gebhart/patrepeval huggingface dataset:
Identification of potential drugs against SARS-CoV-2 non-structural protein 1 (nsp1) (2020)

Non-structural protein 1 (nsp1) is found in all <i>Betacoronavirus</i> genus, an important viral group that causes severe respiratory human diseases. This protein has significant role in pathogenesis and it is considered a probably major virulence factor. As it is absent in humans, it becomes an interesting target of study, especially when it comes to the rational search for drugs, since it increases the specificity of the target and reduces possible adverse effects that may be caused to the patient. Using approaches <i>in silico</i> we seek to study the behavior of nsp1 in solution to obtain its most stable conformation and find possible drugs with affinity to all of them. For this purpose, complete model of nsp1 of SARS-CoV-2 were predicted and its stability analyzed by molecular dynamics simulations in five different replicas. After main pocket validation using two control drugs and the main conformations of nsp1, molecular docking based on virtual screening were performed to identify novel potential inhibitors from DrugBank database. It has been found 16 molecules in common to all five nsp1 replica conformations. Three of them was ranked as the best compounds among them and showed better energy score than control molecules that have <i>in vitro</i> activity against nsp1 from SARS-CoV-2. The results pointed out here suggest new potential drugs for therapy to aid the rational drug search against COVID-19. Communicated by Ramaswamy H. Sarma.
Nitrogen split interstitial center(N−N)Nin GaN: High frequency EPR and ENDOR study (2014)

The nitrogen split interstitial defect introduced by high-energy particle irradiation in $n$-type GaN has been investigated by very high (up to 324 GHz) frequency electron paramagnetic resonance (EPR) and $Q$-band electron nuclear double resonance (ENDOR) spectroscopy. The increased resolution of the EPR spectra at 324 GHz has allowed us to determine the $g$-tensor anisotropy, which is not resolved at $X$ or $Q$ band. The good agreement of the principal values ${g}_{xx}=1.9966,{g}_{yy}=2.0016$, and ${g}_{zz}=2.0036$ with the theoretically predicted $g$ tensor confirm the $(\mathrm{N}\text{\ensuremath{-}}\mathrm{N}){}_{\mathrm{N}}{}^{0}$ defect model. The hyperfine interactions of this defect have been studied by $Q$-band ENDOR. We observed well-resolved ENDOR lines with distant Ga atoms from which the quadrupole coupling constants and the electrical field gradients were determined and discussed with the help of theoretical values. The observation of ENDOR spectra of the central N and Ga atoms predicted in the 20--90-MHz range required the use of field-frequency ENDOR due to the large linewidth of the ENDOR lines. Our results confirm the importance of the nitrogen split interstitial in particle irradiated GaN similar to the case of diamond and silicon carbide in which the stable configuration at room temperature of the carbon interstitials is also the split interstitial configuration.
Standardization Progress Investigation on Electric Vehicle Charging Infrastructure in China (2013)

EV charging standardization covers many areas, from charge coupler to communication protocol, from AC charging pole to off-board charger, from charging station to battery swapping station, etc. Standardization organizations and institutions like IEC, SAE, JARI, etc. put great efforts in standard development. In this paper, the standard system of EV charging infrastructure in China will be presented comprehensively, to summarize the general requirements specified by national, industrial and enterprise standards, to compare the differences from IEC, SAE and CHAdeMO standards, and also to discuss the standardization progresses to facilitate V2G applications in near future.
Einzelmolekülmagnet aus Hexadecacobalt(II)‐haltigem Polyoxometallat (2011)

POMs, Magnete und Co: Das tetramere 36-Wolframato-8-Phosphat [{Co4(OH)3PO4}4(PW9O34)4]28− mit 16 Cobalt(II)-Zentren wurde in einer einfachen Eintopfreaktion hergestellt. Die {Co16(OH)12(PO4)4}8+-Kernstruktur (siehe Bild) zeigt Eigenschaften eines Einzelmolekülmagneten.
CHIRAL SEPARATION OF 16 BETA-BLOCKERS ON IMMOBILIZED POLYSACCHARIDE CHIRAL STATIONARY PHASES (2015)

peer reviewed
Technetium Complexes and Radiopharmaceuticals with Scorpionate Ligands (2018)

Scorpionate ligands have played a crucial role in the development of technetium chemistry and, recently, they have also fueled important advancements in the discovery of novel diagnostic imaging agents based on the γ-emitting radionuclide technetium-99m. The purpose of this short review is to provide an illustration of the most general and relevant results in this field, however without being concerned with the details of the analytical features of the various compounds. Thus, emphasis will be given to the description of the general features of technetium complexes with scorpionate ligands including coordination modes, structural properties and an elementary bonding description. Similarly, the most relevant examples of technetium-99m radiopharmaceuticals derived from scorpionate ligands and their potential interest for nuclear imaging will be summarized.
Stimulatory effects of vascular prostaglandins on the antiaggregatory activities of pentoxifylline acetylsalicylic acid combinations in vitro. (1989)

Pentoxifylline, Acetylsalicylic acid (ASA) and particularly both drugs in combination are known as active platelet inhibitors in pharmacological models in vivo. However, rather high amounts of these drugs are necessary to demonstrate inhibitory effects on the aggregation of human platelets in vitro, where no vessel walls are present. Surprisingly, these weak effects could be enhanced by the addition of external prostaglandins (prostacyclin (PGI2) and prostaglandin E1 (PGE1] into the in vitro system. Ternary combinations consisting of pentoxifylline, ASA and PGI2 exhibited the most impressive synergistic effects. Thus our study highlights the contribution of prostaglandins, especially of the natural vascular platelet inhibitor PGI2, for the display of the antiaggregatory potency of such drug combinations.
Pyruvate dehydrogenase kinase-4 deficiency lowers blood glucose and improves glucose tolerance in diet-induced obese mice (2008)

The effect of pyruvate dehydrogenase kinase-4 (PDK4) deficiency on glucose homeostasis was studied in mice fed a high-fat diet. Expression of PDK4 was greatly increased in skeletal muscle and diaphragm but not liver and kidney of wild-type mice fed the high-fat diet. Wild-type and PDK4(-/-) mice consumed similar amounts of the diet and became equally obese. Insulin resistance developed in both groups. Nevertheless, fasting blood glucose levels were lower, glucose tolerance was slightly improved, and insulin sensitivity was slightly greater in the PDK4(-/-) mice compared with wild-type mice. When the mice were killed in the fed state, the actual activity of the pyruvate dehydrogenase complex (PDC) was higher in the skeletal muscle and diaphragm but not in the liver and kidney of PDK4(-/-) mice compared with wild-type mice. When the mice were killed after overnight fasting, the actual PDC activity was higher only in the kidney of PDK4(-/-) mice compared with wild-type mice. The concentrations of gluconeogenic substrates were lower in the blood of PDK4(-/-) mice compared with wild-type mice, consistent with reduced formation in peripheral tissues. Diaphragms isolated from PDK4(-/-) mice oxidized glucose faster and fatty acids slower than diaphragms from wild-type mice. Fatty acid oxidation inhibited glucose oxidation by diaphragms from wild-type but not PDK4(-/-) mice. NEFA, ketone bodies, and branched-chain amino acids were elevated more in PDK4(-/-) mice, consistent with slower rates of oxidation. These findings show that PDK4 deficiency lowers blood glucose and slightly improves glucose tolerance and insulin sensitivity in mice with diet-induced obesity.
Frequency effect on voltage linearity of ZrO2 based RF metal-insulator-metal capacitors (2010)

International audience
Analysis of Otologic Drill Entanglement Using Slow Motion Videography (2018)

Objective Drill entanglement occurs when cotton or other materials become wrapped in the rotating shaft of a drill and can rapidly result in a "weed whacker" phenomenon, potentially causing devastating injury to surrounding structures. The situation can be particularly dangerous during retrosigmoid approaches for cerebellopontine angle tumors when cotton pledgets or other materials may be used to protect the cerebellum during drilling of the internal auditory canal. We aim to characterize the entanglement properties of several commonly used materials and demonstrate the traumatic consequences of this complication.
The Design and Use of Animal Models for Translational Research in Bone Tissue Engineering and Regenerative Medicine (2009)

This review provides an overview of animal models for the evaluation, comparison, and systematic optimization of tissue engineering and regenerative medicine strategies related to bone tissue. This review includes an overview of major factors that influence the rational design and selection of an animal model. A comparison is provided of the 10 mammalian species that are most commonly used in bone research, and existing guidelines and standards are discussed. This review also identifies gaps in the availability of animal models: (1) the need for assessment of the predictive value of preclinical models for relative clinical efficacy, (2) the need for models that more effectively mimic the wound healing environment and mass transport conditions in the most challenging clinical settings (e.g., bone repair involving large bone and soft tissue defects and sites of prior surgery), and (3) the need for models that allow more effective measurement and detection of cell trafficking events and ultimate cell fate during the processes of bone modeling, remodeling, and regeneration. The ongoing need for both continued innovation and refinement in animal model systems, and the need and value of more effective standardization are reinforced.
Odd-even effects in the thermotropic and optical properties of chiral triplet liquid crystals (1995)

Abstract A series of chiral triplet liquid crystalline compounds with a central biphenyl group to which two dihydrocholesteryl groups are attached via two flexible alkanoate spacers has been prepared and investigated. As a function of spacer length, these compounds show strong odd-even effects for the phase transition temperatures, the corresponding entropy changes and the selective reflection wavelengths associated with the chiral nematic phases. Asymmetrical compounds with one odd and one even number of methylene groups in their spacers have properties intermediate between those of symmetrical compounds with two odd or two even spacers.
The Cord Blood Apgar: a novel scoring system to optimize selection of banked cord blood grafts for transplantation (CME) (2011)

The CBA is strongly predictive of engraftment after UCBT and shows promise for optimizing screening of CBU donors for transplantation. In the future, a segment could be assayed for the PTS score providing data to apply the CS for final CBU selection.
ChemInform Abstract: TRAPPING AN INTERMEDIATE OF THE POLONOVSKI REACTION (1974)

Abstract Zur Untersuchung der Polonovsky‐Reaktion wird Trimethylamin‐oxid (I) mit Acetanhydrid (II) in Gegenwart von Styrol (IV) umgesetzt.
Pressure-Induced Phase Transition of One-Dimensional Semiconductor C5H10NH2PbI3 (2001)

We studied Raman scattering under hydrostatic pressure for the one-dimensional semiconductor C5H10NH2PbI3 up to 2 GPa, and observed a structural phase transition at 0.4 GPa. Raman modes which originate from 6-ring and H–N–C vibrations of C5H10NH2+ molecules show abrupt changes in their peak positions and linewidths at 0.4 GPa. Narrowing of these modes at the transition pressure is explained by ordering of organic molecules. External phonon modes in the range of 20–200 cm—1 also change abruptly at about 0.4 GPa. The results indicate that this pressure-induced structural phase transition is governed by rotational and orientational ordering of C5H10NH2+ molecules.
Expedited Review of Capital Post-Conviction Claims: Idaho’s Flawed Process (2000)

The Anti-Terrorism and Effective Death Penalty Act (“AEDPA”) is a federal attempt to expedite litigation in capital cases. Many states adopted unitary appeal systems in response to the AEDPA. Unitary systems consolidate the direct appeal and state post-conviction process. In Idaho, Idaho Code § 19-4908 establishes special proceedings for capital cases including a forty-two day limitation to present any claims. This article makes a critical analysis of Idaho’s capital post-conviction procedure.
Diastereomerically Pure SpirocyclicBis-Sulfinyl Oxiranes and their Application to the Asymmetric Synthesis of α-Amino Amides (1999)

Abstract Optically pure spirocyclic bis-sulfinyl oxiranes 4 have been prepared and converted in a single step into α-amino amides. Keywords:: Asymmetrric oxidationsulfinyl oxiranesamino acids
MoS2 Nanosheets Vertically Aligned on Carbon Paper: A Freestanding Electrode for Highly Reversible Sodium Ion Batteries (2016)

The renaissance of sodium-ion batteries (SIBs) in the last few years provides a promising environmentally friendly alternative for energy storage and conversion (ESC). 1 , 2 MoS 2 , a layered material with a large interlayer spacing along the c -axis (0.62 nm), has been attracting extraordinary attention as anode materials for SIBs. However, pure MoS 2 exhibited poor rate capability and fast capacity decay upon cycling. Nanostructuring and hierarchical electrode architectures are required to facilitate transport of Na-ions within electrodes. 3 Herein, we report on a rational design of freestanding anode materials for sodium-ion batteries, consisting of MoS 2 nanosheets aligned vertically on carbon paper derived from paper towel. 4 The hierarchical structure enables sufficient electrode/electrolyte interaction and fast electron transportation. Meanwhile, the unique architecture can minimize the excessive interface between carbon and electrolyte, enabling high ICE. When employed as freestanding electrodes for SIBs, the as-prepared MoS 2 @carbon paper composites delivered a high reversible capacity of 446 mA h g -1 at 20 mA g -1 , high ICE (79.5%), and promising rate capability. Even at a high current density of 1000 mA g -1 , a reversible capacity of 205 mA h g -1 was maintained.By exploiting in situ Raman spectroscopy, we observed the reversibility of the phase transition from 2H-MoS 2 to 1T-MoS 2 during the sodium-ion intercalation/de-intercalation process. References 1. Xiuqiang Xie, Zhimin Ao, Dawei Su, Jinqiang Zhang and Guoxiu Wang, MoS 2 /graphene composite anodes with enhanced performance for sodium-ion batteries: the role of the two-dimensional heterointerface, Advanced Functional Materials , 2015, 25, 1393-1403. 2. Xiuqiang Xie, Katja Kretschmer, Jinqiang Zhang, Bing Sun, Dawei Su and Guoxiu Wang, Sn@CNT nanopillars grown perpendicularly on carbon paper: A novel free-standing anode for sodium ion batteries, Nano Energy , 2015, 13, 208-217. 3. Yury Gogotsi, What nano can do for energy storage, ACS Nano , 2014, 8, 5369-5371. 4. Xiuqiang Xie, Taron Makaryan, Mengqiang Zhao, Katherine L. Van Aken, Yury Gogotsi and Guoxiu Wang, MoS 2 nanosheets vertically aligned on carbon paper: a freestanding electrode for highly reversible sodium-ion batteries, Advanced Energy Materials , 2015, DOI: 10.1002/aenm.201502161. Figure 1
Supplementary Data from Next-Generation Sequencing of Minimal Residual Disease for Predicting Relapse after Tisagenlecleucel in Children and Young Adults with Acute Lymphoblastic Leukemia (2023)

Supplementary Data from Next-Generation Sequencing of Minimal Residual Disease for Predicting Relapse after Tisagenlecleucel in Children and Young Adults with Acute Lymphoblastic Leukemia
Blunting of the Anterior Tympanomeatal Angle Following Tympanoplasty (2018)

Outcomes following tympanoplasty procedures are variable and depend on the duration, etiology, and location of the perforation as well as the approach for tympanic membrane (TM) grafting (1). Complications following tympanoplasty, including infection, canal stenosis, and lateralization of the graft are known to impact postoperative hearing outcomes (1). “Blunting” is an additional postoperative complication that may compromise the viability and sound conduction properties of the reconstructed TM (1). Blunting occurs when there is loss of the normally acute (45–50 degrees) anterior tympanomeatal angle (ATMA) at the junction between the TM and external auditory canal (EAC) (2).
MCM2 Is an Independent Predictor of Survival in Patients With Non–Small-Cell Lung Cancer (2001)

Immunostaining of tumor cells for MCM2 is an independent prognostic parameter of survival for patients with NSCLC. Interpretable results can be obtained on more than 96% of paraffin-embedded specimens, and approximately 35% will be in the favorable subgroup, with less than 25% positively stained tumor cells. Whether MCM2 is predictive of response to therapy needs to be studied.
Comparison of MetaMap and cTAKES for entity extraction in clinical notes (2018)

The aggregation of concepts (with similar and different semantic types) was shown to be a good strategy for improving the extraction of medical entities, and automatic aggregation could be considered in future works.
Do particular antibody genes recognize gray matter cellular targets? (HUM2P.338) (2014)

Abstract My lab’s recent work on the antibody genetics of multiple sclerosis (MS) patients has led to the astonishing discovery that patterns of mutation accumulation into the antibody genes of B cells in the central nervous system (CNS) of MS patients are unique and can be used to predict clinically isolated syndrome (CIS) conversion to MS with 94% accuracy. This Antibody Gene Signature (AGS) is a novel, potentially diagnostic biomarker that is currently in clinical trials and heralds the advent of antibody genetics as a means to categorize patients early in their disease course in order to provide prompt treatment and prevent extensive CNS damage. Our goal for this project was to determine what antibodies expressed by these B cells from MS patients reacted against. We cloned and expressed more than 30 antibodies that contain the AGS-MS from cerebrospinal fluid derived single B cells of MS and CIS patients, and tested their capacity to bind to brain tissue. We found that these AGS-MS enriched antibodies bind to neurons and astrocytes that reside in the brain gray matter tissue with high specificity. Some of these antibodies recognize both neurons and astrocytes in the gray matter, whereas others are specific for a single cell type. We hypothesize that AGS-enriched rhAbs and B cells expressing these antibodies could be participating in gray matter disease pathology in both early CIS and later MS stages.
Separation and partial characterization of guinea-pig caseins (1978)

1. Guinea-pig caseins A, B and C were purified free of each other by a combination of ion-exchange chromatography and gel filtration. 2. Determination of the amino acid composition showed all three caseins to contain a high proportion of proline and glutamic acid, but no cysteine. This apart, the amino acid composition of the three caseins was markedly different, though calculated divergence values suggest that some homology may exist between caseins A and B. Molecular-weight estimates based on amino acid composition were in good agreement with those based on sodium dodecyl sulphate/polyacrylamide-gel electrophoresis. 3. N-Terminal analysis showed lysine, methionine and lysine to be the N-terminal residues of caseins A, B and C respectively. 4. Two-dimensional separation of tryptic digests revealed a distinctive pattern for each casein. 5. All caseins were shown to be phosphoproteins. The casein C preparation also contained significant amounts of sialic acid, neutral and amino sugars. 6. The results suggest that each casein represents a separate gene product, and that the low-molecular-weight proteins are not the result of a post-translational cleavage of the largest. All were distinctly different from the whey protein alpha-lactalbumin.
Molecular dynamics simulations of ZnTe/Cu back contacts for CdTe solar cells (2016)

Molecular dynamics (MD) simulations have been applied to study the growth of ZnTe/Cu/CdTe layers on CdTe substrates. Our studies show that Cu forms pure clusters and ejects Cd atoms within the CdTe layer out towards the film's surface. Elemental concentration plots indicate that the amount of Cu added to the growth plays an important role on the intermixing between ZnTe and CdTe layers and the doping of CdTe. These results provide useful insight to the development of effective and reliable back contacts used in CdTe solar cells.
Diet- and Lifestyle‐Based Prediction Models to Estimate Cancer Recurrence and Death in Patients With Stage III Colon Cancer (CALGB 89803/Alliance) (2022)

Diet and lifestyle factors further inform current recurrence and survival prediction models for patients with stage III colon cancer.
ChemInform Abstract: Acid‐Catalyzed Additions of Acetylenes to (XPd(μ‐Ph2PCH2PPh2)2PdX) (X: Cl, Br, or I) to Give Dimetalated Olefin Complexes of Type (XPd(μ‐Ph2PCH2PPh2)2(μ‐HC=CR)PdX) (R: H, Ph, or C6H4Me‐p). (1988)

Abstract The addition of the acetylenes (II) to the diphosphine‐bridged Pd complexes (I) is catalyzed by traces of acid and (in some cases) methanol giving the title products (III).
Stable Confinement of A High-Temperature Plasma (1960)

Experiments on the stable corfinement of a hightemperature plasma in a mirror machine are reponted. The observed total confinement times ranged up to 10/sup 5/ times longer than theoretical instability times. The classical rate of radial collisional diffusion across the magnetic field was calculated to be 0 plus or minus 40 cm/sec. An explanation given for the reported stability is that the field lines are tied down outside the plasma by the metallic coatings on the chamber walls. Interchange and velocityspace instabilities were investigated relative to the experiments. (C.J.G.)
Dark zone maintenance results for segmented aperture wavefront error drift in a high contrast space coronagraph (2021)

Due to the limited number of photons, directly imaging planets requires long integration times with a coronagraphic instrument. The wavefront must be stable on the same time scale, which is often difficult in space due to thermal variations and other mechanical instabilities. In this paper, we discuss the implications on future space mission observing conditions of our recent laboratory demonstration of a dark zone maintenance (DZM) algorithm. The experiments are performed on the High-contrast imager for Complex Aperture Telescopes (HiCAT) at the Space Telescope Science Institute (STScI). The testbed contains a segmented aperture, a pair of continuous deformable mirrors (DMs), and a lyot coronagraph. The segmented aperture injects high order wavefront aberration drifts into the system which are then corrected by the DMs downstream via the DZM algorithm. We investigate various drift modes including segmented aperture drift, all three DMs drift simultaneously, and drift correction at multiple wavelengths.
An Improved Optical Feedback Pixel Driver Circuit (2009)

An improved optical feedback circuit is proposed with only a few components and a wide range of <i xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">V</i> <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">data</sub> voltages. Its operation is verified by simulation using the HSPICE simulator, PSIA2 thin-film transistor (TFT) model, and our previously published light-impact model of polycrystalline TFTs. In addition, the new optical feedback pixel driver (OFPD) is compared with previously published OFPDs, and its advantages are pointed out and discussed.