gebhart/patrepeval huggingface dataset:
Multiple luminescence spectra from continuous wave excitation of room temperature gas-phase nickel tetracarbonyl (1987)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMultiple luminescence spectra from continuous wave excitation of room temperature gas-phase nickel tetracarbonylD. M. Preston and Jeffrey I. ZinkCite this: J. Phys. Chem. 1987, 91, 19, 5003–5005Publication Date (Print):September 10, 1987Publication History Published online1 May 2002Published inissue 10 September 1987https://pubs.acs.org/doi/10.1021/j100303a022https://doi.org/10.1021/j100303a022research-articleACS PublicationsRequest reuse permissionsArticle Views33Altmetric-Citations9LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Chrysene‐Bridged Porphyrin Tweezers: Chiral Receptors for Fullerenes (2019)

Bis(bicyclic) molecules dimethanochrysene and diethanochrysene were prepared by Diels-Alder reaction of the naphthodiyne equivalent with cyclopentadiene and 1,3-cyclohexadiene, respectively. Reaction of dimethanochrysene and 7,9-diphenyl-8H-cyclopent[a]acenaphthylen-8-one resulted in the generation of a fluorescent hydrocarbon in unexpected multistep pericyclic reactions. Syn-oriented diethanochrysene-connected bisporphyrin tweezers was prepared from the reaction of chrysene-bridged syn-dipyrrole with tripyrranedicarbaldehyde. The structure of the receptor and its 1 : 1 complex with C<sub>60</sub> or C<sub>70</sub> was determined by X-ray diffraction analysis. The dihedral angles of the bicyclo[2.2.2]octadiene moieties were narrowed by complexation of the receptor with the fullerenes. The binding affinities of the tweezers with C<sub>60</sub> and C<sub>70</sub> were calculated to be 2.7(4)×10<sup>4</sup> and 8.01(7)×10<sup>4</sup> M<sup>-1</sup> , respectively by UV-vis and fluorescence spectroscopy.
Topological Photoaffinity Labeling of the Rabbit Ileal Na+/Bile‐Salt‐Cotransport System (1997)

For the investigation of the topology of the rabbit ileal Na+/bile-salt-cotransport system, composed of a 93-kDa integral membrane protein and a peripheral 14-kDa bile-acid-binding protein (ILBP), we have synthesized photolabile dimeric bile-salt-transport inhibitors (photoblockers), G1-X-G2, where two bile acid moieties (G1 and G2) are tethered together via a spacer, X, and where one of the two bile acid moieties carries a photoactivatable group. These photoblockers specifically interact with the ileal Na+/bile-salt-cotransport system as demonstrated by a concentration-dependent inhibition of [3H]cholyltaurine uptake by rabbit ileal brush-border membrane vesicles and by inhibition of photolabeling of the 93-kDa and 14-kDa bile-salt-binding proteins by 7,7-azo and 3,3-azo derivatives of cholyltaurine. Ileal bile-salt uptake was specifically inhibited by the photoblockers, which were not taken up themselves by the small intestine as demonstrated by in vivo ileal perfusion. Dependent on the photoblocker used several polypeptides in the molecular-mass range of 14-130 kDa were labeled. The cytoplasmically attached 14-kDa ILBP was significantly labeled only by inhibitors that are photoactivatable in bile acid moiety G1, suggesting that during binding and translocation of a bile-salt molecule by the ileal bile-salt-transport system the steroid nucleus gets access to the cytoplasmic site of the ileal brush-border membrane first. Photoaffinity labeling in the frozen state with the transportable 3,3-azo and 7,7-azo derivatives of cholyltaurine revealed a time-dependent increase in the extent of labeling of the 14-kDa and 93-kDa proteins, suggesting a labeling of these proteins from the cytoplasmic site of the ileal brush-border membrane. By photoaffinity labeling in the frozen state with the various photoblockers time-dependent changes in the extent of photoaffinity labeling of bile-salt-binding proteins were observed, demonstrating the possibility of topological analysis of the rabbit ileal Na+/bile-salt-cotransport system.
Experimental Characterization of the Vertical and Lateral Heat Transfer in 3D-SIC Packages (2015)

In this paper, we present the experimental characterization of 3D packages using a dedicated stackable test chip. An advanced CMOS test chip with programmable power distribution has been designed, fabricated, stacked and packaged in molded and bare die 3D packages. The packages have been experimentally characterized in test sockets with and without cooling, and soldered to the PCB. Using uniform and localized hot spot power distribution, the thermal self-heating and thermal coupling resistance and the lateral spreading in the 3D packages have been studied. Furthermore, the measurements have been used to characterize the thermal properties of the epoxy mold compound and the die-die interface and to calibrate a thermal model for the calculation of equivalent properties of underfilled μbump arrays. This model has been applied to study the trade-off between the stand-off height reduction and the underfill thermal conductivity increase in order to reduce the inter die thermal resistance.
Electrocatalytic Semihydrogenation of Alkynes with [Ni(bpy)3]2+ (2022)

Electrifying the production of base and fine chemicals calls for the development of electrocatalytic methodologies for these transformations. We show here that the semihydrogenation of alkynes, an important transformation in organic synthesis, is electrocatalyzed at room temperature by a simple complex of earth-abundant nickel, [Ni(bpy)<sub>3</sub>]<sup>2+</sup>. The approach operates under mild conditions and is selective toward the semihydrogenated olefins with good to very good <i>Z</i> isomer stereoselectivity. (Spectro)electrochemistry supports that the electrocatalytic cycle is initiated in an atypical manner with a nickelacyclopropene complex, which upon further protonation is converted into a putative cationic Ni(II)-vinyl intermediate that produces the olefin after electron-proton uptake. This work establishes a proof of concept for homogeneous electrocatalysis applied to alkyne semihydrogenation, with opportunities to improve the yields and stereoselectivity.
Fas Ligand Deficiency Impairs Tumor Immunity by Promoting an Accumulation of Monocytic Myeloid-Derived Suppressor Cells (2015)

The Fas receptor ligand FasL regulates immune cell levels by inducing apoptosis of Fas receptor-positive cells. Here, we studied the impact of host FasL on tumor development in mice. Genetically targeting FasL in naïve mice increased myeloid cell populations, but, in marked contrast, it reduced the levels of myeloid-derived suppressor cells (MDSC) in mice bearing Lewis lung carcinoma tumors. Analysis of the MDSC subset distribution revealed that FasL deficiency skewed cell populations toward the M-MDSC subset, which displays a highly immunosuppressive activity. Furthermore, tumor-bearing mice that were FasL-deficient displayed an enhanced proportion of tumor-associated macrophages and regulatory T cells. Overall, the immunosuppressive environment produced by FasL targeting correlated with reduced survival of tumor-bearing mice. These results disclose a new role for FasL in modulating immunosuppressive cells.
miR-181b as a therapeutic agent for chronic lymphocytic leukemia in the Eμ-TCL1 mouse model (2015)

The involvement of microRNAs (miRNAs) in chronic lymphocytic leukemia (CLL) pathogenesis suggests the possibility of anti-CLL therapeutic approaches based on miRNAs. Here, we used the Eµ-TCL1 transgenic mouse model, which reproduces leukemia with a similar course and distinct immunophenotype as human B-CLL, to test miR-181b as a therapeutic agent.In vitro enforced expression of miR-181b mimics induced significant apoptotic effects in human B-cell lines (RAJI, EHEB), as well as in mouse Eµ-TCL1 leukemic splenocytes. Molecular analyses revealed that miR-181b not only affected the expression of TCL1, Bcl2 and Mcl1 anti-apoptotic proteins, but also reduced the levels of Akt and phospho-Erk1/2. Notably, a siRNA anti-TCL1 could similarly down-modulate TCL1, but exhibited a reduced or absent activity in other relevant proteins, as well as a reduced effect on cell apoptosis and viability. In vivo studies demonstrated the capability of miR-181b to reduce leukemic cell expansion and to increase survival of treated mice.These data indicate that miR-181b exerts a broad range of actions, affecting proliferative, survival and apoptotic pathways, both in mice and human cells, and can potentially be used to reduce expansion of B-CLL leukemic cells.
A Line in the Sand (2018)

The popular approaches to recommendation and ad-hoc retrieval tasks are largely distinct in the literature. In this work, we argue that many recommendation problems can also be cast as ad-hoc retrieval tasks. To demonstrate this, we build a solution for the RecSys 2018 Spotify challenge by combining standard ad-hoc retrieval models and using popular retrieval tools sets. We draw a parallel between the playlist continuation task and the task of finding good expansion terms for queries in ad-hoc retrieval, and show that standard pseudo-relevance feedback can be effective as a collaborative filtering approach. We also use ad-hoc retrieval for content-based recommendation by treating the input playlist title as a query and associating all candidate tracks with meta-descriptions extracted from the background data. The recommendations from these two approaches are further supplemented by a nearest neighbor search based on track embeddings learned by a popular neural model. Our final ranked list of recommendations is produced by a learning to rank model. Our proposed solution using ad-hoc retrieval models achieved a competitive performance on the music recommendation task at RecSys 2018 challenge---finishing at rank 7 out of 112 participating teams and at rank 5 out of 31 teams for the main and the creative tracks, respectively.
Effect of combining UV‐C irradiation and vacuum sealing on the shelf life of fresh strawberries and tomatoes (2023)

This research presents the effect of combining UV-C irradiation and vacuum sealing on the shelf life of strawberries and quartered tomatoes and compares it with the effect of the sole use of UV-C irradiation or vacuum sealing. A constant UV-C dose of 360 J/m<sup>2</sup> was used for the samples' irradiation, and all the vacuum-sealed samples were stored at a reduced pressure of 40 kPa. Organoleptic analysis, microbial population quantification of yeast and mold, Pseudomonas sp., weight loss, and pH measurements were obtained to identify the spoilage occurrence, monitor the samples' quality, and quantify the shelf life. Sensory evaluation was conducted by 12 consumer panelists to evaluate the aroma, taste, color, texture, and the overall acceptance of the samples. The results revealed that the combination of UV-C irradiation and vacuum sealing prolongs the shelf life of perishables more than the sole use of UV-C irradiation or vacuum sealing. The achieved shelf-life increase using this combination was 124.41% and 54.41% for strawberries and quartered tomatoes, respectively, while acceptable sensory characteristics were maintained throughout the storage period. Hence, this food preservation method can be further improved and integrated in the daily life of modern consumers and the operations of fresh produce retailers, as it could effectively reduce the spoilage rates of fresh produce and help achieve the UN SDG 12.3, which aims to reduce food loss and waste by 50% by 2030 at the consumer and retail levels. PRACTICAL APPLICATION: The system can be further developed and introduced to the market as a kitchen appliance for households or as a predistribution step for fresh produce distribution centers. The shelf-life extension capability of this system, which does not involve any use of chemical substances, would make it an attractive solution for households and food retailers.
Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects (2020)

Accurate ranking of compounds with regards to their binding affinity to a protein using computational methods is of great interest to pharmaceutical research. Physics-based free energy calculations are regarded as the most rigorous way to estimate binding affinity. In recent years, many retrospective studies carried out both in academia and industry have demonstrated its potential. Here, we present the results of large-scale <i>prospective</i> application of the FEP+ method in active drug discovery projects in an industry setting at Merck KGaA, Darmstadt, Germany. We compare these prospective data to results obtained on a new diverse, public benchmark of eight pharmaceutically relevant targets. Our results offer insights into the challenges faced when using free energy calculations in real-life drug discovery projects and identify limitations that could be tackled by future method development. The new public data set we provide to the community can support further method development and comparative benchmarking of free energy calculations.
Non-Gated Laser Induced Breakdown Spectroscopy Provides a Powerful Segmentation Tool on Concomitant Treatment of Characteristic and Continuum Emission (2014)

We demonstrate the application of non-gated laser induced breakdown spectroscopy (LIBS) for characterization and classification of organic materials with similar chemical composition. While use of such a system introduces substantive continuum background in the spectral dataset, we show that appropriate treatment of the continuum and characteristic emission results in accurate discrimination of pharmaceutical formulations of similar stoichiometry. Specifically, our results suggest that near-perfect classification can be obtained by employing suitable multivariate analysis on the acquired spectra, without prior removal of the continuum background. Indeed, we conjecture that pre-processing in the form of background removal may introduce spurious features in the signal. Our findings in this report significantly advance the prior results in time-integrated LIBS application and suggest the possibility of a portable, non-gated LIBS system as a process analytical tool, given its simple instrumentation needs, real-time capability and lack of sample preparation requirements.
Structural Characterization of the Ribosome Maturation Protein, RimM (2007)

The RimM protein has been implicated in the maturation of the 30S ribosomal subunit. It binds to ribosomal protein S19, located in the head domain of the 30S subunit. Multiple sequence alignments predicted that RimM possesses two domains in its N- and C-terminal regions. In the present study, we have produced Thermus thermophilus RimM in both the full-length form (162 residues) and its N-terminal fragment, spanning residues 1 to 85, as soluble proteins in Escherichia coli and have performed structural analyses by nuclear magnetic resonance spectroscopy. Residues 1 to 80 of the RimM protein fold into a single structural domain adopting a six-stranded beta-barrel fold. On the other hand, the C-terminal region of RimM (residues 81 to 162) is partly folded in solution. Analyses of 1H-15N heteronuclear single quantum correlation spectra revealed that a wide range of residues in the C-terminal region, as well as the residues in the vicinity of a hydrophobic patch in the N-terminal domain, were dramatically affected upon complex formation with ribosomal protein S19.
A Road Map for 21st Century Genetic Restoration: Gene Pool Enrichment of the Black-Footed Ferret (2015)

Interspecies somatic cell nuclear transfer (iSCNT) could benefit recovery programs of critically endangered species but must be weighed with the risks of failure. To weigh the risks and benefits, a decision-making process that evaluates progress is needed. Experiments that evaluate the efficiency and efficacy of blastocyst, fetal, and post-parturition development are necessary to determine the success or failure or species-specific iSCNT programs. Here, we use the black-footed ferret (Mustela nigripes) as a case study for evaluating this emerging biomedical technology as a tool for genetic restoration. The black-footed ferret has depleted genetic variation yet genome resource banks contain genetic material of individuals not currently represented in the extant lineage. Thus, genetic restoration of the species is in theory possible and could help reduce the persistent erosion of genetic diversity from drift. Extensive genetic, genomic, and reproductive science tools have previously been developed in black-footed ferrets and would aid in the process of developing an iSCNT protocol for this species. Nonetheless, developing reproductive cloning will require years of experiments and a coordinated effort among recovery partners. The information gained from a well-planned research effort with the goal of genetic restoration via reproductive cloning could establish a 21st century model for evaluating and implementing conservation breeding that would be applicable to other genetically impoverished species.
Trial watch (2013)

The foundation of modern vaccinology dates back to the 1790s, when the English physician Edward Jenner uncovered the tremendous medical potential of prophylactic vaccination. Jenner's work ignited a wave of nationwide vaccination campaigns abating the incidence of multiple life-threatening infectious diseases and culminating with the eradication of natural smallpox virus, which was definitively certified by the WHO in 1980. The possibility of using vaccines against cancer was first proposed at the end of the 19th century by Paul Ehrlich and William Coley. However, it was not until the 1990s that such a hypothesis began to be intensively investigated, following the realization that the immune system is not completely unresponsive to tumors and that neoplastic cells express immunogenic tumor-associated antigens (TAAs). Nowadays, anticancer vaccines are rapidly moving from the bench to the bedside, and a few prophylactic and therapeutic preparations have already been approved by FDA for use in humans. In this setting, one interesting approach is constituted by DNA vaccines, i.e., TAA-encoding circularized DNA constructs, often of bacterial origin, that are delivered to patients as such or by means of specific vectors, including (but not limited to) liposomal preparations, nanoparticles, bacteria and viruses. The administration of DNA vaccines is most often performed via the intramuscular or subcutaneous route and is expected to cause (1) the endogenous synthesis of the TAA by myocytes and/or resident antigen-presenting cells; (2) the presentation of TAA-derived peptides on the cell surface, in association with MHC class I molecules; and (3) the activation of potentially therapeutic tumor-specific immune responses. In this Trial Watch, we will summarize the results of recent clinical trials that have evaluated/are evaluating DNA vaccines as therapeutic interventions against cancer.
Epoxide reduction with hydrazine on graphene: A first principles study (2009)

Mechanisms for epoxide reduction with hydrazine on a single-layer graphene sheet are examined using quantum mechanical calculations within the framework of gradient-corrected spin-polarized density-functional theory. We find that the reduction reaction is mainly governed by epoxide ring opening which is initiated by H transfer from hydrazine or its derivatives. In addition, our calculations suggest that the epoxide reduction by hydrazine may predominantly follow a direct Eley-Rideal mechanism rather than a Langmuir-Hinshelwood mechanism. We also discuss the generation of various hydrazine derivatives during the reduction of graphene oxide with hydrazine and their potential contribution to lowering the barrier height of epoxide ring opening.
Table S4 from <i>Ex Vivo</i> Profiling of PD-1 Blockade Using Organotypic Tumor Spheroids (2023)

&lt;p&gt;TCGA Source Data&lt;/p&gt;
Caenorhabditis elegansUNC-103 ERG-Like Potassium Channel Regulates Contractile Behaviors of Sex Muscles in Males before and during Mating (2003)

During mating behavior the Caenorhabditis elegans male must regulate periodic and prolonged protractor muscle contractions to insert his copulatory spicules into his mate. The protractors undergo periodic contractions to allow the spicules to reattempt insertion if a previous thrust failed to breach the vulva. When the spicule tips penetrate the vulva, the protractors undergo prolonged contraction to keep the spicules inside the hermaphrodite until sperm transfer is complete. To understand how these contractions are regulated, we isolated EMS-induced mutations that cause males to execute prolonged contraction inappropriately. Loss-of-function mutations in the unc-103 ERG-like K(+) channel gene cause the protractor muscles to contract in the absence of mating stimulation. unc-103-induced spicule protraction can be suppressed by killing the SPC motor neurons and the anal depressor muscle: cells that directly contact the protractors. Also, reduction in acetylcholine suppresses unc-103-induced protraction, suggesting that UNC-103 keeps cholinergic neurons from stimulating the protractors before mating behavior. UNC-103 also regulates the timing of spicule protraction during mating behavior. unc-103 males that do not display mating-independent spicule protraction show abnormal spicule insertion behavior during sex. In contrast to wild-type males, unc-103 mutants execute prolonged contractions spontaneously within sequences of periodic protractor contractions. The premature prolonged contractions cause the spicules to extend from the male tail before the spicule tips penetrate the vulva. These observations demonstrate that unc-103 controls various aspects of spicule function.
A surprising switch in absolute configuration of anti-inflammatory macrolactones (2016)

Oxacyclododecindione-type macrolactones exhibit highly potent anti-inflammatory activities even at nanomolar concentration. After the determination of the relative configuration of the stereocenters at C14 and C15 by total synthesis of 4-dechloro-14-deoxyoxacyclododecindione and 14-deoxyoxacyclododecindione, the absolute configuration has now been assigned by X-ray crystallography. Surprisingly, the absolute configuration is (14S,15R) which differs for C15 from that of the well-known derivatives of (S)-curvularin. The biological activities of both enantiomers of 14-deoxyoxacyclododecindione, obtained by racemic synthesis and optical resolution, were investigated and the ring conformation of the natural product was compared to that of (S)-curvularin and (R)-dehydrocurvularin.