gebhart/patrepeval huggingface dataset:
Understanding Electrogenerated Chemiluminescence Efficiency in Blue‐Shifted Iridium(III)‐Complexes: An Experimental and Theoretical Study (2014)

Compared to tris(2-phenylpyridine)iridium(III) ([Ir(ppy)3 ]), iridium(III) complexes containing difluorophenylpyridine (df-ppy) and/or an ancillary triazolylpyridine ligand [3-phenyl-1,2,4-triazol-5-ylpyridinato (ptp) or 1-benzyl-1,2,3-triazol-4-ylpyridine (ptb)] exhibit considerable hypsochromic shifts (ca. 25-60 nm), due to the significant stabilising effect of these ligands on the HOMO energy, whilst having relatively little effect on the LUMO. Despite their lower photoluminescence quantum yields compared with [Ir(ppy)3 ] and [Ir(df-ppy)3 ], the iridium(III) complexes containing triazolylpyridine ligands gave greater electrogenerated chemiluminescence (ECL) intensities (using tri-n-propylamine (TPA) as a co-reactant), which can in part be ascribed to the more energetically favourable reactions of the oxidised complex (M(+) ) with both TPA and its neutral radical oxidation product. The calculated iridium(III) complex LUMO energies were shown to be a good predictor of the corresponding M(+) LUMO energies, and both HOMO and LUMO levels are related to ECL efficiency. The theoretical and experimental data together show that the best strategy for the design of efficient new blue-shifted electrochemiluminophores is to aim to stabilise the HOMO, while only moderately stabilising the LUMO, thereby increasing the energy gap but ensuring favourable thermodynamics and kinetics for the ECL reaction. Of the iridium(III) complexes examined, [Ir(df-ppy)2 (ptb)](+) was most attractive as a blue-emitter for ECL detection, featuring a large hypsochromic shift (λmax =454 and 484 nm), superior co-reactant ECL intensity than the archetypal homoleptic green and blue emitters: [Ir(ppy)3 ] and [Ir(df-ppy)3 ] (by over 16-fold and threefold, respectively), and greater solubility in polar solvents.
DOES IMPLANT ALIGNMENT CORRELATE WITH CLINICAL OUTCOMES AFTER TOTAL ELBOW ARTHROPLASTY (2020)

Total elbow arthroplasty (TEA) usage is increasing owing to expanded surgical indications, better implant designs, and improved long-term survival. Correct humeral implant positioning has been show...
Discriminative Scale Learning (DiScrn): Applications to Prostate Cancer Detection from MRI and Needle Biopsies (2017)

There has been recent substantial interest in extracting sub-visual features from medical images for improved disease characterization compared to what might be achievable via visual inspection alone. Features such as Haralick and Gabor can provide a multi-scale representation of the original image by extracting measurements across differently sized neighborhoods. While these multi-scale features are effective, on large-scale digital pathological images, the process of extracting these features is computationally expensive. Moreover for different problems, different scales and neighborhood sizes may be more or less important and thus a large number of features extracted might end up being redundant. In this paper, we present a Discriminative Scale learning (DiScrn) approach that attempts to automatically identify the distinctive scales at which features are able to best separate cancerous from non-cancerous regions on both radiologic and digital pathology tissue images. To evaluate the efficacy of our approach, our approach was employed to detect presence and extent of prostate cancer on a total of 60 MRI and digitized histopathology images. Compared to a multi-scale feature analysis approach invoking features across all scales, DiScrn achieved 66% computational efficiency while also achieving comparable or even better classifier performance.
Zirconium/Nickel‐Mediated One‐Pot Ketone Synthesis (2017)

Abstract A zirconium/nickel‐mediated one‐pot synthesis of ketones is reported. In the presence of Zn or Mn, Cp 2 ZrCl 2 was found to dramatically accelerate the coupling and suppress side product formation via an I→SPy displacement at the same time. Unlike Zn/Pd‐ and Fe/Cu‐mediated one‐pot ketone syntheses, the new method is effective for nucleophiles bearing OR or equivalent functional groups at the α‐position. A mechanism comprising a nickel catalytic cycle, a zirconium catalytic cycle, and Zr→Ni transmetalation is proposed, and Cp 2 ZrCl 2 and/or low‐valent Zr species are suggested to play crucial dual roles.
Detection of Hypoglycemia Using Measures of EEG Complexity in Type 1 Diabetes Patients (2020)

Previous literature has demonstrated that hypoglycemic events in patients with type 1 diabetes (T1D) are associated with measurable scalp electroencephalography (EEG) changes in power spectral density. In the present study, we used a dataset of 19-channel scalp EEG recordings in 34 patients with T1D who underwent a hyperinsulinemic-hypoglycemic clamp study. We found that hypoglycemic events are also characterized by EEG complexity changes that are quantifiable at the single-channel level through empirical conditional and permutation entropy and fractal dimension indices, i.e., the Higuchi index, residuals, and tortuosity. Moreover, we demonstrated that the EEG complexity indices computed in parallel in more than one channel can be used as the input for a neural network aimed at identifying hypoglycemia and euglycemia. The accuracy was about 90%, suggesting that nonlinear indices applied to EEG signals might be useful in revealing hypoglycemic events from EEG recordings in patients with T1D.
Cancer suspicion in general practice, urgent referral and time to diagnosis: a population-based GP survey and registry study (2014)

GPs suspect cancer more often than they initiate a CPP, and patients were less likely to be referred to a CPP when their symptoms were not interpreted as alarm symptoms of cancer. The GP's choice of referral route was a strong predictor of the duration of the diagnostic interval, but the GP's symptom interpretation was approximately twice as strong an indicator of a longer diagnostic interval.
Genomic structure of HOXD13 gene: a nine polyalanine duplication causes synpolydactyly in two unrelated families (1996)

Synpolydactyly (SPD) is a limb malformation that shows a characteristic manifestation in both hands and feet. This condition is inherited as an autosomal dominant trait with reduced penetrance. We have recently mapped this locus centromeric to the HOXD8 intragenic marker and suggested the HOXD13 gene as a potential candidate for this condition. The genomic structure of HOXD13 established in this study consists of two exons that encodes a polypeptide of 335 amino acids. The downstream exon at the 3' end of this gene contains the homeodomain sequences that are highly conserved. Sixty-three bp upstream of this exon lies a stretch of intronic CA-repeats that proved to be polymorphic in two different populations. The upstream exon encodes 75% of the entire protein and contains a stretch of 15 normal alanines at its 5' end. Sequence comparison at this position in the homozygous affected individuals identified a total of 24 alanine residues that resulted from a duplication of nine polyalanines. In two unrelated SPD families, this duplication was directly transmitted from the affected parents to their affected, but not unaffected, offspring; in one family its size has remained constant for at least 150 years spanning over seven generations. The presence of this duplication confirmed the status of four normal gene carriers, one incomplete penetrance and two affected individuals who were recombinants for HOXD8 or HOXD13-CA repeat markers. This duplication was not present in 150 chromosomes of unrelated healthy subjects of two different populations.
Towards Viable Quantum Computation for Chemistry (2015)

Since its introduction one decade ago, the quantum algorithm for chemistry has been among the most anticipated applications of quantum computers. However, as the age of industrial quantum technology dawns, so has the realization that even “polynomial” resource overheads are often prohibitive. There remains a large gap between the capabilities of existing hardware and the resources required to quantum compute classically intractable problems in chemistry. The primary contribution of this dissertation is to take meaningful steps towards reducing the costs of three approaches to quantum computing chemistry. First, we discuss how chemistry problems can be embedded in Hamiltonians suitable for commercially manufactured quantum annealing machines. We introduce schemes for more efficiently compiling problems to annealing Hamiltonians and apply the techniques to problems in protein folding, gene expression, and cheminformatics. Second, we introduce the first adiabatic quantum algorithm for fermionic simulation. Towards this end, we develop tools which embed arbitrary universal Hamiltonians in constrained hardware at a reduced cost. Finally, we turn our attention to the digital quantum algorithm for chemistry. By exploiting the locality of physical interactions, we quadratically reduce the number of terms which must be simulated. By analyzing the scaling of time discretization errors in terms of chemical properties, we obtain significantly tighter bounds on the minimum number of time steps which must be simulated. Also included in this dissertation is a protocol for preparing configuration interaction states that is asymptotically superior to all prior results and the details of the most accurate experimental quantum simulation of chemistry ever performed.
Intracrine formation from dehydroepiandrosterone versus ovarian secretion of testosterone (2011)

1Endoceutics Inc., Quebec City, Canada, Laval University, Quebec City, Canada 2Endoceutics Inc., Quebec City, Canada 3Veristat Inc., Boston, Massachusetts Financial disclosure/conflicts of interest: None reported.
Solubilization of Regioregular and Regioirregular Poly(p-phenylene)s via CF3 and OCF3 Substituents To Generate a Model for Rigid-Rod Polymers (1996)

Regioirregular poly(p-phenylene)s (PPPs) with OCF3, CF3 or OCH3 substituents (16a, 16b, or 16c, respectively) were synthesized via Ni(0)-catalyzed polymerization of 2-substituted-1,4-bis[[(trifluoromethyl)sulfonyl]oxy]benzenes (5, 8, or 10, respectively). Regioregular head−to−head PPPs with OCF3 or CF3 substituents (17a or 17b) were prepared from 2,2‘-disubstituted-4,4‘-bis[[(trifluoromethyl)sulfonyl]oxy]biphenyls 14a, 14b and 2,2‘-disubstituted-4,4‘-bis[methylsulfonyl)oxy]biphenyls 15a, 15b. Regioregular head-to-head statistical copolymers with combinations of OCF3 or CF3 substituents with OCF3, CF3, CO(p-FC6H5), CH3, or H substituents (17xy) were synthesized by the copolymerization of 15a or 15b with 2,2‘-disubstituted-4,4‘-bis[(methylsulfonyl)oxy]biphenyls 15a−15e. Regioirregular and regioregular PPPs with OCF3 or CF3 substituents were soluble (THF, CHCl3, dipolar aprotic solvents). The highest molecular weight PPPs were obtained from OCF3-substituted monomers. Regioirregular PPP (16a) with Mn = 35 200 (corresponding to 220 phenylene groups relative to polystyrene standards) was obtained from 5. Regioregular PPP (17a) with Mn = 54 500 (340 phenylene units) was obtained from 14a. Regioregular PPP copolymers (17ab) with Mn = 55 200 (363 phenylene units) were obtained from copolymerization of 15a and 15b. The λmax values of OCF3- and CF3-substituted PPPs were 302−307 and 273−271, respectively. A 10% weight loss occurs in the range of 550−575 °C for PPPs with OCF3 substituents and 580−615 °C for those with CF3 substituents. Polymers 17a, 17b, and 17ab exhibit enantiotropic nematic and lyotropic mesophases. The thermotropic nematic phase of 17a, 17b, and 17ab is stable up to the decomposition temperature. Most probably, 17a and 17b also exhibit a second mesophase which is monotropic and becomes enantiotropic in 17ab. The rigid-rod character of these polymers was demonstrated by the Mark−Houwink coefficient a = 1.58−1.60. Phosphorus was not detected (MALDI and 31P NMR) in the structure of these homopolymers and copolymers.
Primary Prevention with Defibrillator Therapy in Women: Results from the Sudden Cardiac Death in Heart Failure Trial (2008)

The impact of ICD therapy appears to differ between men and women in this trial, with a smaller ICD benefit among women. However, the test for an interaction between gender and therapy was not significant. The lower overall mortality risk in women in the placebo group and the smaller number of women enrolled may help to explain why treatment differences in women were much smaller and difficult to detect.
Design of biologically active, conformationally constrained GnRH antagonists (1990)

The introduction of conformational constraints into a flexible peptide hormone can be exploited to develop models for the conformation required for receptor binding and activity. In this review, we illustrate this approach to analog design using our work on antagonists of gonadotropin-releasing hormone (GnRH). Design of a conformationally constrained, competitive antagonist of GnRH, cyclo[delta 3,4 Pro-D4ClPhe-DTrp-Ser-Tyr-DTrp-NMeLeu-Arg-Pro-bet a Ala] led to the prediction of its bioactive conformation. Template forcing experiments show that this conformation is accessible to other active GnRH analogs. Two-dimensional NMR studies verified the predicted conformation in solution. The predicted binding conformation has recently been used to design two new analogs incorporating side chain-side chain linkages suggested by the conformational model: Ac-delta 3,4Pro-D4FPhe-DTrp-Dap-Tyr-DTrp-Leu-Arg-Asp-Gly- NH2 and Ac-delta 3,4Pro-D4FPhe-DTrp-Dap-Tyr-D2Nal-Leu-Arg-Pro-Asp -NH2. These analogs were synthesized and the one predicted to be most similar to the parent conformation had equivalent potency while the second, designed to refine the conformational hypothesis, was found to exhibit enhanced potency, thus confirming the original binding conformation hypothesis. These compounds and their derivatives now provide a new class of GnRH antagonists possessing both high biological potency and limited conformational flexibility, thus making them ideal for both biophysical and structure-activity studies.
Development of a Dental Hybrid Material between a Biomineral and a Glass Ionomer Cement (2005)

This DOI is not currently attached to any metadata records. DOIs can’t actually ever be deleted (they’re persistent), but sometimes our members create DOIs in error. We do have a process to approximate deletion which we follow only in rare cases where the DOI has been genuinely created in error, and most crucially, if the DOI has never been published anywhere online or in print and never otherwise distributed to or communicated with anyone (authors, readers, reviewers, etc.
Teredo: Tunneling IPv6 over UDP through Network Address Translations (NATs) (2006)

We propose here a service that enables nodes located behind one or more IPv4 Network Address Translations (NATs) to obtain IPv6 connectivity by tunneling packets over UDP; we call this the Teredo service. Running the service requires the help of "Teredo servers" and "Teredo relays". The Teredo servers are stateless, and only have to manage a small fraction of the traffic between Teredo clients; the Teredo relays act as IPv6 routers between the Teredo service and the "native" IPv6 Internet. The relays can also provide interoperability with hosts using other transition mechanisms such as "6to4".
ChemInform Abstract: Sodium 2‐Ethylhexanoate: A Mild Acid Scavenger Useful in Acylation of Amines. (1998)

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.
Novel tri- and tetrasialosylpoly-N-acetyllactosaminyl gangliosides of human placenta: structure determination of pentadeca- and eicosaglycosylceramides by methylation analysis, fast atom bombardment mass spectrometry, and proton NMR spectroscopy (1989)

A series of highly polar neolacto series (poly-N-acetyllactosaminyl) gangliosides were isolated from human placenta tissue and purified by HPLC and preparative HPTLC. Two of these ganglioside fractions (G-12 and G-13) were analyzed by 500-MHz 1H NMR spectroscopy, GC-EIMS, +FAB-MS, and sequential exoglycosidase treatments. Their structures have been identified as being of the repeating N-acetyllactosamine type, multiply branched through GlcNAc beta 1----6/3 linkages, with every nonreducing Gal terminal alpha 2----3-sialosylated, as shown below. These are among the highest molecular weight glycosphingolipids whose detailed oligosaccharide structures are presently known. (formula; see text).
Optimal image scaling using pixel classification (2002)

We introduce a new approach to optimal image scaling called resolution synthesis (RS). In RS, the pixel being interpolated is first classified in the context of a window of neighboring pixels; and then the corresponding high-resolution pixels are obtained by filtering with coefficients that depend upon the classification. RS is based on a stochastic model explicitly reflecting the fact that pixels falls into different classes such as edges of different orientation and smooth textures. We present a simple derivation to show that RS generates the minimum mean-squared error (MMSE) estimate of the high-resolution image, given the low-resolution image. The parameters that specify the stochastic model must be estimated beforehand in a training procedure that we have formulated as an instance of the well-known expectation-maximization (EM) algorithm. We demonstrate that the model parameters generated during the training may be used to obtain superior results even for input images that were not used during the training.
Supplementary Figure Legends from Genetic and Pharmacologic Evidence That mTOR Targeting Outweighs mTORC1 Inhibition as an Antimyeloma Strategy (2023)

&lt;p&gt;PDF file - 29K&lt;/p&gt;
Left Ventricular Diastolic Indices and Their Impact on Outcomes in Patients with Recently Diagnosed Atrial Fibrillation (2022)

Background: Early identification of atrial fibrillation (AF) patients at risk for heart failure (HF) remains critical for improving their outcomes. We aimed to investigate whether indices of left ventricular diastolic dysfunction (LVDD) can stratify AF patients without clinical history of HF. Methods: We extracted 1775 patients’ data from a prospective cohort that consecutively recruited recently recognized AF patients with ejection fraction ≥50%. We categorized patients as LVDD grade 0 (none) to 3 (severe) based on mitral deceleration time and E/e’ per the American Society of Echocardiography recommendation. The primary outcome was a composite of all-cause death, stroke, and HF hospitalization during the 2-year follow-up. We also investigated the Atrial Fibrillation Effects on QualiTy-of-Life (AFEQT) scores. Results: Overall, 857 (48.3%) had mild or higher LVDD. Incidence of primary outcomes increased in parallel with LVDD grading (1.8%, 2.8%, 6.5%, and 8.1% for grades 0−3, respectively, p < 0.001), and the presence of grade 3 LVDD was an independent predictor of the primary outcome (adjusted HR 2.28 (vs. grade 0), 95%CI 1.13−4.60). Furthermore, patients with LVDD had lower AFEQT scores at the enrollment and 1-year follow-up. Conclusions: LVDD indices were associated with adverse clinical outcomes and patients’ perceived health status in a recently diagnosed AF cohort without HF.
Elaboration of Sterically Stabilized Liposomes for <I>S</I>-Nitrosoglutathione Targeting to Macrophages (2015)

S-nitrosoglutathione (GSNO) is a potential therapeutic for infectious disease treatment because of its pivotal role in macrophage-mediated inflammatory responses and host defense in addition to direct antibacterial activities. In this study, sterically stabilized cationic liposomes (SSCL) and sterically stabilized anionic liposomes (SSAL) were developed as nanocarriers for macrophage targeting. Elaborated liposomes were characterized in terms of size, zeta potential, morphology, encapsulation efficiency, in vitro drug release behavior and cytotoxicity. Their versatility in targeting monocytes/macrophages was determined by confocal laser scanning microscopy and transmission electron microscopy. Flow cytometry revealed that cellular uptake of both SSCL and SSAL was governed by several endocytic clathrin- and caveolae-dependent mechanisms. Quantitative assessments of intracellular nitric oxide demonstrated highly efficient uptake of GSNO-loaded SSCL that was twenty-fold higher than that of GSNO-free molecules. GSNO-loaded SSCL displayed strong bacteriostatic effects on Staphylococcus aureus and Pseudomonas aeruginosa, which can be involved in pulmonary infectious diseases. These results reveal the potential of liposomal GSNO as an anti-infective therapeutic due to its macrophage targeting capacity and direct antibacterial effects.
SDZ PRI 053, an orally bioavailable human immunodeficiency virus type 1 proteinase inhibitor containing the 2-aminobenzylstatine moiety (1995)

A series of inhibitors of human immunodeficiency virus type 1 (HIV-1) proteinase containing the 2-aralkyl-amino-substituted statine moiety as a novel transition-state analog was synthesized, with the aim to obtain compounds which combine anti-HIV potency with oral bioavailability. The reduced-size 2-aminobenzylstatine derivative SDZ PRI 053, which contains 2-(S)-amino-3-(R)-hydroxyindane in place of an amino acid amide, is a potent and orally bioavailable inhibitor of HIV-1 replication. The antiviral activity of SDZ PRI 053 was demonstrated in various cell lines, in primary lymphocytes, and in primary monocytes, against laboratory strains as well as clinical HIV-1 isolates (50% effective dose = 0.028 to 0.15 microM). Cell proliferation was impaired only at 100- to 300-fold-higher concentrations. The mechanism of antiviral action of the proteinase inhibitor SDZ PRI 0.53 was demonstrated to be inhibition of gag precursor protein processing. The finding that the inhibitory potency of SDZ PRI 053 in chronic virus infection, determined by p24 release, was considerably lower than that in de novo infection may be explained by the fact that the virus particles produced in the presence of SDZ PRI 053 are about 50-fold less infectious than those from untreated cultures. Upon intravenous administration, half-lives in blood of 100 and 32 min in mice and rats, respectively, were measured. Oral bioavailability of SDZ PRI 053 in rodents was 20 to 60%, depending on the dose. In mice, rats, and dogs, the inhibitor levels after oral administration remained far above the concentrations needed to efficiently block HIV replication in vitro for a prolonged period. This compound is thus a promising candidate for clinical use in HIV disease.