jimnoneill/paper-to-field-training huggingface dataset:
Computer Simulations of Mesogenic Molecules Using Realistic Atom-Atom Potentials

Field: Chemistry (Physical Sciences)

Abstract Molecular dynamics simulations are reported for an atom-based model of the mesogen truns-4-(trans-4-n-pentylcyclohexyl)cyclohexylcarbonitrile (CCHS). Atom-atom potential functions take account of intermolecular contributions to the potential energy and internal molecular structure is modelled by a standard empirical force field. The calculations are carried out in the isothermal-isobaric ensemble at a range of temperatures, and the results provide predictions for phase behaviour and orientational ordering which are in good agreement with experiment. Time-averaged molecular properties are calculated from the simulation data. We discuss the possible uses of this technique in the study of liquid crystalline systems and in the prediction of the phase behaviour of real molecules.
How Algorithmic Direction Affects Work Autonomy Within Varying Control Configurations: A Fuzzy-Set Qualitative Comparative Analysis

Field: Business, Management and Accounting (Social Sciences)

Employers are increasingly using algorithmic directions to instruct employees. Algorithmic direction controls work through instructions and recommendations based on algorithms, either substituting or complementing traditional control mechanisms, such as formal input and output control or informal clan control. However, it is unclear how the combination of algorithmic direction and other control mechanisms influences employees’ perceived work autonomy. This empirical study analyses which combinations of algorithmic direction and other control mechanisms ensure employees continue to perceive work autonomy. A fuzzy-set qualitative comparative analysis was applied to a linked employer-employee dataset of 559 employees in large German workplaces. Results suggest that control configurations that combine algorithmic direction and informal clan control through personal interaction with supervisors or colleagues facilitate method autonomy, provided that organisations refrain from algorithmic monitoring and devaluation of prior skills. To ensure criteria autonomy, employees should also get to develop new skills and interact personally with both supervisors and colleagues.
Bacitracin Inhibits the Migration of U87-MG Glioma Cells via Interferences of the Integrin Outside-in Signaling Pathway

Field: Medicine (Health Sciences)

Bacitracin, as a functional inhibitor of PDI, decreased the phosphorylated FAK and the secreted MMP-2, which are the downstream of integrin and play a major role in cell migration and invasion, might become one of the feasible therapeutic strategies for glioblastoma.
BE-Voting: A Secure Blockchain Enabled Voting System

Field: Computer Science (Physical Sciences)

Blockchain is a distributed ledger shared among the participants ensuring transparent and secured transactions over the network. Existing voting systems for selecting eligible candidates may be unable to maintain transparency, privacy, and security. A blockchain-based voting system can resolve these issues through decentralized nodes and end-to-end verification advantages. Thus, integrating blockchain into the traditional voting system may provide a more reliable and secure electronic voting procedure. This research aims to propose an alternative solution to the conventional voting system named 'BE-Voting' using blockchain technology in the context of Bangladesh that will preserve the integrity of the votes with distributed, non-repudiation, and security protection characteristics. A prototype of the proposed system was developed and evaluated regarding data analysis and comparison with existing systems.
Ferrocenylimidazoline palladacycles as efficient catalysts for the aza‐Claisen rearrangement reaction of allylic imidates

Field: Chemistry (Physical Sciences)

Abstract Chloride‐bridged palladacycle dimers 1 have been evaluated as catalysts for the aza‐Claisen rearrangement of allylic imidates 2 to the corresponding allyl amides 3 . Cyclopalladated complexes 1b–e bearing electron‐donating substituents on imidazoline ring were identified as being superior catalysts because excellent yields were obtained without using silver salts for activation. In addition, a correlation between substituents on the imidazoline ring and catalytic activity of palladacycles was established. The electron‐deficient ligands and good solubility of catalysts in the reaction solution increase the catalytic activity. Copyright © 2008 John Wiley & Sons, Ltd.
A study of metabolism of deaminated and sulfoconjugated iodothyronines by rat placental iodothyronine 5-monodeiodinase

Field: Biochemistry, Genetics and Molecular Biology (Life Sciences)

The interaction of the rat placental type III iodothyronine 5-monodeiodinase (5-MD) with acetic acid (AA), propionic acid (PA), and sulfoconjugate (SA) derivatives of thyroid hormones has been investigated in comparison with hepatic iodothyronine type I MD. PA and AA derivatives of both T3 and T4 were potent inhibitors of 5-monodeiodination of [125I]T3 by rat placental microsomes. 3,5,3'-Triiodothyroacetic acid (T3AA) and 3,5,3'-triiodothyropropionic acid (T3PA) were comparable to T3 in their ability to inhibit 5-monodeiodination of [125I]T3, whereas T4AA and T4PA were more potent than T4. 3,5,3'-triiodothyrosulfonic acid (T3SA), T4SA, and rT3SA caused little or no inhibition of placental 5-MD activity. Among various analogs of T3 or T4, the order of relative potency of inhibition of hepatic 5'-MD was PA > AA > SA > parent iodothyronine. The metabolism of T3 and its derivatives by rat placental microsomes was studied by determining the rates of disappearance of the various substrates and the production of the metabolites generated by inner ring monodeiodination of the substrate. T3AA and T3PA were metabolized at a rate comparable to that of T3. Under the same conditions, essentially 100% of T3SA remained intact. Kinetic studies of placental inner ring monodeiodination of T3, T3AA, and T3PA demonstrated comparable values for Km (1.3, 1.8, and 2.3 nM, respectively) and maximum velocity (44, 57, and 74 fmol/micrograms.h, respectively). All derivatives of T3 studied were deiodinated by hepatic type I MD more avidly than the parent iodothyronine. Our data suggest that 1) deamination does not appreciably influence, while sulfoconjugation markedly inhibits type III 5-monodeiodination of T3; and 2) deamination may be even more conducive to degradation of thyroid hormone than sulfoconjugation.
Opportunities, Challenges, and Future Considerations for Top-Down Governance for Biosecurity and Synthetic Biology

Field: Social Sciences (Social Sciences)

Abstract Synthetic biology promises to make biology easier to engineer (Endy 2005), enabling more people in less formal research settings to participate in modern biology. Leveraging advances in DNA sequencing and synthesis technologies, genetic assembly methods based on standard biological parts (e.g. BioBricks), and increasingly precise gene-editing tools (e.g. CRISPR), synthetic biology is helping increase the reliability of and accessibility to genetic engineering. Although potentially enabling tremendous opportunities for the advancement of the global bioeconomy, opening new avenues for the creation of health, wealth and environmental sustainability, the possibility of a more ‘democratic’ (widely accessible) bioengineering capability could equally yield new opportunities for accidental, unintended or deliberate misuse. Consequently, synthetic biology represents a quintessential ‘dual-use’ biotechnology – a technology with the capacity to enable significant benefits and risks (NRC 2004).
LHD EB-NPA #171801.1

Field: Physics and Astronomy (Physical Sciences)

To study fast ion confinement and transport mechanisms both in quiescent plasmas and in the presence of magneto-hydrodynamic (MHD) activity, an electric field parallel to the magnetic field type neutral particle analyzer (E||B-NPA) was installed using Micro-Channel Plates (MCPs) in the Large Helical Device (LHD). The E||B-NPA is an established diagnostic used to measure the energy distribution of charge exchange neutral particles escaping from plasmas corresponding to hydrogen, deuterium, and tritium, respectively.
Darier disease

Field: Medicine (Health Sciences)

Abstract Darier disease ( DD ) is a type of inherited keratinizing disorder that exhibits autosomal dominant inheritance. DD is caused by the mutations of ATP 2A2 , which encodes an endoplasmic reticulum calcium pump, sarco/endoplasmic reticulum ATP ase type 2 ( SERCA 2). DD often develops in childhood, persists through adolescence, and causes small papules predominantly in seborrheic areas such as the face, chest and back. Further, scales and scabs may gradually develop. DD may be accompanied by non‐dermal symptoms, including psychiatric symptoms. Histologically, DD is characterized by corps ronds and grains in addition to suprabasal cleavage. There are no currently validated curative treatments available for DD , with the majority of cases treated symptomatically. Despite demonstrating efficacy in the treatment of DD , the use of oral retinoids has been limited due to the association with various adverse effects.
Optimization of the synthesis and puri cation of 6-[18F]fluoropiperonal, synton for the preparation of complex molecules used as pet tracers

Field: Chemistry (Physical Sciences)

An optimized synthesis method for 6-[18F] uoropiperonal (6-[18F]FP) via nucleophilic sub itution of the nitro group in the precursor molecule (nitropiperonal, 6-NP) with [18F] uoride in the presence of tetrabutylammonium tosylate has been proposed. Using this weakly basic phase transfer catalyst, the amount of initial 6-NP in the reaction was reduced from 4.0 to 0.2 mg with negligible amounts after subsequent treatment of the reaction mixture with a strong base (potassium methoxide). In turn, this made it possible to separate 6-[18F]FP and 6-NP with similar physicochemical properties by a simple and e cient solid-phase extraction technique on disposable cartridges. 6-[18F]FP was obtained with radiochemical purity of 99% and a radiochemical yield of 10%. The content of unreacted 6-NP did not exceed 1 μg/mL, which is comparable to the results of laborious semi-preparative HPLC puri cation.
Effective Application of the Rule on Fundamental Change of Circumstances to Treaties Contravening the 1997 Polish Constitution

Field: Social Sciences (Social Sciences)

A fundamental change of circumstances is one of the more controversial reasons for the termination of a treaty. The fact that it was included in the 1969 Vienna Convention on the Law of Treaties gave rise to many disputes among legal scholars, including whether the solutions adopted then embodied customary law. In this context, an interesting case is offered by Poland which in 1999 invoked specific provisions of the Convention, both substantive and procedural, including a fundamental change of circumstances, and considered several treaties from the period of Soviet domination terminated with retroactive effect from 1997. The article discusses actions by the states involved and their legal effects. Interestingly, this is one of very few examples where a fundamental change of circumstances was an effective reason for bringing about the termination of treaties in a manner that has not drawn any objections nor has brought about any international accountability.
Oxalate ion as a sacrificial electron donor in the Ru(bpy)32+-methylviologen model photochemical system

Field: Chemistry (Physical Sciences)

Oxalate ion (C2O42−) reduces Ru(bpy)33+ (bpy = 2,2′-bipyridine) in aqueous solution, albeit with rather small rate constants (k = (1.0 ± 0.3) × 105 and (3 ± 1) × 104 M−1 s−1 for μ = 0.30 − 1.0 and 2.1 − 3.0 M respectively). As a result, the scavenging by C2O42− of photochemically-generated Ru(bpy)33+ (Ered° = 1.3 V) from the oxidative quenching (by methylviologen MV2+) of the lowest electronically excited state of Ru(bpy)33+ cannot compete satisfactorily with the electron transfer reaction between Ru(bpy)33+ and MV+, the reduced methylviologen cation radical (k ≈ 3 × 109 M−1 s−1). Thus the quantum yields of MV+ formation in the continuous photolysis of the Ru(bpy)32+ − MV2+ − C2O42− photochemical system are no higher than approximately 0.02, even under optimized conditions.
Evaluation of control over the bronchial asthma in period of clinical well-being in teenagers depending on the severity of the bronchial inflammation

Field: Medicine (Health Sciences)

At the basis of a complex examination of 63 adolescents it was revealed, that the signs of local inflammation in the bronchi and the increase of their nonspecific hyperresponsiveness remained in some of patients with asthma during the clinical well-being period with the absence of clinical symptoms. It was shown that the lower than 40.0 mmol/l content of nitrogen monoxide metabolites in the condensate of exhaled air increases the likelihood of retention of control: relative risk = 4,3 (while assessing the level of control by the ACT questionnaire) and 5,5 – in the evaluation of control level by the GINA questionnaire. Due to this the basic therapy is effective in almost every child, because the minimal number of patients needed to be treated to obtain a positive result is 1,3, according to ACT and GINA tests.
Herpetological surveys in two proposed protected areas in Liberia, West Africa

Field: Agricultural and Biological Sciences (Life Sciences)

In March and April 2018 we surveyed amphibians and reptiles in two Proposed Protected Areas (PPAs) in Liberia. In the Krahn-Bassa Proposed Protected Area (KBPPA) in eastern Liberia 36 species of amphibians and 13 species of reptiles were recorded. In the Foya Proposed Protected Area (FPPA) in western Liberia 39 species of amphibians and 10 species of reptiles were recorded. The encountered herpetological communities in both sites were typical for West African rainforests. However, some species indicated disturbances, in particular at the edges of the study areas, the surrounding villages and plantations, and old artisanal gold mining sites within forests. Of particular conservation interest was the discovery of a high percentage of typical rainforest specialists with ranges restricted to the western part of the Upper Guinea rainforest biodiversity hotspot. Outstanding discoveries in KBPPA were two new species of puddle frogs, and the first country record for the arboreal, parachuting lizard Holaspisguentheri . Remarkable records in FPPA comprise a new species of stiletto snake, a new puddle frog and records of various frog species typically breeding in undisturbed rainforest streams, such as Odontobatrachusnatator and Conrauaalleni . Both study areas comprise an important proportion of the remaining rainforests in the Upper Guinea forest zone. The new discoveries indicate that within this biogeographic area, southeastern and western Liberian rainforest may still hold various undiscovered species and species of conservation concern. Further surveys in KBPPA and FPPA and nearby forests should clarify the distribution and conservation status of the new taxa. This study also emphasizes that the western part of the Liberian forests comprise at least partly a herpetofauna which differs from that of the East of the country. The recorded threatened amphibian species are all specialized on relatively undisturbed rainforests and they all have only small geographic ranges. The remaining parts of undisturbed or little disturbed forests thus have high importance for the long-term survival of these species. In conclusion the study areas have a high conservation potential and should be urgently protected from any further forest loss degradation and uncontrolled hunting.
Looking Beyond the Surface: History, Memory and Place in the Lost Cotton Mill Town of Daniels, Maryland

Field: Arts and Humanities (Social Sciences)

The limited historical records, vibrant oral traditions, and material culture remains of a small cotton mill town in the Patapsco Valley provide the opportunity to engage in a case study for exploring public history praxis within the varying frameworks of history, memory and place, while seeking to understand the dynamics of nostalgia within its dispersed group of former residents. This case study thus contemplates how the history of Daniels, Maryland can be filled with hardship, loss, and misfortune; yet, the memories of the former workers and residents demonstrate what appears as an incongruously affectionate nostalgia. The lack of an official history for the town, the dynamics of collected memory and the events surrounding the closing of the town begin to elucidate how history is constructed, how memory evolves, and how place speaks its own.
P and N deficiency change the relative abundance and function of rhizosphere microorganisms during cluster root development of white lupin (Lupinus albus L.)

Field: Agricultural and Biological Sciences (Life Sciences)

We studied microbe-plant interactions of white lupin, a cluster root-forming plant, under low P and N conditions to examine increased nutrient acquisition by plants either by a shift to a more specialized microbial community or changes in microbial enzyme production. White lupin plants were grown in rhizoboxes filled with either P- or N-deficient soil; fertilized soil was used as control. After cultivation of plants in a glasshouse for 41 d, plant growth (shoot and roots) and P and N accumulation in shoots were measured. Microbial functions were analyzed by P- and N-cycling enzymes. The microbial community structure was estimated by fingerprinting (denaturing gradient gel electrophoresis) and sequencing techniques. P deficiency induced the released citrate and acid phosphomonoesterases from cluster roots and stimulated the production of microbe-derived alkaline phosphomonoesterase in the rhizosphere. P deficiency decreased microbial diversity in the cluster root rhizosphere. Increased relative abundance of Burkholderiales in the rhizosphere of P deficient plants might be responsible for the degradation of different organic P fractions such as phytates. N deficiency induced an increase of the number of nodules and P concentration in shoot as well as roots of white lupin. We clarified that high release of citrate from cluster roots might be the preferred mechanisms to meet the P demand of nodulated plants under N deficiency. In addition, the high abundance of Rhizobiales and Rhodospirillales in the rhizosphere of cluster roots showed that the importance of N-fixing microorganisms under N deficiency. The contribution of rhizosphere microorganisms due to similar activities of N-cycling enzymes under the two different N treatments is less important for N nutrition of plants. Further understanding of the regulation of cluster roots under N-deficiency will provide new information on the interactions between P and N nutrition.
Data Management Policy - D1.2

Field: Energy (Physical Sciences)

This document describes the Data Management Plan (DMP) for the Big Data for Open Energy Market project (BD4OPEM). It describes how the data in project will be processed and shared to support Open Research Data during the project’s development and after the project’s conclusion. This second updated version provides a description of the data management procedures to be followed at each of the five pilot sites as well as the project marketplace for data security and privacy. The datasets that are generated and used in the project are identified and characterised. The project recognizes the importance of regulating data management issues. In line with the Grant Agreement, a solution will be considered where consortium partners will deposit all underlying information on data related business processes (data storage, data provisioning, processing etc.) of the BD4OPEM solutions in a clear and transparent manner. Given the wide range of sources from which data that will be collected or become available within the project, the consortium partners will consider embracing and applying the Guidelines on FAIR Data Management in Horizon 2020, as information about data to be collected becomes clearer.
[Molecular biology, pharmacology and signal transduction of 5 cloned human somatostatin receptors].

Field: Biochemistry, Genetics and Molecular Biology (Life Sciences)

Somatostatin is a hormone with inhibitory properties, which is expressed in several tissues including the gastrointestinal tract. Actually, somatostatin and somatostatin-analogues are used for the treatment of neuroendocrine tumors and esophageal varices. Somatostatin acts via specific receptors. So far, five somatostatin receptor subtypes have been isolated and cloned. They are characterized by a high degree of sequence homology. The different receptor subtypes recognize the naturally occurring and the pharmaceutically developed ligands with different affinities. The receptor subtypes are expressed in a tissue-specific manner and in different tissues they couple to different signal-transduction pathways. The somatostatin receptors are also expressed in several malignant tissues. But the expression pattern varies from tumor to tumor. The availability of the receptors and their cDNAs allows the characterization of somatostatin's molecular action in greater detail. The design of even more potent somatostatin anlogues seems possible as well as the development of new therapeutical strategies.