear Iron Complexes:  Stability and Catalytic Hydroxylation of Adamantane by Divalent Iron Complexes (2000)

The dinucleating 24-membered hexaazadiphenol macrocyclic ligand 3,6,9,17,20,23-hexaaza-29,30-dihydroxy-13,27-dimethyltricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25,26-hexaene (L or [24]BDBPH) is prepared by the NaBH4 reduction of the Schiff base obtained from [2 + 2] template condensation of 2,6-diformyl-p-cresol with diethyltriamine. The ligand maintains dinuclear integrity for both iron(II,II) and iron(III,III) complexes, while facilitating the formation of bridging phenolate diiron cores. Potentiometric equilibrium studies indicate that a variety of protonated, mononuclear and dinuclear iron(II) and iron(III) complexes form from p[H] 2−11 in an aqueous solution. The protonation constants and stability constants of the 1:1, 1:2 [ligand/iron(II) or ligand/iron(III)], and 1:1:1 [ligand/iron(III)/iron(II)] complexes were determined in a KCl supporting electrolyte (μ = 0.100 M) at 25 °C. The mechanisms for the formation of dinuclear iron(II), iron(III), and mixed-valence iron(II,III) complexes are described. Preliminary results showed that the dinuclear iron(II) complexes catalyze hydroxylation of adamantane in the presence of H2S as a two-electron reductant.