gebhart/patrepeval huggingface dataset:
A theoretical study of the energies of BHn compounds (1988)

A study of the energies of BHn compounds (n=1–3), cations and neutrals, using high levels of ab initio molecular orbital theory, including correlation effects beyond fourth-order perturbation theory, is presented. The appearance potentials of BH+, BH+2, and BH+3 are in good agreement with experiment. The results suggest that the experimental dissociation energy and ionization potential of BH may be in error.
Boronic Acid Transition State Inhibitors Active against KPC and Other Class A β-Lactamases: Structure-Activity Relationships as a Guide to Inhibitor Design (2016)

Boronic acid transition state inhibitors (BATSIs) are competitive, reversible β-lactamase inhibitors (BLIs). In this study, a series of BATSIs with selectively modified regions (R1, R2, and amide group) were strategically designed and tested against representative class A β-lactamases of Klebsiella pneumoniae, KPC-2 and SHV-1. Firstly, the R1 group of compounds 1a to 1c and 2a to 2e mimicked the side chain of cephalothin, whereas for compounds 3a to 3c, 4a, and 4b, the thiophene ring was replaced by a phenyl, typical of benzylpenicillin. Secondly, variations in the R2 groups which included substituted aryl side chains (compounds 1a, 1b, 1c, 3a, 3b, and 3c) and triazole groups (compounds 2a to 2e) were chosen to mimic the thiazolidine and dihydrothiazine ring of penicillins and cephalosporins, respectively. Thirdly, the amide backbone of the BATSI, which corresponds to the amide at C-6 or C-7 of β-lactams, was also changed to the following bioisosteric groups: urea (compound 3b), thiourea (compound 3c), and sulfonamide (compounds 4a and 4b). Among the compounds that inhibited KPC-2 and SHV-1 β-lactamases, nine possessed 50% inhibitory concentrations (IC50s) of ≤ 600 nM. The most active compounds contained the thiopheneacetyl group at R1 and for the chiral BATSIs, a carboxy- or hydroxy-substituted aryl group at R2. The most active sulfonamido derivative, compound 4b, lacked an R2 group. Compound 2b (S02030) was the most active, with acylation rates (k2/K) of 1.2 ± 0.2 × 10(4) M(-1) s(-1) for KPC-2 and 4.7 ± 0.6 × 10(3) M(-1) s(-1) for SHV-1, and demonstrated antimicrobial activity against Escherichia coli DH10B carrying blaSHV variants and blaKPC-2 or blaKPC-3 and against clinical strains of Klebsiella pneumoniae and E. coli producing different class A β-lactamase genes. At most, MICs decreased from 16 to 0.5 mg/liter.
On the Development of Multiaxial Phenomenological Constitutive Laws for Ferroelectric Ceramics (1998)

Multiaxial constitutive laws for ferroelectric ceramics that include hysteresis, rate dependence, saturation, and are capable of simulating nonproportional loading are needed for stress analysis and reliable design of smart structures. The relationship between constitutive behavior of ferroelectric ceramics and phenomena that occur across multiple length scales is reviewed. A framework for the development of phenomenological constitutive laws at the macroscopic scale is presented, and a multiaxial law with 900 (70.5 and 109.5 when rhombohedral) and 1800 switching effects is described.
Abstract A49: WAVE3 modulates sensitivity of TNBCs to chemotherapeutics by inhibiting the STAT-HIF-1α-mediated angiogenesis (2016)

Abstract Chemoresistance allows for disease to recur and ultimately causes the death of most breast cancer patients. This scenario is particularly relevant in patients harboring triple-negative breast cancer (TNBC) tumors for which there are no effective FDA-approved drugs. However, a recent study determined that TNBCs can be segregated into 6 genetically distinct subtypes that do in fact exhibit differential rates of pathological complete response (pCR) to standard-of-care chemotherapies. Of these, the mesenchymal and mesenchymal stem-like subtypes of TNBCs exhibit the lowest rates of pCR when treated with standard-of-care chemotherapies. WAVE3 is an actin-cytoskeleton remodeling protein, and recent studies have highlighted a potential role for WAVE3 in promoting tumor progression and metastasis in TNBC. However, whether WAVE3 activity is involved in the development of chemoresistance in TNBCs remains unclear. Here we show that loss of WAVE3 expression resensitizes human TNBC cells to doxorubicin and docetaxel, as measured by increased apoptosis and cell death. We also show that WAVE3 knockdown in the chemotherapy-treated TNBC cells results in inhibition of STAT1 phosphorylation, as well as a significant decrease in expression levels of its downstream effector HIF-1α. Since HIF-1α is a major activator of VEGF-A production, and therefore a stimulator of tumor angiogenesis, loss of HIF-1α in the WAVE3-knockdown cells resulted in the inhibition the chemotherapy-mediated VEGF-A secretion and the downstream activation of angiogenesis, a phenomenon that often accompanies chemoresistance. Our data identify a critical role of WAVE3 in sensitizing TNBC to chemotherapy by inhibiting the STAT1/HIF-1α/VEGF-A signaling axis, and support the possibility that WAVE3 inhibition may be a promising target for TNBC cancer therapy. Citation Format: Gangarao Davuluri, William P. Schiemann, Edward F. Plow, Khalid Sossey-Alaoui. WAVE3 modulates sensitivity of TNBCs to chemotherapeutics by inhibiting the STAT-HIF-1α-mediated angiogenesis. [abstract]. In: Proceedings of the AACR Special Conference on Tumor Metastasis; 2015 Nov 30-Dec 3; Austin, TX. Philadelphia (PA): AACR; Cancer Res 2016;76(7 Suppl):Abstract nr A49.
Bispecific single-chain antibodies as effective tools for eliminating epithelial cancer cells from human stem cell preparations by redirected cell cytotoxicity (2001)

High-dose chemotherapy (HDC) with autologous bone marrow or peripheral stem cell transplantation is discussed as one option to treat the extensive stage of a variety of tumors. Effective methods to eliminate contaminating tumor cells from human bone marrow or stem cell grafts may improve the outcome of the patients. We investigated 3 recombinant bispecific single-chain antibodies (bscAbs) directed against 17-1A (EpCAM), c-erbB-2 (HER-2/neu) and LeY on the one and CD3 on the other binding site for their ability to induce lysis of epithelial tumor cells by retargeting autochthonous T lymphocytes present in bone marrow mononuclear cells (BMMC) and in peripheral stem cell mononuclear cells (PSMC). The bscAbs showed remarkable specific lysis of different epithelial tumor cell lines with BMMCs as well as with PSMCs as effector cells. Investigation of the alpha 17-1A-alpha CD3 bscAb revealed a significant correlation between the percentage of CD3(+) cells present in the BMMCs and the rate of lysis as well as the absence of detrimental effects on the viability of hematopoietic progenitor cells as determined by colony-forming unit assays (CFUs). Our results indicate that recombinant bispecific single-chain antibodies could be new tools for purging of human bone marrow and peripheral stem cell grafts from contaminating epithelial cancer cells for patients receiving autologous stem cell transplantation after HDC.
Apoptosis in Colorectal Tumors: Does it Help Tumors Metastasize? (2002)

No Abstract AvailableCommentary to: Title: Increased Apoptosis in Metastatic Human Colonic AdenocarcinomasAuthors: Paula M. Termuhlen, Bridget M. Sweeney-Gotsch, Russell S. Berman, Lee M. Ellis, Corazon Bucana, Yu Shen, Karen R. Cleary and David J. McConkey1,*Page Numbers: 58-63
Antibody-catalysed glycosyl transfer reactions from in vitro immunization (1997)

In vitro immunization using a 5-membered ring iminocyclitol afforded antibodies that catalyse the hydrolysis of p-nitrophenyl glucopyranoside and p-nitrophenyl galactopyranoside with rate enhancements (kcat/kuncat) of greater than 104.
Proton-Conduction of Perfluorooctanesulfonic Acid / Poly(propylene carbonate) Composites (2000)

Abstract To obtain proton-conducting organic materials with high conductivity under nonaqueous conditions, high thermal stability, and high resistance to acid, we prepared perfluorooctanesulfonic acid (FOSA)/ poly(propylene carbonate) (PPC) composites with different weight ratios. The composite with the weight ratios of 3 shows a high proton-conductivity of 1.9 × 10−5 S·cm−1 at 30 °C under nonaqueous conditions.
Accountable privacy supporting services (2009)

As privacy concerns among consumers rise, service providers increasingly want to provide services that support privacy enhancing technologies. At the same time, online service providers must be able to protect themselves against misbehaving users. For instance, users that do not pay their bill must be held accountable for their behavior. This tension between privacy and accountability is fundamental, however a tradeoff is not always required. In this article we propose the concept of a time capsule, that is, a verifiable encryption with timed and revocable decryptability. The time capsule together with its related protocols offer support of privacy while retaining strong accountability. In our scheme an honest user may enjoy full anonymity, but dishonest users who do not pay their bill have their identity revealed. In contrast to existing revocable anonymity systems, our proposed scheme requires less trust in an external authority, while simultaneously making accountability easier (and less costly) to achieve.
The Devil's Staircase in the Frequency and Amplitude Locking of Nonlinear Oscillators with Continuous Periodic Forcing (2019)

The discrete circle map is the archetypical example of a driven periodic system, showing a complex resonance structure under a change of the forcing frequency known as the devil's staircase. Adler's equation can be seen as the direct continuous equivalent of the circle map, describing locking effects in periodic systems with continuous forcing. This type of locking produces a single fundamental resonance tongue without higher order resonances, and a devil's staircase is not observed. We show that, with harmonically modulated forcing, nonlinear oscillations close to a Hopf bifurcation generically reproduce the devil's staircase even in the continuous case. Experimental results on a semiconductor laser driven by a modulated optical signal show excellent agreement with our theoretical predictions. The locking appears as a modulation of the oscillation amplitude as well as the angular oscillation frequency. Our results show that by proper implementation of an external drive, additional regions of stable frequency locking can be introduced in systems which originally show only a single Adler-type resonance tongue.
Core/Shell Polymer Particles by Semibatch Combined Suspension/Emulsion Polymerizations for Enzyme Immobilization (2013)

Semibatch combined suspension–emulsion polymerizations are performed for production of polymer supports to be used for immobilization of lipase B from Candida antarctica (CALB), using styrene, methyl methacrylate, and cardanol as monomers. It is shown that the obtained polymer particles present the characteristic core–shell particle structure, with specific areas and average pore sizes that are comparable to values presented by Accurel MP 1000. It is also shown that the produced particles can be used successfully for immobilization of CALB, leading to immobilization efficiencies and enzyme activities that are better than the ones obtained with Accurel MP 1000.
ChemInform Abstract: Impact of Substituent Modifications on the Atropselectivity Characteristics of an Anionic Oxy‐Cope Ring Expansion. (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.
Nanoparticle imaging probes for molecular imaging with computed tomography and application to cancer imaging (2017)

Precision imaging is needed to realize precision medicine in cancer detection and treatment. Molecular imaging offers the ability to target and identify tumors, associated abnormalities, and specific cell populations with overexpressed receptors. Nuclear imaging and radionuclide probes provide high sensitivity but subject the patient to a high radiation dose and provide limited spatiotemporal information, requiring combined computed tomography (CT) for anatomic imaging. Therefore, nanoparticle contrast agents have been designed to enable molecular imaging and improve detection in CT alone. Core-shell nanoparticles provide a powerful platform for designing tailored imaging probes. The composition of the core is chosen for enabling strong X-ray contrast, multi-agent imaging with photon-counting spectral CT, and multimodal imaging. A silica shell is used for protective, biocompatible encapsulation of the core composition, volume-loading fluorophores or radionuclides for multimodal imaging, and facile surface functionalization with antibodies or small molecules for targeted delivery. Multi-agent (k-edge) imaging and quantitative molecular imaging with spectral CT was demonstrated using current clinical agents (iodine and BaSO<sub>4</sub>) and a proposed spectral library of contrast agents (Gd<sub>2</sub>O<sub>3</sub>, HfO<sub>2</sub>, and Au). Bisphosphonate-functionalized Au nanoparticles were demonstrated to enhance sensitivity and specificity for the detection of breast microcalcifications by conventional radiography and CT in both normal and dense mammary tissue using murine models. Moreover, photon-counting spectral CT enabled quantitative material decomposition of the Au and calcium signals. Immunoconjugated Au@SiO<sub>2</sub> nanoparticles enabled highly-specific targeting of CD133+ ovarian cancer stem cells for contrast-enhanced detection in model tumors.
Niphatesines E–H, new pyridine alkaloids from the Okinawan marine sponge Niphates sp. (1992)

Four new mono-3-alkyl-substituted pyridine alkaloids, niphatesines E–H (1–4), possessing oxime methyl ether or methoxyamine functionality have been isolated from the Okinawan marine sponge Niphates sp. and the structures elucidated by spectral and chemical means. These pyridine alkaloids exhibited cytotoxic and antimicrobial activities.
Cross-Linkable Molecular Hole-Transporting Semiconductor for Solid-State Dye-Sensitized Solar Cells (2014)

In this study, we investigate the use of a cross-linkable organosilane semiconductor, 4,4′-bis[(p-trichlorosilylpropylphenyl)phenylamino]biphenyl (TPDSi2), as a hole-transporting material (HTM) for solid-state dye-sensitized solar cells (ssDSSCs) using the standard amphiphilic Z907 dye which is compatible with organic HTM deposition. The properties and performance of the resulting cells are then compared and contrasted with the ones based on poly(3-hexylthiophene) (P3HT), a conventional polymeric HTM, but with rather limited pore-filling capacity. When processed under N2, TPDSi2 exhibits excellent infiltration into the mesoporous TiO2 layer and thus enables the fabrication of relatively thick devices (∼5 μm) for efficient photon harvesting. When exposed to ambient atmosphere (RHamb ∼ 20%), TPDSi2 readily undergoes cross-linking to afford a rigid, thermally stable hole-transporting layer. In addition, the effect of tert-butylpyridine (TBP) and lithium bis(trifluoromethylsulfonyl)imide salt (Li-TFSI) additives on the electrochemical properties of these HTMs is studied via a combination of cyclic voltammetry (CV) and ultraviolet photoemission spectroscopy (UPS) measurements. The results demonstrate that the additives significantly enhance the space charge limited current (SCLC) mobilities for both the P3HT and TPDSi2 HTMs and induce a shift in the TPDSi2 Fermi level, likely a p-doping effect. These combined effects of improved charge transport characteristics for the TPDSi2 devices enhance the power conversion efficiency (PCE) by more than 2-fold for ssDSSCs.
WE‐A‐301‐05: Over‐Beaming Dose Reduction Using an Axial‐Like Reconstruction Method in Helical Scans (2011)

Purpose: To reduce the over‐beaming dose in conventional helical scans by acquiring and reconstructing the same image volume using a reduced scan range through an axial‐like reconstruction algorithm. Methods: In the proposed framework, the reconstruction volume is split into two types of regions along the z‐direction when the helical scan range is reduced: one central region where conventional reconstruction methods are applied and two boundary regions that have historically not been recoverable. In the boundary regions an axial‐like reconstruction algorithm which combines 3D view‐weighting and modified back‐projection is introduced. The 3D view‐weighting satisfies consistency condition for a ray and its conjugate ray while taking into account the view‐angle, cone‐angle and the distance of the image slice from the center view in a unified framework. The same view range as the edge slice of the middle region is used for reconstructing the boundary region, which makes the reconstruction similar to axial reconstruction.Results: Extensive experiments have been performed using both phantom and clinical scan data on volumetric CT scanners with various detector configurations and helical pitches. Experimental results demonstrated for the same prescribed image volume the xray scan range can be reduced by up to ¼ of the x‐ray beam width in z on each end of the helix compared to conventional scans. This means we may save an additional 8% and 5% dose in routine chest and abdomen scans, respectively, on top of the dose saving achieved with the dynamic collimation method. The proposed method has also been applied to multi‐energy CT scans with similar results. Conclusions: A new axial‐like helical reconstruction method is proposed that reconstructs the prescribed image volume with a reduced xray scan range. Experimental results indicate the new method can reduce the over‐beaming dose significantly. The method can be easily applied to multi‐energy scans. The authors are with GE Healthcare, Waukesha, WI.
Social-ecological systems in the Anthropocene: The need for integrating social and biophysical records at regional scales (2015)

Understanding social-ecological system dynamics is a major research priority for sustainable management of landscapes, ecosystems and resources. But the lack of multi-decadal records represents an important gap in information that hinders the development of the research agenda. Without improved information on the long-term and complex interactions between causal factors and responses, it will be difficult to answer key questions about trends, rates of change, tipping points, safe operating spaces and pre-impact conditions. Where available long-term monitored records are too short or lacking, palaeoenvironmental sciences may provide continuous multi-decadal records for an array of ecosystem states, processes and services. Combining these records with conventional sources of historical information from instrumental monitoring records, official statistics and enumerations, remote sensing, archival documents, cartography and archaeology produces an evolutionary framework for reconstructing integrated regional histories. We demonstrate the integrated approach with published case studies from Australia, China, Europe and North America.
Supplementary Data 6 from SLFN5 Regulates LAT1-Mediated mTOR Activation in Castration-Resistant Prostate Cancer (2023)

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Experimental Comparison of Gasoline Compression Ignition and Diesel Combustion in a Medium-Duty Opposed-Piston Engine (2019)

The Achates Power Inc. (API) opposed-piston (OP) engine architecture provides fundamental advantages that increase thermal efficiency over current poppet valve 4 stroke engines. In this paper, the combustion performance of diesel and gasoline compression ignition (GCI) combustion in a medium-duty, OP engine are shown. By using GCI, NOx and/or soot reductions can be seen compared with diesel combustion at similar or increased thermal efficiencies. The results also show that high combustion efficiency can be achieved with GCI combustion with acceptable noise and stability over the same load range as diesel combustion in an OP engine.
A water passively Q-switched Cr:Yb:Ho:YSGG laser (1998)

The potential of many application in laser medicine has inspired extensive studies in recent years related to development of 3 pm solid state lasers, based on Er 3+ -doped crystals (YAG, YSGG, YLF, YAlO 3 , CaF 2 ) and Ho-doped crystals. New Cr,Yb,Ho: YSGG crystal is very suitable active medium for solid-state laser, it combines a high lasing efficiency with high gain coefficient, and it makes possible to tune continuously the output radiation wavelength in the range 2.84 - 3.05 µm. The Er 3+ and Ho 3+ crystal have the essential different of upper laser level population mechanisms.
FTS2‐01‐02: The Canadian Consortium on Neurodegeneration in AGING (CCNA) (2016)

The decision of the Canadian Institutes for Health Research (CIHR) in 2014 to establish a Canadian Consortium on Neurodegeneration in Aging (CCNA) represents a timely response to the urgent health problem of dementia, and represents Canada’s effort to play a leading role internationally in this effort. We assessed the structure and unique approaches to a national research program developed in Canada within the CCNA. Review of the structure of the CCNA to date using published reports and interviews with the executive. The CCNA includes 380 Canadian scientists, grouped into 20 comprehensive research teams (spanning basic science to clinical and health services research), and supported by eight new national platforms. A novel clinical research infrastructure has been created in Canada. Our Teams are national, rather than local or regional, and promote the active engagement of junior researchers, building the next generation of dementia researchers. A national cohort of 1600 highly ascertained individuals with various neurodegenerative diseases (NDD) across Canada has been developed, focussing not only on “Alzheimer Disease” and “Mild Cognitive Impairment”, but also on Vascular Cognitive Impairment, Mixed Dementia, Frontotemporal Dementia, and Parkinsons dementia. The emphasis on more common “Mixed Dementias” is fairly unique internationally. Enrolling different NDD will allow us to study common mechanisms of neurodegeneration and comorbidities. The approach of this consortium will also focus on the unique needs of rural and indigenous communities. A cross-cutting Women and Gender program will ensure that appropriate emphasis is played on sex and gender factors in all the research projects. We will attend to transfer of knowledge gained by maintaining websites and communication systems. Finally we will establish a Program to address the ethical, legal and social issues pertaining to research on dementia. The CCNA is attempting to establish a prototype for a national research initiative on dementia which leverages national areas of excellence, catalyzes new discoveries, and provides a unique viewpoint on dementia research issues.
Advances in Machine Technology (2018)

Continuous renal replacement therapy (CRRT) machines have evolved into devices specifically designed for critically ill over the past 40 years. In this chapter, a brief history of this evolution is first provided, with emphasis on the manner in which changes have been made to address the specific needs of the critically ill patient with acute kidney injury. Subsequently, specific examples of technology developments for CRRT machines are discussed, including the user interface, pumps, pressure monitoring, safety features, and anticoagulation capabilities.