gebhart/patrepeval huggingface dataset:
Aromatic Monomers by in Situ Conversion of Reactive Intermediates in the Acid-Catalyzed Depolymerization of Lignin (2015)

Conversion of lignin into well-defined aromatic chemicals is a highly attractive goal but is often hampered by recondensation of the formed fragments, especially in acidolysis. Here, we describe new strategies that markedly suppress such undesired pathways to result in diverse aromatic compounds previously not systematically targeted from lignin. Model studies established that a catalytic amount of triflic acid is very effective in cleaving the β-O-4 linkage, most abundant in lignin. An aldehyde product was identified as the main cause of side reactions under cleavage conditions. Capturing this unstable compound by reaction with diols and by in situ catalytic hydrogenation or decarbonylation lead to three distinct groups of aromatic compounds in high yields acetals, ethanol and ethyl aromatics, and methyl aromatics. Notably, the same product groups were obtained when these approaches were successfully extended to lignin. In addition, the formation of higher molecular weight side products was markedly suppressed, indicating that the aldehyde intermediates play a significant role in these processes. The described strategy has the potential to be generally applicable for the production of interesting aromatic compounds from lignin.
Long Term Storage of the Solar Arrays for the Defense Meteorological Satellite Program (DMSP) 5D3 Spacecraft (2006)

The 5D-3 spacecraft will operate in a circular sun synchronous orbit with an inclination of 98.7deg at an altitude of 458 nautical miles. The build of five 5D-3 spacecraft was completed in 1997. The first 5D-3 satellite designated F-16 was launched on October 18, 2003 after six years of storage. The solar array includes ten flat structurally identical solar cell panels. The ten panels are assembled into two five packs that are attached to the solar array boom. Thus the Solar Array for the DMSP 5D-3 Spacecraft is a single axis tracking system. The single axis of tracking is accomplished by rotating the solar array around the boom once per orbit. The rotation of the solar array is such that the solar array is essentially motionless in inertial space. The phasing of the solar array normally is such that the plane of the array neglecting the cant angle is normal to the sun. However, the array can be oriented at an offset angle with a ground command. This feature has been used in the past to allow the solar array to provide shading of the batteries on Flight F-16. This was desired at low sun angles where the vehicle is in full sun
Reduced synaptic vesicle protein degradation at lysosomes curbs TBC1D24/sky-induced neurodegeneration (2014)

Synaptic demise and accumulation of dysfunctional proteins are thought of as common features in neurodegeneration. However, the mechanisms by which synaptic proteins turn over remain elusive. In this paper, we study Drosophila melanogaster lacking active TBC1D24/Skywalker (Sky), a protein that in humans causes severe neurodegeneration, epilepsy, and DOOR (deafness, onychdystrophy, osteodystrophy, and mental retardation) syndrome, and identify endosome-to-lysosome trafficking as a mechanism for degradation of synaptic vesicle-associated proteins. In fly sky mutants, synaptic vesicles traveled excessively to endosomes. Using chimeric fluorescent timers, we show that synaptic vesicle-associated proteins were younger on average, suggesting that older proteins are more efficiently degraded. Using a genetic screen, we find that reducing endosomal-to-lysosomal trafficking, controlled by the homotypic fusion and vacuole protein sorting (HOPS) complex, rescued the neurotransmission and neurodegeneration defects in sky mutants. Consistently, synaptic vesicle proteins were older in HOPS complex mutants, and these mutants also showed reduced neurotransmission. Our findings define a mechanism in which synaptic transmission is facilitated by efficient protein turnover at lysosomes and identify a potential strategy to suppress defects arising from TBC1D24 mutations in humans.
Hamiltonian Neural Networks (2019)

Even though neural networks enjoy widespread use, they still struggle to learn the basic laws of physics. How might we endow them with better inductive biases? In this paper, we draw inspiration from Hamiltonian mechanics to train models that learn and respect exact conservation laws in an unsupervised manner. We evaluate our models on problems where conservation of energy is important, including the two-body problem and pixel observations of a pendulum. Our model trains faster and generalizes better than a regular neural network. An interesting side effect is that our model is perfectly reversible in time.
LiF/CsI:Tl Scintillator for High-Resolution Neutron Imaging (2019)

We have developed a novel scintillator for neutron imaging by combining enriched <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sup> LiF with the well-known CsI:Tl scintillator screens. The CsI:Tl scintillator is attractive for imaging applications due to its high light yield (60 000 photons/MeV) and its columnar form that provides a high spatial resolution by collimating the scintillation light to the detector. To make the scintillator sensitive to neutrons, the powdered <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sup> LiF (95% enriched) was applied to the surface of the columnar CsI:Tl screen. Further studies to optimize performance are underway, varying the thickness of both layers. These screens can be produced with excellent uniformity over large areas. The samples were tested by coupling to charge-coupled device (CCD) cameras at the high-flux isotope reactor (HFIR) CG-1D neutron imaging beamline at the Oak Ridge National Laboratory (ORNL). Excellent quality images were acquired with an observed spatial resolution of 7 lp/mm. When coupled to a photomultiplier tube (PMT), a gamma equivalent energy (GEE) of 2.1 MeV was obtained, indicating a light signal of ~100 000 photons/neutron. In addition, the neutron and gamma signals were well-separated by pulse shape discrimination (PSD). The details of the radiographic results, including tomographic imaging, are presented here.
Optimal Rectilinear Steiner Tree Routing in the Presence of Obstacles (supercedes CS-92-39, CS-93-15, and CS-93-19) (1994)

This paper presents a new model for VLSI routing in the presence of obstacles, that transforms any routing instance from a geometric problem into a graph problem. It is the first model that allows computation of optimal obstacle-avoiding rectilinear Steiner trees in time corresponding to the instance size (the number of terminals and obstacle border segments) rather than the size of the routing area. For the most common multi-terminal critical nets---those with three or four terminals---we observe that optimal trees can be computed as efficiently as good heuristic trees, and present algorithms that do so. For nets with five or more terminals, we present algorithms that heuristically compute obstacle-avoiding Steiner trees. Analysis and experimental results demonstrate that the model and algorithms work well in both theory and practice. Also presented are several theoretical results: a derivation of the Steiner ratio for obstacle-avoiding rectilinear Steiner trees, and complexity results for two special cases of the problem.
ChemInform Abstract: Total Synthesis of Pumiliotoxins 209F and 251D via Late‐Stage, Nickel‐Catalyzed Epoxide—Alkyne Reductive Cyclization. (2008)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 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.
Investigation of LMFBR prototype 7A heaters and the metallurgy of the platinum-8 weight percent tungsten alloy (1976)

A Liquid Metal Fast Breeder Reactor 7A prototype heater failure was analyzed. The failure was due to melting of the platinum-8 weight percent tungsten alloy (Pt-8 W) alloy winding caused by a loss of contact with the inside boron nitride insulation. An attempt to simulate a failure revealed that elemental boron forms a low-melting mixture with Pt-8 W, but a means by which boron might be present in an actual heater was not determined. A time/temperature/grain size study of various Pt-8 W alloy samples resulted in behavior which would be expected from a single-phase, solid-solution alloy. The results of the study were useful in estimating the temperatures reached at various locations along the length of two failed 7A prototype heaters.
Fully Biobased Oligophenolic Nanoparticle Prepared by Horseradish Peroxidase-catalyzed Polymerization (2016)

Fully biobased nanoparticles harnessed from the lignification of wood are introduced in this paper. A phenolic oligomer is produced by the horseradish peroxidase-catalyzed polymerization of ferulic...
PERCUTANEOUS RADIO FREQUENCY ABLATION FOR HEMATURIA (2001)

Percutaneous image guided techniques have recently been applied to the management of small renal tumors.Persistent hematuria despite embolization of a 7 cm.renal cell carcinoma was successfully treated with percutaneous radio frequency ablation in a patient with a solitary kidney.
Current Research on Opioid Receptor Function (2012)

The use of opioid analgesics has a long history in clinical settings, although the comprehensive action of opioid receptors is still less understood. Nonetheless, recent studies have generated fresh insights into opioid receptor-mediated functions and their underlying mechanisms. Three major opioid receptors (μ-opioid receptor, MOR; δ-opioid receptor, DOR; and κ-opioid receptor, KOR) have been cloned in many species. Each opioid receptor is functionally sub-classified into several pharmacological subtypes, although, specific gene corresponding each of these receptor subtypes is still unidentified as only a single gene has been isolated for each opioid receptor. In addition to pain modulation and addiction, opioid receptors are widely involved in various physiological and pathophysiological activities, including the regulation of membrane ionic homeostasis, cell proliferation, emotional response, epileptic seizures, immune function, feeding, obesity, respiratory and cardiovascular control as well as some neurodegenerative disorders. In some species, they play an essential role in hibernation. One of the most exciting findings of the past decade is the opioid-receptor, especially DOR, mediated neuroprotection and cardioprotection. The upregulation of DOR expression and DOR activation increase the neuronal tolerance to hypoxic/ischemic stress. The DOR signal triggers (depending on stress duration and severity) different mechanisms at multiple levels to preserve neuronal survival, including the stabilization of homeostasis and increased pro-survival signaling (e.g., PKC-ERK-Bcl 2) and antioxidative capacity. In the heart, PKC and KATP channels are involved in the opioid receptor-mediated cardioprotection. The DOR-mediated neuroprotection and cardioprotection have the potential to significantly alter the clinical pharmacology in terms of prevention and treatment of life-threatening conditions like stroke and myocardial infarction. The main purpose of this article is to review the recent work done on opioids and their receptor functions. It shall provide an informative reference for better understanding the opioid system and further elucidation of the opioid receptor function from a physiological and pharmacological point of view.
Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand (2017)

The Smoothened receptor (SMO) belongs to the Class Frizzled of the G protein-coupled receptor (GPCR) superfamily, constituting a key component of the Hedgehog signalling pathway. Here we report the crystal structure of the multi-domain human SMO, bound and stabilized by a designed tool ligand TC114, using an X-ray free-electron laser source at 2.9 Å. The structure reveals a precise arrangement of three distinct domains: a seven-transmembrane helices domain (TMD), a hinge domain (HD) and an intact extracellular cysteine-rich domain (CRD). This architecture enables allosteric interactions between the domains that are important for ligand recognition and receptor activation. By combining the structural data, molecular dynamics simulation, and hydrogen-deuterium-exchange analysis, we demonstrate that transmembrane helix VI, extracellular loop 3 and the HD play a central role in transmitting the signal employing a unique GPCR activation mechanism, distinct from other multi-domain GPCRs.
Chirality-Preserving Growth of Helical Filaments in the B4 Phase of Bent-Core Liquid Crystals (2011)

The growth of helical filaments in the B4 liquid-crystal phase was investigated in mixtures of the bent-core and calamitic mesogens NOBOW and 8CB. Freezing-point depression led to nucleation of the NOBOW B4 phase directly from the isotropic phase in the mixtures, forming large left- and right-handed chiral domains that were easily observed in the microscope. We show that these domains are composed of homochiral helical filaments formed in a nucleation and growth process that starts from a nucleus of arbitrary chirality and continues with chirality-preserving growth of the filaments. A model that accounts for the observed local homochirality and phase coherence of the branched filaments is proposed. This model will help in providing a better understanding of the nature of the B4 phase and controlling its growth and morphology for applications, such as the use of the helical nanophase as a nanoheterogeneous medium.
Amine-Catalysed Suzuki–Miyaura-Type Coupling? the Identification and Isolation of the Palladium Culprits. (2021)

A recent report in Nature Catalysis detailed the potentially paradigm-shifting organocatalysis of Suzuki cross-coupling of aryl halides with aryl boronic acids, catalysed by simple amine species. We have conducted a reinvestigation of key claims in this paper across multiple academic and industrial laboratories that shows that the observed catalytic activity cannot be due to the amine, but rather is due to tricyclohexylphosphine palladium complexes that are readily entrained during the purification of the amine&lt;b&gt;.&lt;/b&gt;
Electrophoretic deposition of iron oxide nanoparticles to achieve thick nickel/iron oxide magnetic nanocomposite films (2020)

For modern switching power supplies, current bulk magnetic materials, such as ferrites or magnetic metal alloys, cannot provide both low loss and high magnetic saturation to function with both high power density and high efficiency at high frequencies (10-100 MHz). Magnetic nanocomposites comprised of a ferrite and magnetic metal alloy provide the opportunity to achieve these desired magnetic properties, but previously investigated thin-film fabrication techniques have difficulty achieving multi-micrometer film thicknesses which are necessary to provide practical magnetic energy storage and power handling. Here, we present a versatile technique to fabricate thick magnetic nanocomposites via a two-step process, consisting of the electrophoretic deposition of an iron oxide nanoparticle phase into a mold on a substrate, followed by electro-infiltration of a nickel matrix. The deposited films are imaged via scanning electron microscopy and energy dispersive X-ray spectroscopy to identify the presence of iron and nickel, confirming the infiltration of the nickel between the iron oxide nanoparticles. A film thickness of ∼7 μm was measured via stylus profilometry. Further confirmation of successful composite formation is obtained with vibrating sample magnetometry, showing the saturation magnetization value of the composite (473 kA/m) falls between that of the iron oxide nanoparticles (280 kA/m) and the nickel matrix (555 kA/m). These results demonstrate the potential of electrophoretic deposition coupled with electro-infiltration to fabricate magnetic nanocomposite films.
The relationship among patient contemplation, early alliance, and continuation in psychotherapy. (2006)

The present study examined the relationship among contemplation stage of readiness to change, formation of an early therapeutic alliance, and psychological distress following the first session of psychotherapy. Significant correlations between the contemplation scores and the therapeutic alliance were found for patients in the contemplation stage. Although contemplation scores were not a factor in return for a second session of psychotherapy, the bond subscale of the alliance inventory did significantly contribute to whether patients returned for therapy. Patient psychological distress was not a significant factor in predicting the early alliance. Results indicate a need for further focus on contemplation with its inherent ambivalence, its relationship to alliance, and continuation in early psychotherapy. (PsycINFO Database Record (c) 2010 APA, all rights reserved).
Tris(pyrrolidin-1-yl)carbenium tri-μ-iodido-bis[triiodidobismuthate(III)] (2016)

The asymmetric unit of the title compound, 3(C 13 H 24 N 3 ) + [Bi 2 I 9 ] 3− , comprises two cations and one half of a [Bi 2 I 9 ] 3− ion. The C—N bond lengths of the CN 3 units in both cations range from 1.336 (3) to 1.364 (5) Å, indicating partial double-bond character pointing towards charge delocalization within the NCN planes. All five-membered rings adopt an envelope conformation with the C atoms as the flap. One of the pyrrolidine rings (cation I) is disordered over two alternative envelope conformations. Two sets of positions were found for two of the methylene groups with an occupancy ratio of 0.757 (10):0.243 (10). The second disordered pyrrolidine moiety (cation II) is disordered around a twofold rotation axis and exhibits two half-occupied symmetry equivalent counterparts. The two Bi III ions are coordinated by six iodide ions in a distorted octahedral manner, with the Bi–I bond lengths ranging from 2.9544 (2) to 3.2414 (2) Å. Two [BiI 6 ] 3− octahedra are fused together through face-sharing, forming a dinuclear [Bi 2 I 9 ] 3− unit. The bond lengths of bismuth to the terminal iodides [2.9544 (2)–2.9889 (2) Å] are shorter than the bridging ones [3.1450 (2)–3.2414 (2) Å].
Optimal Induction of T-Cell Responses against Hepatitis C Virus E2 by Antigen Engineering in DNA Immunization (2003)

Although DNA immunization is a safe and efficient method for inducing cellular immune responses, it generates relatively weak and slow immune responses. Here, we investigated the effect of hepatitis C virus (HCV) antigen modifications on the induction of T-cell responses in DNA immunization. It is likely that the strength of T-cell responses has an inverse relationship with the length of the insert DNA. Interestingly, a mixture of several plasmids carrying each gene induced a higher level of T-cell responses than a single plasmid expressing a long polyprotein. Moreover, the presence of a transmembrane domain in HCV E2 resulted in stronger T-cell responses against E2 protein than its absence. Taken together, our results indicate that the tailored modifications of DNA-encoded antigens are capable of optimizing the induction of T-cell responses which is required for eliminating the cells chronically infected with highly variable viruses such as HCV and human immunodeficiency virus.
Clinical metabolomics paves the way towards future healthcare strategies (2012)

Metabolomics is recognized as a powerful top-down system biological approach to understand genetic-environment-health paradigms paving new avenues to identify clinically relevant biomarkers. It is nowadays commonly used in clinical applications shedding new light on physiological regulatory processes of complex mammalian systems with regard to disease aetiology, diagnostic stratification and, potentially, mechanism of action of therapeutic solutions. A key feature of metabolomics lies in its ability to underpin the complex metabolic interactions of the host with its commensal microbial partners providing a new way to define individual and population phenotypes. This review aims at describing recent applications of metabolomics in clinical fields with insight into diseases, diagnostics/monitoring and improvement of homeostatic metabolic regulation.
European Chapter Chairs Meet at ESSCIRC 2015 [Society News] (2016)

Presents information on the SSCS European Chapter activities.
Methods for Determining the Uncertainty of Population Estimates Derived from Satellite Imagery and Limited Survey Data: A Case Study of Bo City, Sierra Leone (2014)

This study demonstrates the use of bootstrap methods to estimate the total population of urban and periurban areas using satellite imagery and limited survey data. We conducted complete household surveys in 20 neighborhoods in the city of Bo, Sierra Leone, which collectively were home to 25,954 persons living in 1,979 residential structures. For five of those twenty sections, we quantized the rooftop areas of structures extracted from satellite images. We used bootstrap statistical methods to estimate the total population of the pooled sections, including the associated uncertainty intervals, as a function of sample size. Evaluations based either on rooftop area per person or on the mean number of occupants per residence both converged on the true population size. We demonstrate with this simulation that demographic surveys of a relatively small proportion of residences can provide a foundation for accurately estimating the total population in conjunction with aerial photographs.
Broadening the set of algorithms and use-cases for analog combinatorial optimization accelerators (2021)

Recent experimental results show how classical accelerators based on analog computing can outperform quantum annealing alternatives in benchmark tasks that require dense connection matrices. In Hewlett Packard Labs, we have been studying two alternatives: integrated coherent Ising machines and mem-HNNs (based on memristive crossbar arrays). An important challenge for commercial viability is that different industrial workloads typically benefit from the availability of a variety of optimization algorithms and require a broad range of template combinatorial optimization problems. In this talk, we will discuss our recent progress in going beyond Max-Cut, and we will propose a broader range of algorithms. This flexibility in algorithm choices and template problems is an important step forward to address the wide variety of enterprise-level use-cases such as airline scheduling, supply chain optimization, real-time bandwidth management, gene sequencing, etc.
Expected and Unexpected Transformations of Manganese(III) Tris(4-nitrophenyl)corrole (2013)

The synthesis and characterization of manganese complexes of 5,10,15-tris(4-nitrophenyl) corrole in different oxidation states are described. Adoption of established protocols for the synthesis of (nitrido)manganese(V) complexes led to the expected corrole derivative as a minor product, accompanied by nitrogen atom insertion into the macrocycle. The major product was fully characterized via the combination of spectroscopy and X-ray crystallography as (nitrido)manganese(V) 6-azahemiporphycene.
Evaluation of an Anti-Tumor Necrosis Factor Therapeutic in a Mouse Model of Niemann-Pick C Liver Disease (2010)

Current therapeutic options for NPC disease are limited. Our results provide proof of principle that pharmacologically blocking the TNF-α inflammatory cascade can slightly reduce certain markers of NPC disease. Small molecule inhibitors of TNF that penetrate tissues and cross the blood-brain barrier may prove even more beneficial.