gebhart/patrepeval huggingface dataset:
Fentanyl Family at the Mu-Opioid Receptor: Uniform Assessment of Binding and Computational Analysis (2019)

Interactions of 21 fentanyl derivatives with μ-opioid receptor (μOR) were studied using experimental and theoretical methods. Their binding to μOR was assessed with radioligand competitive binding assay. A uniform set of binding affinity data contains values for two novel and one previously uncharacterized derivative. The data confirms trends known so far and thanks to their uniformity, they facilitate further comparisons. In order to provide structural hypotheses explaining the experimental affinities, the complexes of the studied derivatives with μOR were modeled and subject to molecular dynamics simulations. Five common General Features (<b>GFs</b>) of fentanyls' binding modes stemmed from these simulations. They include: <b>GF1</b>) the ionic interaction between D147 and the ligands' piperidine NH⁺ moiety; <b>GF2</b>) the N-chain orientation towards the μOR interior; <b>GF3</b>) the other pole of ligands is directed towards the receptor outlet; <b>GF4</b>) the aromatic anilide ring penetrates the subpocket formed by TM3, TM4, ECL1 and ECL2; <b>GF5</b>) the 4-axial substituent (if present) is directed towards W318. Except for the ionic interaction with D147, the majority of fentanyl-μOR contacts is hydrophobic. Interestingly, it was possible to find nonlinear relationships between the binding affinity and the volume of the N-chain and/or anilide's aromatic ring. This kind of relationships is consistent with the apolar character of interactions involved in ligand⁻receptor binding. The affinity reaches the optimum for medium size while it decreases for both large and small substituents. Additionally, a linear correlation between the volumes and the average dihedral angles of W293 and W133 was revealed by the molecular dynamics study. This seems particularly important, as the W293 residue is involved in the activation processes. Further, the Y326 (OH) and D147 (Cγ) distance found in the simulations also depends on the ligands' size. In contrast, neither RMSF measures nor D114/Y336 hydrations show significant structure-based correlations. They also do not differentiate studied fentanyl derivatives. Eventually, none of 14 popular scoring functions yielded a significant correlation between the predicted and observed affinity data (R < 0.30, <i>n</i> = 28).
A storytelling machine ? : automatic video summarization : the case of TV series (2016)

These past ten years, TV series became increasingly popular. In contrast to classicalTV series consisting of narratively self-sufficient episodes, modern TV seriesdevelop continuous plots over dozens of successive episodes. However, thenarrative continuity of modern TV series directly conflicts with the usual viewing conditions:due to modern viewing technologies, the new seasons of TV series are beingwatched over short periods of time. As a result, viewers are largely disengaged fromthe plot, both cognitively and emotionally, when about to watch new seasons. Sucha situation provides video summarization with remarkably realistic use-case scenarios,that we detail in Chapter 1. Furthermore, automatic movie summarization, longrestricted to trailer generation based on low-level features, finds with TV series a unprecedentedopportunity to address in well-defined conditions the so-called semanticgap: summarization of narrative media requires content-oriented approaches capableto bridge the gap between low-level features and human understanding. We review inChapter 2 the two main approaches adopted so far to address automatic movie summarization.Chapter 3 is dedicated to the various subtasks needed to build the intermediaryrepresentations on which our summarization framework relies: Section 3.2focuses on video segmentation, whereas the rest of Chapter 3 is dedicated to the extractionof different mid-level features, either saliency-oriented (shot size, backgroundmusic), or content-related (speakers). In Chapter 4, we make use of social network analysisas a possible way to model the plot of modern TV series: the narrative dynamicscan be properly captured by the evolution over time of the social network of interactingcharacters. Nonetheless, we have to address here the sequential nature of thenarrative when taking instantaneous views of the state of the relationships between thecharacters. We show that standard time-windowing approaches can not properly handlethis case, and we detail our own method for extracting dynamic social networksfrom narrative media. Chapter 5 is dedicated to the final generation and evaluation ofcharacter-oriented summaries, both able to reflect the plot dynamics and to emotionallyre-engage viewers into the narrative. We evaluate our framework by performing alarge-scale user study in realistic conditions.
Protection of Lithium Metal Surfaces Using Chlorosilanes (2007)

In this paper, we present a new approach for protecting metallic lithium surfaces based on a reaction between the thin native layer of lithium hydroxide present on the surface and various chlorosilane derivatives. The chemical composition of the resulting layer and the chemistry involved in layer formation were analyzed by polarization modulated infrared reflection absorption spectroscopy (PM-IRRAS), X-ray photoelectron spectroscopy (XPS), and energy dispersive X-ray analysis (EDX). Spectroscopy shows the disappearance of surface hydroxide groups and the appearance of silicon and chloride on the lithium surface. Differential scanning calorimetry (DSC) and electrochemical impedance spectroscopy (EIS) show that this surface treatment protects the lithium from certain gas-phase reactions and is ionically conductive.
Duplex Ultrasound Evaluation of Hemodialysis Access: A Detailed Protocol (2012)

A detailed protocol for the performance and interpretation of duplex ultrasound evaluation of hemodialysis access is described.
Insulator Passivation of In Ga As-GaAs Surface Quantum Wells (1998)

The electronic passivation of (100) In Ga As- GaAs surface quantum wells (QW's) using in situ deposition of an amorphous, insulating Ga O film has been investigated and compared to standard Al Ga As passivation. Nonradiative lifetimes 1.1 0.2 and 1.2 0.2 ns have been inferred from the dependence of the internal quantum efficiency on optical ex- citation density for the Ga O and Al Ga As passivated In Ga As-GaAs surface QW, respectively. Beyond identical internal quantum efficiency, the amorphous Ga O insulator passivation simplifies device processing, eludes problems arising from lattice-mismatched interfaces, and virtually eliminates band bending in electronic and optoelectronic devices based on a low dimensional system such as quantum wells, wires, and dots.
Duygu Düzenleme ve Psikiyatri Hemşireliğine Yansımaları (2021)

Bir gün boyunca pek çok duygu deneyimleyen ve bu duygulara anlam yükleyen insanoğlunun duyguları deneyimlemekten uzak bir hayat yaşaması mümkün görünmemektedir. Sevdiğimiz insanı yanımızda görememenin bir düşüncesi, anne-babamızı görmek, hatta herhangi bir nesneye dokunmak bile bir duygunun ortaya çıkmasına neden olmaktadır. En eski çağlardan günümüze kadar uzanan insanın duyguyu tanımlama ve anlamlandırma serüveni, günümüzde de devam etmektedir. Duygu, insan davranışını şekillendirerek adaptasyonu sağlayan süreçler olarak değerlendirildiğinde duyguda görülen aşırılıklar hastalıklar olarak değerlendirilmiş, bireylerin duyguları anlama, yaşama, sürdürme ve durdurmaya ilişkin ihtiyaçları kendisini duygu düzenleme kavramı altında toplamıştır. Bu kavram psikiyatri hemşirelerini sadece çalıştıkları klinikler açısından yakından ilgilendirmemektedir, aynı zamanda kendi duygularına ilişkin anlam ve düzenleme ihtiyaçlarına da bir cevap olmaktadır. Bu nedenle bu derlemenin amacı, duygu düzenlemeye kavramını duygu teorilerinden itibaren ele alarak, psikiyatri hemşireliğine yansımalarını değerlendirmektir.
Effect of electrode spacing on the density distributions of electrons, ions, and metastable and radical molecules in SiH4/NH3/N2/He capacitively coupled plasmas (2015)

Semiconductor fabrication often requires the deposition of hydrogenated silicon nitride (SiNxHy) film using SiH4/NH3/N2/He capacitively coupled plasma (CCP) discharge. As analysis of the discharge geometry is essential to understanding CCP deposition, the effect of electrode spacing on the two-dimensional distributions of electrons, ions, and metastable and radical molecules was analyzed numerically using a fluid model. The simulation shows that the spatial variations in the ionization rates near the sheath become more obvious as the electrode spacing increases. In addition, as molecule-molecule gas-phase reactions are significantly affected by the local residence time, large electrode spacings are associated with significant volumetric losses for positive ions. Consequently, an increase of the electrode spacing leads axial density profiles of ions to change from bell shaped to double humped. However, NH4+ persistently maintains a bell-shaped axial density profile regardless of the degree of electrode spacing. We set the mole fraction of NH3 to only 1% of the total flow at the inlet, but NH4+ is the most abundant positive ion at the large electrode spacings. As the gas flow can transport the radicals around the space between the electrodes, we found that radical density distribution shifts toward the grounded electrode. The shift becomes pronounced as the electrode spacing increases. Finally, to validate our model, we compared the calculated deposition rate profile with the experimental data obtained along the wafer radius. According to our numerical results, the SiNxHy deposition rate decreases by approximately 16% when the electrode spacing increases from 9 to 20 mm.
Óleo da castanha de caju: oportunidades e desafios no contexto do desenvolvimento e sustentabilidade industrial (2009)

The new millennium is marked by a growing search for renewable fuels and alternative raw materials from biomass in the petrochemicals industry. However, there are many challenges to overcome regarding technological and human resources aspects. In this scenario, cashew nut oil, which is rich in natural phenols, is considered to be very promising for the development of synthetic and functional products and as a feedstock for production of fine chemicals and a wide variety of new materials.
Electrochemical Fabrication of Niobium Silicon Alloys from Oxide Powder Mixtures (2013)

NbSi alloys were prepared by direct electrochemically reducing four mixed Nb 2 O 5 and SiO 2 powders (Nb-10Si, Nb-20Si, Nb-30Si, and Nb-37.5Si) in molten CaCl 2 electrolyte at 900°C. The samples were characterized with scanning electron microscope (SEM), X-ray diffraction (XRD), and energy-dispersive X-ray spectroscopy (EDX). No oxidized phases were remained by XRD tests. Under SEM, Nb phase was scattered in Nb 5 Si 3 phase for the samples of Nb-10Si, Nb-20Si, and Nb-30Si. For the sample of Nb-37.5Si, only Nb 5 Si 3 was obtained after electrolysis.
An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties (2021)

Accurate prediction of the sensitivity properties of high-energy materials (HEMs) and the study of their decomposition mechanisms are two major focuses within energetics research. Due to the hazards associated with the synthesis and handling of energetic materials, predictive models for HEM sensitivity are of great importance in enabling the safe and efficient development of future HEMs. Traditional predictive modeling of HEM decomposition via machine learning algorithms generally displays limited interpretability, while mechanistic studies of HEMs typically focus on small subsets of structurally analogous compounds lacking generalizability. This study aims to bridge the gap between predictive modeling and computational mechanistic analysis of HEMs, with the goal of providing chemically interpretable models for HEM sensitivity property prediction. Herein, we disclose the use of multivariate linear regression (MLR) modeling for the prediction of the decomposition temperature and impact sensitivity of HEMs. We report an explosophore-based approach to sensitivity property prediction featuring an ensemble of quantum mechanical parameters and computational workflows that enable rapid parameterization and modeling of energetic functional groups. We then employ these methods to accurately predict sensitivity properties of nitrogen-rich tetrazole and azide HEMs. These statistical MLR models are readily interpreted based on the principles of physical organic chemistry, producing structure-property relationships to guide the rational design of new HEMs. Furthermore, we extend our explosophore-based approach to predict the sensitivity properties of HEMs containing multiple, non-equivalent energetic functional groups through the identification of molecular triggers for the bulk decomposition of HEMs. Finally, we showcase the viability of our methods towards ab initio virtual screening of HEMs through predictive modeling of external test sets of tetrazole HEMs using structures and parameters generated exclusively in silico.
Estimation of the photonuclear yield of isotopes in production targets (2010)

Features of determination of the isotope yield in production of isotopes at an electron accelerator are analyzed. Based on the model developed for describing the spatial and energy characteristics of the accelerator bremsstrahlung, a method is suggested for analytical evaluation of the isotope yields under the conditions characteristic of photonuclear isotope production. The validity of the assumptions made is checked by comparison of the model with the results of computer simulation. The reactions 68Zn(γ,p)67Cu and 100Mo(γ,n)99Mo are considered as examples in the practically significant range of accelerated electron energies of 40–100 MeV, with a tungsten bremsstrahlung converter.
Comment: Adverse Spousal Testimony in Maryland and the Fourth Circuit (1981)

"When one spouse is willing to testify against the other in a criminal proceeding — whatever the motivation — their relationship is almost certainly in disrepair; there is probably little in the way of marital harmony for the privilege to preserve. In these circumstances, a rule of evidence that permits an accused to prevent adverse spousal testimony seems far more likely to frustrate justice than to foster family peace."
Highest gamma-ray flux level detected from very high redshift blazar B3 1343+451 (2011)

http://www.astronomerstelegram.org/?read=3793
Abstract 5368: Metarrestin effectively disassembles PNCs and inhibits metastasis (2015)

Abstract The perinucleolar compartment (PNC) is a nuclear body that forms specifically in highly malignant cancer cells. PNC prevalence is shown to reflect metastatic potential of cancer cells from solid tissue origins. A high-content screen was performed to identify small molecules that reduce PNC prevalence. Medicinal chemistry optimizations of confirmed hits yield metarrestin, having 95% of oral bioavailability and a PNC disassembly IC50 between 100 to 400 nM across multiple cancer cell lines. Metarrestin inhibits soft agar growth and the invasive capabilities of cancer cells in vitro. In vivo mouse xenograft metastatic studies showed that metarrestin effectively inhibits lung and/or liver metastasis of prostate cancer (PC3M), pancreatic cancer (organotypic spheroids of PANC1), and a breast cancer patient xenograft (PDX) model derived from metastatic cells isolated from a pleural effusion. Treated animals tolerate metarrestin well with no discernable impact on animal well-being including weight compared with control animals. These data supports the idea that the pharmacological disassembly of PNC produces the inhibition of malignant behavior of cancer cells both in vitro and in vivo. Cellular and molecular analyses of the mechanisms of action of metarrestin show that this compound induces significant and reversible changes in the nucleolar structure, accompanied by a selective reduction of pol I transcription. These studies suggest that PNC structural integrity directly associates with pol I function and nucleolar structure. Experiments are currently underway to identify the cellular factors and pathways by which metarrestin reduces PNCs, disrupts nucleolar structure, regulates transcriptions, and blocks malignant behaviors. Citation Format: Chen Wang, Kevin Frankowski, Teper Yaroslav, Samarjit Patnaik, Frank Schoenen, Noel Southall, Wei Sun, Steve Titus, Lesley Griner, Christopher Dextras, Jamey Sultan, Irawati Kandela, Marzena Lewandowska, Yi-Ping Wen, John Norton, Jin Sol Kang, Andrew Mazar, Wei Zhang, Jeffrey Aubé, Marc Ferrer, Udo Rudloff, Juan Jose Marugan, Sui Huang. Metarrestin effectively disassembles PNCs and inhibits metastasis. [abstract]. In: Proceedings of the 106th Annual Meeting of the American Association for Cancer Research; 2015 Apr 18-22; Philadelphia, PA. Philadelphia (PA): AACR; Cancer Res 2015;75(15 Suppl):Abstract nr 5368. doi:10.1158/1538-7445.AM2015-5368
TBSURE: An Improved Multiplex Real-Time PCR for TB Detection and Differentiation from Nontuberculous Mycobacterial Diseases in Adult Indian Population (2017)

Background: Tuberculosis (TB), an infectious disease caused by bacterium Mycobacterium tuberculosis, has
 crossed the borders of developing nations and has now emerged as disease of global emergency due to an
 alarming increase in cases of co-infection with human immunodeficiency virus (HIV). Conventional diagnostics used
 for TB diagnosis like microscopy and culture although reliable are time consuming. Rapid diagnosis of the disease is
 required for early commencement of treatment of TB patients. The diagnosis of extra pulmonary tuberculosis (EPTB)
 is more troublesome due to limited accessibility of infection sites and lack of accurate differentiation from other
 granulomatous diseases. Currently, WHO advises use of Xpert MTB/RIF assay for EPTB diagnosis, but this assay
 cannot be used in resource constrained settings prevalent in most of parts of India.
Aim: We aimed to develop a multiplex real-time PCR assay which not only detects Mycobacterium tuberculosis complex (MTBC) but also differentiates them from nontuberculous mycobacteria (NTM).
Methods: For development and validation of TBSURE, we included 3, 709 EPTB samples from adult Indian
 patients suspected for TB. TBSURE is a real time PCR diagnostic which uses three Taqman probes based on
 IS6110, MPB64 and 16S rRNA genes. The sensitivity and specificity of TBSURE was compared with the goldstandard
 culture test and XpertMTB/RIF assay for TB detection.
Results and Conclusion: TBSURE gave a sensitivity of 92% and specificity of 91% as compared to Xpert
 MTB/RIF assay, when samples from TB suspected individuals were subjected to both the tests. As compared to
 AFB culture, TBSURE gave a sensitivity of 93.1% and specificity of 96.5%. Thus, TBSURE is an in-house efficient
 and affordable diagnostic test for EPTB diagnosis.
Novel carbon nanohybrids as highly efficient magnetic resonance imaging contrast agents (2014)

Novel carbon nanohybrids based on unmodified metallofullerenes have been successfully fabricated for use as a new magnetic resonance imaging (MRI) contrast agent. The nanohybrids showed higher R 1 relaxivity and better brightening effect than Gd@C82(OH) X , in T 1-weighted MR images in vivo. This is a result of the proton relaxivity from the original gadofullerenes, which retained a perfect carbon cage structure and so might completely avoid the release of Gd3+ ions. A “secondary spin-electron transfer” relaxation mechanism was proposed to explain how the encaged Gd3+ ions of carbon nanohybrids interact with the surrounding water molecules. This approach opens new opportunities for developing highly efficient and low toxicity MRI contrast agents.
Modification of 1-Substituents in the 2-Azabicyclo[2.1.1]hexane Ring System; Approaches to Potential Nicotinic Acetylcholine Receptor Ligands from 2,4-Methanoproline Derivatives (2003)

Successful nucleophilic substitution at a methylene attached to the bridgehead (1-) position of the 2-azabicyclo[2.1.1]hexane ring system opens the way to construction of novel derivatives having a wider range of functional groups attached to the 1-position via a methylene "spacer" (including the beta-amino acid homologue of 2,4-methanoproline) and provides access to epibatidine analogues containing heterocyclic substituents and also to further homologation at the 1-position. Displacements with loss of a nucleofuge (e.g., loss of mesylate anion from the 1-mesyloxymethyl derivative) require thermal activation but proceed without the rearrangement initially anticipated in such a strained bicyclic ring system. A novel tricyclic carbamate intermediate 17 has been isolated; nucleophilic attack on 17 leads directly to the isolation of N-deprotected substitution products (with concomitant decarboxylation).
Development of a Large SNP Genotyping Array and Generation of High-Density Genetic Maps in Tomato (2012)

The concurrent development of high-throughput genotyping platforms and next generation sequencing (NGS) has increased the number and density of genetic markers, the efficiency of constructing detailed linkage maps, and our ability to overlay recombination and physical maps of the genome. We developed an array for tomato with 8,784 Single Nucleotide Polymorphisms (SNPs) mainly discovered based on NGS-derived transcriptome sequences. Of the SNPs, 7,720 (88%) passed manufacturing quality control and could be scored in tomato germplasm. The array was used to generate high-density linkage maps for three interspecific F(2) populations: EXPEN 2000 (Solanum lycopersicum LA0925 x S. pennellii LA0716, 79 individuals), EXPEN 2012 (S. lycopersicum Moneymaker x S. pennellii LA0716, 160 individuals), and EXPIM 2012 (S. lycopersicum Moneymaker x S. pimpinellifolium LA0121, 183 individuals). The EXPEN 2000-SNP and EXPEN 2012 maps consisted of 3,503 and 3,687 markers representing 1,076 and 1,229 unique map positions (genetic bins), respectively. The EXPEN 2000-SNP map had an average marker bin interval of 1.6 cM, while the EXPEN 2012 map had an average bin interval of 0.9 cM. The EXPIM 2012 map was constructed with 4,491 markers (1,358 bins) and an average bin interval of 0.8 cM. All three linkage maps revealed an uneven distribution of markers across the genome. The dense EXPEN 2012 and EXPIM 2012 maps showed high levels of colinearity across all 12 chromosomes, and also revealed evidence of small inversions between LA0716 and LA0121. Physical positions of 7,666 SNPs were identified relative to the tomato genome sequence. The genetic and physical positions were mostly consistent. Exceptions were observed for chromosomes 3, 10 and 12. Comparing genetic positions relative to physical positions revealed that genomic regions with high recombination rates were consistent with the known distribution of euchromatin across the 12 chromosomes, while very low recombination rates were observed in the heterochromatic regions.