bluuebunny/crossref_metadata_2025_split huggingface dataset:
Long‐term antagonism and allosteric regulation of mu opioid receptors by the novel ligand, methocinnamox
Authors: Zamora Joshua C. , Smith Hudson R. , Jennings Elaine M. , Chavera Teresa S. , Kotipalli Varun , Jay Aleasha , Husbands Stephen M. , Disney Alex , Berg Kelly A. , Clarke William P. 
Published: October 2021

AbstractOpioid overdose is a leading cause of death in the United States. The only treatment available currently is the competitive antagonist, naloxone (Narcan®). Although naloxone is very effective and has saved many lives, as a competitive antagonist it has limitations. Due to the short half‐life of naloxone, renarcotization can occur if the ingested opioid agonist remains in the body longer. Moreover, because antagonism by naloxone is surmountable, renarcotization can also occur in the presence of naloxone if a relatively larger dose of opioid agonist is taken. In such circumstances, a long‐lasting, non‐surmountable antagonist would offer an improvement in overdose treatment. Methocinnamox (MCAM) has been reported to have a long duration of antagonist action at mu opioid receptors in vivo. In HEK cells expressing the human mu opioid receptor, MCAM antagonism of mu agonist‐inhibition of cAMP production was time‐dependent, non‐surmountable and non‐reversible, consistent with (pseudo)‐irreversible binding. In vivo, MCAM injected locally into the rat hindpaw antagonized mu agonist‐mediated inhibition of thermal allodynia for up to 96 h. By contrast, antagonism by MCAM of delta or kappa agonists in HEK cells and in vivo was consistent with simple competitive antagonism. Surprisingly, MCAM also shifted the concentration‐response curves of mu agonists in HEK cells in the absence of receptor reserve in a ligand‐dependent manner. The shift in the [D‐Ala2,N‐MePhe4,Gly‐ol5]‐enkephalin (DAMGO) concentration‐response curve by MCAM was insensitive to naloxone, suggesting that in addition to (pseudo)‐irreversible orthosteric antagonism, MCAM acts allosterically to alter the affinity and/or intrinsic efficacy of mu agonists.
Application of hypergraph theory in the analysis of the failure propagation and diffusion behaviour of machining centre
Authors: Mu Liming , Zhang Yingzhi , Wang Xiaofeng , Zhou Yutong 
Published: October 2021

AbstractTo improve the rationality of failure diagnosis, this research uses hypergraph theory as basis in proposing a method of analysing failure propagation behaviour to study the failure propagation mechanism from the system perspective. A hierarchical structure model is constructed by failure correlation analysis, matrix transformation and decomposition. The probability of failure is determined by considering the influence of multiple truncation data. On this basis, hypergraph theory is used to calculate the one‐step and cumulative coefficient of failure propagation and diffusion. The influence degree of failure is calculated by integrating the edge betweenness. Using the influence degree of failure as an indicator, failure propagation and diffusion behaviour are analysed, and critical failure nodes and paths are identified. Lastly, a machining centre is used as an example for specific application. The results are compared with the ranking results of critical failure propagation paths determined by other methods, and the effectiveness of the proposed method is verified.
The fate of the City of Mutare's urban water supply as changing climate impacts on its source in the Pungwe sub‐catchment
Authors: Gumbo Anesu D. , Kapangaziwiri Evison 
Published: October 2021

AbstractSustaining a steady supply of water to urban communities is of importance in a period that is characterised by rapid urban population growth, a global pandemic, and a changing climate that threatens the availability of the resource from its sources. Water supply to the City of Mutare is from three sources, Small Bridge Dam, Odzani, and the Pungwe River. The Pungwe source provides better quality water resources equivalent to the combined quantity supplied by the other two. It becomes an important source for the city, but climate change threatens the availability of water resources in the southern African region. Thus, it is imperative to quantitatively assess the impacts of a changing climate on water resources to enable the development of sustainable management alternatives. Using two carbon emission scenarios Representative Concentration Pathways (RCPs) 4.5 and 8.5, the study assesses the future availability of water resources from the Pungwe River to the City of Mutare using the Pitman hydrological model applied in an uncertainty framework. Available historical streamflow observations at gauging station F14 indicate a Q95 flow of about 2 Mm3/year. Projected future water resources at the end of the 21st century show a slight increase of up to 2.38% under the low carbon emission scenario (RCP4.5) and a decrease of up to 9.73%under the high carbon emission scenario (RCP8.5). These model‐generated results are useful to water managers to plan for catchment management strategies that would ensure continuous urban water supply, and the identification and development of possible future alternative water sources.
Mapping soil depth in southern pampas Argentina using ancillary data and statistical learning
Authors: Peralta Nahuel Raul , Alesso Carlos Agustín , Costa Jose Luis , Martin Nicolás Federico 
Published: October 2021

AbstractRestrictive layers such as hardpans limit the soil water and nutrients available for crops. In the southern Argentinean pampas, petrocalcic hardpans are found at variable depth within the field. Mapping the spatial distribution of depth to the petrocalcic hardpan is important for proper land evaluation, use, and management. Intensive grid sampling and spatial interpolation are labor‐intensive and time‐consuming mapping approaches for this soil property. In addition, the spatial distribution of this property is often difficult for interpolation techniques such as kriging. This study's objective was to evaluate the potential of soil electrical conductivity (ECa) and terrain attributes to map within‐field spatial variation of soil depth using statistical learning techniques. Soil depth measurements up to 1‐m depth were taken in eight fields at spatial sampling density ranging from 2 to 12 points ha–1. Spatially dense data of elevation, terrain attributes, and ECa were migrated to soil depth sampling points and also spatially aggregated to include spatial information into the featured space. Then, random forest regression models were used to predict soil depth from colocated ECa and terrain data. Models were cross‐validated using a k‐fold approach using entire fields as folds. The overall model (using all data) resulted in out‐of‐the bag R2 and RMSE of .66 and 22.8 cm respectively. Shallow (0–30 cm) and deep (0–90 cm) ECa values were the most important variables, accounting for variability at different ranges, but the importance varied between the soil types. These results suggested that field‐scale ECa data and terrain attributes have potential to predict soil depth to hardpan. Further research is needed to improve the generalization of these models and improve the representation of spatial effects in order to implement site‐specific management based on soil depth maps.
Rationalizing Surface Electronic Configuration of Ni–Fe LDO by Introducing Cationic Nickel Vacancies as Highly Efficient Electrocatalysts for Lithium–Oxygen Batteries
Authors: Ren Longfei , Zheng Ruixin , Zhou Bo , Xu Haoyang , Li Runjing , Zhao Chuan , Wen Xiaojuan , Zeng Ting , Shu Chaozhu 
Published: October 2021

AbstractCationic defect engineering is an effective strategy to optimize the electronic structure of active sites and boost the oxygen electrode reactions in lithium–oxygen batteries (LOBs). Herein, Ni–Fe layered double oxides enriched with cationic nickel vacancies (Ni–Fe LDO‐VNi) are first designed and studied as the electrocatalysts for LOBs. Based on the density functional theory calculation, the existence of nickel vacancy in Ni–Fe LDO‐VNi significantly improves its intrinsic affinity toward intermediates, thereby fundamentally optimizing the formation and decomposition pathway of Li2O2. In addition, the number of eg electrons on each nickel site is 1.19 for Ni–Fe LDO‐VNi, which is much closer to 1 than 1.49 for Ni–Fe LDO. The near‐unity occupation of eg orbital enhances the covalency of transition metal–oxygen bonds and thus improves the electrocatalytic activity of Ni–Fe LDO‐VNi toward oxygen electrode reactions. The experimental results show that the LOBs with Ni–Fe LDO‐VNi electrode deliver low overpotentials of 0.11/0.29 V during the oxygen reduction reaction/oxygen evolution reaction, respectively, large specific capacities of 13 933 mA h g−1 and superior cycling stability of over 826 h. This study provides a novel approach to optimize the electrocatalytic activity of LDO through reasonable defect engineering.
ZaligVinder: A generic test framework for string solvers
Authors: Kulczynski Mitja , Manea Florin , Nowotka Dirk , Poulsen Danny Bøgsted 
Published: October 2021

AbstractThe increased interest in string solving in the recent years has made it very hard to identify the right tool to address a particular user's purpose. Firstly, there is a multitude of string solvers, each addressing essentially some subset of the general problem. Generally, the addressed fragments are relevant and well motivated, but the lack of comparisons between the existing tools on an equal set of benchmarks cannot go unnoticed, especially as a common framework to compare solvers seems to be missing. In this paper, we gather a set of relevant benchmarks and introduce our new benchmarking framework to address this purpose.
Software refactoring side effects
Authors: AbuHassan Amjad , Alshayeb Mohammad , Ghouti Lahouari 
Published: October 2021

AbstractSoftware refactoring solutions aim at mitigating the negative effects of code and design smells on the overall software quality. Many efforts have been exerted to improve the software refactoring process. However, most of these efforts, despite their contributions, overlooked the side effects of the identified refactoring opportunities that may lead to new smells that will go unnoticed. This paper addresses the side effects of software refactoring and proposes sound solutions for handling them. Unlike current practices in software maintenance, we recommend three different approaches to handle the refactoring side effects. In the first approach, called the baseline, we opt to ignore the smells, caused by refactoring, while executing the identified refactoring decisions. In the second one, refactoring decisions are continually updated to fix all smells caused by side effects. In the last approach, only a subset of these smells is appended to the original smell sequence during the execution of the refactoring decisions. Thanks to the proposed approaches, optimal refactoring decisions are identified using a multi‐objective (MO) optimization algorithm commonly known as the MO covariance matrix adaptation evolution strategy (MO‐CMA‐ES). Experiment results corroborate our assumptions and show the superiority of the second approach over the other ones.
Natural Products & Bioactivity Inspired Synthetic Pursuits Interfacing with Carbohydrates: Ongoing Journey with C‐Glycosides
Authors: Singh Aidhen Indrapal , Thoti Naveenkumar 
Published: October 2021

AbstractNatural products, remains the most important source for the discovery of new drugs for the treatment of human diseases. This has inspired the synthetic community to design and develop mimics of natural products either to answer important questions in biology or to explore their therapeutic potentials. Glycosides present themselves abundantly in nature, right from the cell surface receptors to natural products of any origin. The O‐Glycosides are hydrolytically less stable compared to C‐glycosides and this feature has presented a great opportunity for drug discovery. The discovery of Dapagliflozin, an SGLT inhibitor and C‐glucoside, for the treatment of diabetes is one such example. Aryl acyl‐anion chemistry has been explored for the synthesis of 2‐deoxy‐C‐aryl furanoside/pyranoside/septanosides. Besides success, the studies have provided valuable insight into the natural propensities of the architectural framework for the cascade to furan derivatives. The aryl acyl‐anion chemistry has also enabled the synthesis of biologically active diaryl heptanoids. Inspired from sucesss of Dapagliflozin, new analogues have been synthesized with pyridine and isocoumarin heterocycle as the proximal ring. C‐glucosides of isoliquiritigenin have been synthesized for the first time and evaluated as an efficient aldose reductase inhibitor. The synthesis and evaluation of acyl‐C‐β‐D‐glucosides and benzyl‐C‐β‐D‐glucoside as glucose‐uptake promoters has revealed promise in small molecules. The concept of building blocks has been used to obtain natural oxylipins, D‐xylo and L‐xylo‐configured alkane tetrols and novel lipophilic ketones with erythro/threo configured trihydroxy polar head‐group as possible anti‐mycobacterial agents.
Cyclisations and Strategies for Stereoselective Synthesis of Piperidine Iminosugars
Authors: Dhara Debashis , Dhara Ashis , Bennett Jack , Murphy Paul V. 
Published: October 2021

AbstractThis personal account focuses on synthesis of polyhydroxylated piperidines, a subset of compounds within the iminosugar family. Cyclisations to form the piperidine ring include reductive amination, substitution via amines, iminium ions and cyclic nitrones, transamidification (N‐acyl transfer), addition to alkenes, ring contraction and expansion, photoinduced electron transfer, multicomponent Ugi reaction and ring closing metathesis. Enantiomerically pure piperidines are obtained from chiral pool precursors (e. g. sugars, amino acids, Garner's aldehyde) or asymmetric reactions (e. g. epoxidation, dihydroxylation, aminohydroxylation, aldol, biotransformation). Our laboratory have contributed cascades based on reductive amination from glycosyl azide precursors as well as Huisgen azide‐alkene cycloaddition. The latter's combination with allylic azide rearrangement has given substituted piperidines, including those with quaternary centres adjacent to nitrogen.
How smooth is quantum complexity?
Authors: Bulchandani Vir B. , Sondhi S. L. 
Published: October 2021

Abstract
The “quantum complexity” of a unitary operator measures the difficulty of its construction from a set of elementary quantum gates. While the notion of quantum complexity was first introduced as a quantum generalization of the classical computational complexity, it has since been argued to hold a fundamental significance in its own right, as a physical quantity analogous to the thermodynamic entropy. In this paper, we present a unified perspective on various notions of quantum complexity, viewed as functions on the space of unitary operators. One striking feature of these functions is that they can exhibit non-smooth and even fractal behaviour. We use ideas from Diophantine approximation theory and sub-Riemannian geometry to rigorously quantify this lack of smoothness. Implications for the physical meaning of quantum complexity are discussed.
Target space entanglement in Matrix Models
Authors: Hampapura Harsha R. , Harper Jonathan , Lawrence Albion 
Published: October 2021

Abstract
We study target space entanglement in gauged multi-matrix models as models of entanglement between groups of D-branes separated by a planar entangling surface, paying close attention to the implementation of gauge invariance. We open with a review of target space entanglement between identical particles, which shares some important features (specifically a gauged permutation symmetry) with our main problem. For our matrix models, we implement a gauge fixing well-adapted to the entangling surface. In this gauge, we map the matrix model problem to that of entanglement of a U(1) gauge theory on a complete or all-to-all lattice. Matrix elements corresponding to open strings stretching across the entangling surface in the target space lead to interesting contributions to the entanglement entropy.
Production of heavy charged particles in proton-proton ultraperipheral collisions at the Large Hadron Collider: survival factor
Authors: Godunov S. I. , Novikov V. A. , Rozanov A. N. , Vysotsky M. I. , Zhemchugov E. V. 
Published: October 2021

AbstractUltraperipheral collisions of high energy protons are a source of approximately real photons colliding with each other. Photon fusion can result in production of yet unknown charged particles in very clean events. The cleanliness of such an event is due to the requirement that the protons survive during the collision. Finite sizes of the protons reduce the probability of such outcome compared to point-like particles. We calculate the survival factors and cross sections for the production of heavy charged particles at the Large Hadron Collider.
Eigenstate Thermalization Hypothesis for Wigner Matrices
Authors: Cipolloni Giorgio , Erdős László , Schröder Dominik 
Published: October 2021

AbstractWe prove that any deterministic matrix is approximately the identity in the eigenbasis of a large random Wigner matrix with very high probability and with an optimal error inversely proportional to the square root of the dimension. Our theorem thus rigorously verifies the Eigenstate Thermalisation Hypothesis by Deutsch (Phys Rev A 43:2046–2049, 1991) for the simplest chaotic quantum system, the Wigner ensemble. In mathematical terms, we prove the strong form of Quantum Unique Ergodicity (QUE) with an optimal convergence rate for all eigenvectors simultaneously, generalizing previous probabilistic QUE results in Bourgade and Yau (Commun Math Phys 350:231–278, 2017) and Bourgade et al. (Commun Pure Appl Math 73:1526–1596, 2020).
A new approach to correct the overestimated persistence in tree-ring width based precipitation reconstructions
Authors: Yuan Naiming , Xiong Feilin , Xoplaki Elena , He Wenping , Luterbacher Jürg 
Published: October 2021

AbstractTree-ring width is one of the most widely used proxy in paleoclimatological studies. Due to various environmental and biological processes, however, the associated reconstructions often suffer from overestimated low-frequency variability. In this study, a new correction approach is proposed using fractional integral techniques that corrects for the overestimated long-term persistence in tree-ring width based hydroclimatic reconstructions. Assuming the high frequency interannual climate variability is well recorded by tree rings, the new approach is able to (i) extract the associated short-term forcing signals of various climate conditions from the reconstructions, and (ii) simulate the long-term impacts of these short-term forcings by setting a proper fractional integral order in the fractional integral statistical model (FISM). In this way, the overestimated long-term persistence, as well as the associated low-frequency variability in tree-ring width based reconstructions can be corrected. We apply this approach to a recently published dataset of precipitation field reconstructions over China covering the past half millennium and removed the redundant, non-precipitation related long-term persistence. Compared to the original reconstruction with multi-century long-term dry conditions in western China, the corrected reconstruction considerably shortened the wet/dry periods to decadal scales. In view of the widespread non-climatic/mixed-climatic signals in tree-ring widths, this new approach may serve as a useful post-processing method to reconsider previous reconstructions. It may even be combined with the current detrending approaches by upgrading the pre-whitening methods.
Are there differences between officers and ratings on merchant vessels concerning effort–reward imbalance: a cross-sectional maritime field study
Authors: Oldenburg Marcus , Jensen Hans-Joachim 
Published: October 2021

Abstract
Purpose
Today, measures to economise in the operation of ships can cause either an effort–reward imbalance or health impairments. The goal of this study was to assess the risk of effort–reward imbalance including overcommitment among officers and ratings on merchant vessels during their assignments and to evaluate lifestyle factors of seafarers as well as the health-promoting conditions on board.

Methods
A study sample of 308 male seafarers was examined during a total of 20 sea voyages on German container ships (participation rate 91.9%).

Results
Only 11 seafarers were identified as having an increased health risk of an effort–reward imbalance (ER ratio > 1). Officers tended to have a higher risk of an elevated ratio than ratings (4.4% vs. 3.1%) and also showed a significantly higher risk of an ER ratio above the median (58.8% vs. 41.8%; p = 0.022). Compared to land-based populations, the average overcommitment score of seafarers was high (17.9)—particularly among officers (20.3 vs. 16.5; p = 0.031). This corresponded to an elevated risk of overcommitment among officers compared to ratings (OR 2.14; 95% CI 1.78–2.37). This elevated risk remained significant after adjustment for age (OR 2.11; 95% CI 1.76–2.35) and job-related stressors.

Conclusion
Although an elevated risk of effort–reward imbalance was only observed in few seafarers, this study revealed a high prevalence of overcommitment particularly among officers. In the course of time, overcommitment can lead to mental exhaustion. Therefore, shipboard health-promoting conditions need to be optimised.
Manual delineation approaches for direct imaging of the subcortex
Authors: Alkemade Anneke , Mulder Martijn J. , Trutti Anne C. , Forstmann Birte U. 
Published: October 2021

AbstractThe growing interest in the human subcortex is accompanied by an increasing number of parcellation procedures to identify deep brain structures in magnetic resonance imaging (MRI) contrasts. Manual procedures continue to form the gold standard for parcellating brain structures and is used for the validation of automated approaches. Performing manual parcellations is a tedious process which requires a systematic and reproducible approach. For this purpose, we created a series of protocols for the anatomical delineation of 21 individual subcortical structures. The intelligibility of the protocols was assessed by calculating Dice similarity coefficients for ten healthy volunteers. In addition, dilated Dice coefficients showed that manual parcellations created using these protocols can provide high-quality training data for automated algorithms. Here, we share the protocols, together with three example MRI datasets and the created manual delineations. The protocols can be applied to create high-quality training data for automated parcellation procedures, as well as for further validation of existing procedures and are shared without restrictions with the research community.