bluuebunny/crossref_metadata_2025 huggingface dataset:
Design of high throughput asynchronous FIR filter using gate level pipelined multipliers and adders
Authors: Sravani K , Rao Rathnamala
Published: March 2020

This work presents the design of an asynchronous digital finite impulse response (FIR) filter suitable for high‐performance partial response maximum likelihood (PRML) read channel ICs. A high throughput, low latency FIR filter is the basic requirement for the equalization process in read channels. To achieve the enhancement in speed and reduction in latency of the FIR filter, its computational units are deeply pipelined using high‐capacity hybrid (HC‐hybrid) logic pipeline method. The designed FIR filter has been simulated using UMC‐180 nm and UMC‐65 nm technologies. Simulation results show that the asynchronous digital FIR filter can operate up to a throughput of 1.17 Giga items/s in 180 nm and 2.3 Giga items/s in 65 nm technology yet with the latency in the order of ns.
Visible‐Light‐Promoted Catalytic Ring‐Opening Isomerization of 1,2‐Disubstituted Cyclopropanols to Linear Ketones
Authors: Laktsevich‐Iskryk Marharyta V. , Varabyeva Nastassia A. , Kazlova Volha V. , Zhabinskii Vladimir N. , Khripach Vladimir A. , Hurski Alaksiej L.
Published: March 2020

Isomerization to linear ketones is a valuable transformation of 1,2‐disubstituted cyclopropanols proceeding through radical intermediates. Despite simplicity of this reaction, the known protocol required stoichiometric amounts of both an oxidant and a reducing agent. In this article, we report a catalytic isomerization of 1,2‐disubstituted cyclopropanols to linear ketones enabled by the photoredox catalytic system consisting of an acridinium photocatalyst and diphenyl disulfide under irradiation with blue LEDs.
Lessons Learned Working With Drug‐Free Community Coalitions and Collaboratives
Authors: Price Ann Webb
Published: March 2020

Since 1997, the United States Congress, through the Drug‐Free Communities (DFC) Support Program, has provided funding for community coalitions to prevent youth substance abuse. This chapter describes lessons learned from working with community drug‐free coalitions and suggests guidelines and resources to assist the evaluator working with DFC‐funded community coalitions.
Readiness and Relationships Are Crucial for Coalitions and Collaboratives: Concepts and Evaluation Tools
Authors: Hajjar Lauren , Cook Brittany S. , Domlyn Ariel , Ray Kassy Alia , Laird David , Wandersman Abraham
Published: March 2020

Collaboration is identified as an essential component for the successful implementation of a wide range of policies and programs. A major collaboration challenge, particularly in large community initiatives, is the need for multiple organizations to develop strategic partnerships around a shared purpose. Due to the importance of collaboration in achieving desired outcomes, the readiness of organizations to collaborate, and the quality of relationships between organizations are key, particularly in the formation stage. This is especially true of community coalitions, where collaboration requires comprehensive planning, shared decision‐making among stakeholders, and a high level of productivity and quality of relationships based on trust and mutual respect. In this chapter, we present two evidence‐based frameworks and evaluation tools that can be used to assess and build readiness and high‐quality relationships in efforts to improve community outcomes. This is illustrated in a case example of a new community coalition focused on increasing youth safety and improving police‐community relationships in a high crime neighborhood. Implications and lessons learned are discussed.
Evaluation Methods Commonly Used to Assess Effectiveness of Community Coalitions in Public Health: Results From a Scoping Review
Authors: Kegler Michelle C. , Halpin Sean N. , Butterfoss Frances Dunn
Published: March 2020

Community coalitions are well established as an important strategy for addressing public health problems through the lens of health equity, social determinants of health, and/or a social ecologic perspective. After almost three decades of practice and research on community‐based collaborative approaches, a large number of evaluations have been conducted to examine the processes of coalition formation, approaches to creating community change, and whether intermediate and longer‐term outcomes have been achieved. This chapter reports the results of a scoping review of the methods commonly used to evaluate community coalitions. English‐language articles were identified through a search of keywords, including community coalitions and evaluation published in the PubMed database between 2000 and 2018. Only outcome evaluations were included for a total of fifty‐five eligible papers. Two coders abstracted the following domains: public health topic, number of coalitions, framework or theory, study design, data collection methods, temporality, and types of outcomes (i.e., behavioral or health, community change, community capacity). Strategies for attributing observed outcomes to coalitions also were assessed. Findings suggest that the same challenges which limited the field a decade ago remain. Community changes were documented most often, with no behavioral or health outcomes. Studies that evaluated behavioral or health outcomes most commonly evaluated a single program, with limited or no examination of how the coalition(s) influenced program effectiveness. Current methods are adequate for assessing community changes and community capacity outcomes and evaluating specific intervention strategies. The two real stumbling blocks are documenting whether complex and synergistic multi‐sectoral community change leads to population‐level behavioral and health outcomes and, then, parceling out the added value of a coalition approach over other approaches to creating community change.
Investigation of prediction accuracy and the impact of sample size, ancestry, and tissue in transcriptome‐wide association studies
Authors: Fryett James J. , Morris Andrew P. , Cordell Heather J.
Published: March 2020

In transcriptome‐wide association studies (TWAS), gene expression values are predicted using genotype data and tested for association with a phenotype. The power of this approach to detect associations relies, at least in part, on the accuracy of the prediction. Here we compare the prediction accuracy of six different methods—LASSO, Ridge regression, Elastic net, Best Linear Unbiased Predictor, Bayesian Sparse Linear Mixed Model, and Random Forests—by performing cross‐validation using data from the Geuvadis Project. We also examine prediction accuracy (a) at different sample sizes, (b) when ancestry of the prediction model training and testing populations is different, and (c) when the tissue used to train the model is different from the tissue to be predicted. We find that, for most genes, the expression cannot be accurately predicted, but in general sparse statistical models tend to outperform polygenic models at prediction. Average prediction accuracy is reduced when the model training set size is reduced or when predicting across ancestries and is marginally reduced when predicting across tissues. We conclude that using sparse statistical models and the development of large reference panels across multiple ethnicities and tissues will lead to better prediction of gene expression, and thus may improve TWAS power.
Metagenome metabolic analysis revealing the mechanism of simultaneous methanogenesis, aerobic methane oxidation and denitrification (SMAMOD) in a microaerobic up‐flow sludge bed biofilm reactor
Authors: Xin Zhou , Zeyang Yin , Daling Ge , Gonglei Wang , Wei Zhang
Published: March 2020

BACKGROUND

Improved denitrification with methane as alternative electron donor is regarded as a promising low‐cost approach for organic nitrate‐containing wastewater treatment. However, in situ capture of methane released from a methanogenic system for enhancing nitrogen removal seems to be scarcely reported. The applications of simultaneous denitrification, methanogenesis, and aerobic methane oxidation coupled to denitrification provide the possibility for solving the challenging issue.

RESULTS

In this study, simultaneous methanogenesis, aerobic methane oxidation, and denitrification (SMAMOD) was firstly established in a microaerobic up‐flow sludge bed biofilm reactor (MUSBBR) treating high‐strength synthetic wastewater with 2000 mg L−1 Chemical oxygen demand (COD) and 400 mg L−1 nitrate. The operation demonstrated 98.8% COD, 98.8% NO3−‐N, and 93.5% TN removals were stably obtained. Microbial community found the coexistence and cooperation of Methanothrix as methanogens, Methylogaea as aerobic methanotrophs, as well as facultative denitrification genera in SMAMOD system. Gene profiling demonstrated key functional genes involved in aerobic and anaerobic fermentation, methanogenesis and aerobic methane oxidation, as well as nitrate reduction induced by nitrate reductase systems. In organic oxygen‐limited biotransformation, glucose was degraded mainly through aerobic respiration, anaerobic fermentation into methane by decarboxylation of acetic acid, and further methane aerobic oxidation pathways, while acetate‐ and methanol‐denitrification and dissimilatory nitrate reduction to ammonium pathways participated in the nitrogen bioconversion. Further, the metabolic mechanism of SMAMOD might be unraveled by spatial interactions of key metagenomes in core microbial consortiums in the MUSBBR reactor.

CONCLUSION

The study offers valuable metagenomic insights into SMAMOD as a potentially compact process for sustainable treatment of high‐strength organic nitrate‐containing wastewater. © 2020 Society of Chemical Industry
Impact of enteral arginine supplementation on lysine metabolism in humans: A proof‐of‐concept for lysine‐related inborn errors of metabolism
Authors: Schmidt Zoe , Murthy Gayathri , Ennis Madeleine , Stockler‐Ipsiroglu Sylvia , Elango Rajavel
Published: March 2020

Patients with lysine‐related inborn errors of metabolism (pyridoxine‐dependent epilepsy [PDE] and glutaric aciduria type 1 [GA1]), follow a lysine‐restricted diet with arginine‐fortified lysine‐free amino acid formula and additional oral arginine supplementation as a newer therapy for PDE. The rationale of arginine supplementation is based on arginine's ability to compete with lysine transport across cell membranes via shared transporter systems. Adequate doses of arginine required to competitively inhibit enteral lysine uptake has not been studied in humans This proof‐of‐concept study investigates the effect of incremental enteral arginine doses on whole‐body lysine oxidation using an in vivo stable isotope tracer, L‐[1‐13C] lysine, in healthy humans. Five healthy men completed six study days each consuming one dose of l‐arginine HCl per study day; range = 50‐600 mg/kg/d. Lysine intake was at DRI (30 mg/kg/d). Breath samples were analysed for L‐[1‐13C] lysine oxidation to 13CO2 using an isotope ratio mass spectrometer. Plasma amino acid concentrations were analysed using an amino acid analyser. Increasing doses of l‐arginine HCl caused a linear decrease in whole‐body lysine oxidation. Plasma arginine concentration increased, and plasma lysine concentration decreased below normal range with high arginine intakes. We provide the first empirical evidence of arginine‐lysine antagonism in response to increasing oral arginine doses. Results suggest 300‐600 mg/kg/d of l‐arginine HCl and lysine intake restricted to DRI is needed to reduce enteral lysine uptake and systemic lysine oxidation. This could potentially lead to a recommended dose for arginine in lysine‐related inborn errors of metabolism.
A doubt of multiple introduction of SARS‐CoV‐2 in Italy: A preliminary overview
Authors: Giovanetti Marta , Angeletti Silvia , Benvenuto Domenico , Ciccozzi Massimo
Published: March 2020

The emergence of the novel betacoronavirus, recently renamed as severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has raised serious concerns due to the virus's rapid dissemination worldwide. Nevertheless, there is limited information about the genomic epidemiology of SARS‐CoV‐2 circulating in Italy from surveillance studies. The shortage of complete genomic sequences available impairs our understanding of the SARS‐CoV‐2 introduction and establishment in the country. To better understand its dynamics in Italy, we analyzed complete genomes of SARS‐CoV‐2 isolates, obtained directly from clinical samples. Our phylogenetic reconstructions suggest possible multiple introduction of SARS‐CoV‐2. Continued genomic surveillance strategies are needed to improve monitoring and understanding of the current SARS‐CoV‐2 epidemics, which might help to attenuate public health impact of infectious diseases.
How the Influence of Different Salts on Interfacial Properties of Surfactant–Oil–Water Systems at Optimum Formulation Matches the Hofmeister Series Ranking
Authors: Vera Ramon E. , Salazar‐Rodríguez Franklin , Marquez Ronald , Forgiarini Ana M.
Published: March 2020

In this work, we present the effects of salts on sodium dodecyl benzene sulfonate micellization and on the interfacial performance of a sodium dodecyl benzene sulfonate–heptane–brine system at optimum formulation, i.e., hydrophilic–lipophilic deviation (HLD) = 0. In order to do that, interfacial tension and dilational interfacial rheology properties of surfactant–heptane–water systems at optimum formulation are measured using an interfacial spinning drop tensiometer with an oscillating velocity, which can accurately measure interfacial rheology properties at both low and ultralow interfacial tensions. The brines used contain one of the following salts: MgCl2, CaCl2, NaCl, NH4Cl, NaNO3, CH3COONa, or Na2SO4. We performed a one‐dimensional salinity scan with each of these salts to achieve an optimum formulation. In relation to the Hofmeister series, we found that, at optimum formulation, systems with chaotropic ions (NH4+, NO3−) present interfaces with ultralow interfacial tensions, very low dilational modulus, and a low phase angle, whereas kosmotropic ions (Mg2+, Ca2+, SO4−2) generate high interfacial tension and high rigidity monolayers. Intermediate ions in the Hofmeister series (Na+, CH3COO−, Cl−) present interfaces with intermediate properties. Furthermore, according to the Hofmeister series, interfaces can be respectively ordered from higher to lower rigidity for surfactant counterions Mg2+ > Ca2+ > Na+ > NH4+and coions SO42−> CH3COO– > Cl− > NO3−, which correspond to a salting‐out (highest rigidity) and salting‐in (lowest rigidity) effect. We observed that counterions have a more significant effect on surfactant–oil–water system properties than those that act as coions.
Trends in nonoperative management of papillary thyroid microcarcinoma
Authors: Holoubek Simon A. , Yan Huan , Kuchta Kristine M. , Winchester David J. , Moo‐Young Tricia A. , Prinz Richard A.
Published: March 2020

Background

In 2010, a Japanese trial of nonoperative management for papillary thyroid microcarcinomas (PTmC) was published. This study determines if the prevalence of nonoperative management in the United States has changed and if there are predictors of this approach.

Methods

Patients treated for PTmC between 2004 and 2015 in the National Cancer Data Base were identified. Inclusion criteria were: classic or follicular variant papillary cancer histology, tumor size 1 to 10 mm, cN0 disease and no extrathyroidal extension or metastatic disease. Nonoperative management was assessed over time and compared between 2004‐2010 and 2010‐2015. Logistic regression identified factors associated with nonoperative management.

Results

Of 65 381 PTmC patients, 344 (0.5%) were treated nonoperatively. The annual rate of nonoperative management was similar at 0.6% in 2004 to 0.4% in 2010 (P = .755) but increased to 0.9% in 2015 (P < .001). There was no difference in patient age, race, comorbidities, or reason for nonoperative management between the two periods. Academic centers managed more patients nonoperatively. Multivariable logistic regression suggests older age, facility type, location, Hispanic, Asian, and Native American ethnicity were associated with nonoperative management.

Conclusion

The vast majority of PTmC in the United States is treated with an operation. A small but significant increase in nonoperative management occurred between 2004‐2010 and 2010‐2015.
Macrocell corrosion of steel in concrete: Characterization of anodic behavior in relation to the chloride content
Authors: Chalhoub Chantal , François Raoul , Garcia David , Laurens Stephane , Carcasses Myriam
Published: March 2020

This study presents the determination of electrochemical properties of active steel in mortar, based on inverse numerical modeling that focuses on their dependency on chloride content. An experimental campaign, consisting of galvanic coupling tests between anode samples contaminated with different chloride concentrations and cathode samples without chlorides, was carried out. Cathode polarization tests allowed for directly determining passive steel electrochemical parameters. Anode polarization tests coupled with a numerical optimization were then performed for quantifying active steel parameters and focusing on chloride's effect on the iron anodic Tafel coefficient. Furthermore, the steel electrochemical properties were successfully used as input parameters to model the galvanic experiments.
The impact of knowledge diversity: Integrating two economic perspectives through the dynamic capability approach
Authors: Nagano Hiroko
Published: March 2020

This paper analyzes the two economic perspectives underlying the contradictory results of existing studies regarding the relationship between diversity and performance and integrates them using the dynamic capability approach. Transaction cost economics suggests that knowledge diversity has a negative impact on cost‐saving performance, whereas evolutionary economics suggests that knowledge diversity has a positive impact on value‐creation performance. According to the dynamic capability approach, the perspective of transaction cost economics is shown to relate to ordinary capabilities, whereas the perspective of evolutionary economics is shown to relate to dynamic capabilities. The former should be pursued in subservience to the latter.
3D MTF estimation using sphere phantoms for cone‐beam computed tomography systems
Authors: Lee Changwoo , Song Hoon‐dong , Baek Jongduk
Published: March 2020

Purpose

For cone‐beam computed tomography (CBCT) systems, we propose a sphere phantom based method to estimate the full three‐dimensional (3D) modulation transfer function (MTF).

Methods

The FDK reconstruction of CBCT system in a local region was modeled by a triple convolution operator. Afterward, we calculated the directional projections of ideal and reconstructed sphere phantoms into a two‐dimensional (2D) plane for multiple views. To estimate the projected 3D point spread function (PSF), we applied the 2D Richardson–Lucy deconvolution with Tikhonov–Miller (RL‐TM). After estimating the projected 3D PSF from multiple views, the full 3D PSF was estimated by performing filtered backprojection. Then, the full 3D MTF was calculated by taking the modulus of the Fourier transform of the estimated 3D PSF. To validate the proposed method, we reconstructed sphere phantoms from simulation and experiment data. We simulated ideal 3D MTFs and compared them with the estimated 3D MTFs along the

‐,

‐, and

‐directions. The full‐width at half‐maximum (FWHM) and full‐width at tenth‐maximum (FWTM) values were compared between ideal and estimated 3D MTFs.

Results

The estimated 3D MTFs from both the simulation and experiment results show qualitative similarity in their shapes with the ideal 3D MTFs; FWHM and FWTM results quantitatively show that the proposed method provides reliable estimation performance. In particular, the estimated 3D MTF in a missing cone region was correctly matched with the corresponding ideal 3D MTF.

Conclusions

In this work, we proposed a full 3D MTF estimation method for CBCT systems. Based on the results, we believe that the proposed method can be used to evaluate the spatial resolution performance of CBCT systems.
Measurement equivalence of the Kessler 6 Psychological Distress Scale for Chinese and Korean immigrants: Comparison between younger and older adults
Authors: Shon En‐Jung
Published: March 2020

Objectives

The Kessler 6 (K6) Psychological Distress Scale is a well‐known instrument to screen for psychological distress of general populations. It is critical to perform the equivalence test of the K6 for Asian immigrant subgroups.

Methods

The 2012 California Health Interview Survey data were used (N = 1,210; Chinese = 640, Koreans = 570). Among 1,210, 734 were younger (18–64 years) and 476 were older (65+) adults. It was examined whether parameters in the measurement model is equivalent across the two groups, using multiple‐group analysis. The equivalence tests for Chinese and Koreans were separately performed based on different age groups (younger [18–64] vs. older [65+]).

Results

The younger group had good model fit (X2 = 41.27 [df = 16, p = .001], X2/df = 2.58, Comparative Fit Index [CFI] = 0.99, Goodness of Fit Index [GFI] = 0.98, root mean square error or approximation [RMSEA] = 0.05, standardized root mean residual [SRMR] = 0.03), and the older group also showed good model fit (X2 = 41.70 [df = 16, p < .001], X2/df = 2.61, CFI = 0.98, GFI = 0.97, RMSEA = 0.06, SRMR = 0.04). The model for older group indicated measurement noninvariance between Chinese and Korean immigrants (ΔX2 = 17.86, Δdf = 5, p = .003, CFI = 0.972, ΔCFI = 0.009). The items “hopeless,” “restless,” and “depress,” were significantly nonequivalent between the two groups.

Conclusions

Clinicians/researchers should be aware of the potential risk for misclassification when they screen psychological distress of Chinese or Korean older immigrants. Professionals should pay attention to cross‐cultural comparability when interpreting results from the K6.
Hospitalized children's experience of a Fairy Garden in Northern Thailand
Authors: van der Riet Pamela , Jitsacorn Chaweewan , Thursby Peter
Published: March 2020

Aim

To explore through draw, observation and talk hospitalized children's experience of a Fairy Garden in Northern Thailand.

Design

A participatory visual arts method of draw, observations and talk along with Clandinin's narrative inquiry framework of three‐dimensional space (sociality, temporality and place).

Methods

This study was conducted in a paediatric ward in a large tertiary hospital in Northern Thailand over 12 months (July 2017–2018). A purposive sample of 17 hospitalized children aged between 4 and 13 years participated in drawings and face‐to‐face interviews. The study adhered to the COREQ checklist for qualitative research (see Supplementary File S1).

Results

The analysis resulted in five interrelated threads: (1) representations of the illness experience; (2) imagination and fantasy; (3) connection to place, family and home; (4) moments of social representations of play; and (5) happiness and enjoyment.
Application of the Random Encounter Model in citizen science projects to monitor animal densities
Authors: Schaus Jessica , Uzal Antonio , Gentle Louise K. , Baker Philip J. , Bearman‐Brown Lucy , Bullion Simone , Gazzard Abigail , Lockwood Hannah , North Alexandra , Reader Tom , Scott Dawn M. , Sutherland Christopher S. , Yarnell Richard W.
Published: March 2020

Abundance and density are vital metrics for assessing a species’ conservation status and for developing effective management strategies. Remote‐sensing cameras are being used increasingly as part of citizen science projects to monitor wildlife, but current methodologies to monitor densities pose challenges when animals are not individually recognizable. We investigated the use of camera traps and the Random Encounter Model (REM) for estimating the density of West European hedgehogs (Erinaceus europaeus) within a citizen science framework. We evaluated the use of a simplified version of theREMin terms of the parameters’ estimation (averaged vs. survey‐specific) and assessed its potential application as part of a large‐scale, long‐term citizen science project. We compared averagedREMestimates to those obtained via spatial capture–recapture (SCR) using data from nocturnal spotlight surveys. There was a high degree of concordance inREM‐derived density estimates from averaged parameters versus those derived from survey‐specific parameters. AveragedREMdensity estimates were also comparable to those produced bySCRat eight out of nine sites; hedgehog density was 7.5 times higher in urban (32.3 km−2) versus rural (4.3 km2) sites. Power analyses indicated that the averagedREMapproach would be able to detect a 25% change in hedgehog density in both habitats with >90% power. Furthermore, despite the high start‐up costs associated with theREMmethod, it would be cost‐effective in the long term. The averagedREMapproach is a promising solution to the challenge of large‐scale and long‐term species monitoring. We suggest including theREMas part of a citizen science monitoring project, where participants collect data and researchers verify and implement the required analysis.
Environmental Hazard Potential of Nano‐Photocatalysts Determined by Nano‐Bio Interactions and Exposure Conditions
Authors: He Yuan , Peng Guotao , Jiang Yue , Zhao Mei , Wang Xiaoxiao , Chen Mengmeng , Lin Sijie
Published: March 2020

Nano‐photocatalysts are known for their ability to degrade pollutants or perform water splitting catalyzed by light. Being the key functional ingredients of current and future products, the potential of nano‐photocatalysts releasing into the environment and causing unintended harm to living organisms warrants investigation. Risk assessment of these materials serves as an important step to allow safe implementation and to avoid irrational fear. Using TiO2 and g‐C3N4 as representative nano‐photocatalysts, this study evaluates their hazard potential in zebrafish. Under simulated solar light, nano‐photocatalysts up to 100 mg L−1 show no acute toxicity to zebrafish embryos due to the protection of chorions. The short‐lived reactive oxygen species generated by nano‐photocatalysts only exert injury to the hatched larvae at and above 50 mg L−1. The input of solar energy, determined by the depth of water, irradiation time, and light intensity, greatly influences the toxicity outcome. Increasing concentrations of natural organic matters contribute positively to the hazard potential at 0–10 mg L−1 while gradually diminishing the hazardous effect above 10 mg L−1. This study demonstrates the importance of nano‐bio interactions and environmental exposure conditions in determining the safety profile of nano‐photocatalysts.
Computational studies of DNA repair: Insights into the function of monofunctional DNA glycosylases in the base excision repair pathway
Authors: Kaur Rajwinder , Nikkel Dylan J. , Wetmore Stacey D.
Published: March 2020

The information contained within DNA as a sequence of nucleobases is required for life of most organisms, yet can get altered when the nucleobases are damaged upon exposure to many internal (hormones) and external (ultraviolet sunlight, pollutants) sources. As a result, repair pathways exist to combat the potentially detrimental effects of DNA damage. Nonbulky nucleobase damage (nucleobase oxidation, alkylation and deamination) is commonly removed by the base excision repair (BER) pathway, which involves several enzymes. The first BER enzymes are the DNA glycosylases, which are responsible for identifying the damaged base, flipping the base into the enzyme active site and removing the damaged nucleobase from the sugar–phosphate backbone. Due to the stability of many forms of damaged DNA, the DNA glycosylases must achieve great catalytic power. Understanding the mechanistic details associated with DNA glycosylases is essential for developing detection and treatment strategies for many diseases as abnormal glycosylase function has been associated with cancers, metabolic dysfunctions, neurodegeneration and epigenetic programming during embryo development. Molecular level insight into the function of a wide range of DNA glycosylases has been obtained from computational chemistry, including quantum mechanical cluster calculations, combined quantum mechanics‐molecular mechanics approaches and molecular dynamics simulations. By discussing some of the modeling that has been performed to date on monofunctional DNA glycosylases, the key contributions of the field of computational chemistry to broadening our understanding of the function of this important enzyme family, as well as the critical interplay between traditional biochemical experiments and computer calculations, is highlighted.

This article is categorized under:

Structure and Mechanism > Reaction Mechanisms and Catalysis

Structure and Mechanism > Computational Biochemistry and Biophysics

Electronic Structure Theory > Combined QM/MM Methods
Synthesis, Structures and Photophysical Properties of Cationic Cyclometalated Iridium(III) Complexes Bearing N‐Phenylcarbazole Group
Authors: Xu Chen , Li Hong‐Mei , Wang Zhi‐Qiang , Han Xin , Fu Wei‐Jun , Hao Xin‐Qi
Published: March 2020

Four cationic cyclometalated IrIII complexes [(MeOPCz)2Ir(bpy)]PF6 (3), [(MeOPCz)2Ir(dtb‐bpy)]PF6 (4), [(TFPCz)2Ir(bpy)]PF6 (5), and [(TFPCz)2Ir(dtb‐bpy)]PF6 (6) were successfully synthesized using two new cyclometalated ligands 9‐phenyl‐3‐(4‐methoxypyridin‐2‐yl)‐9H‐carbazole (MeOPCz) 1 and 9‐phenyl‐3‐(4‐trifluoromethylpyridin‐2‐yl)‐9H‐carbazole (TFPCz) 2 in combination with 2,2'‐bipyridine (bpy) and 4,4'‐di‐tert‐butyl‐2,2'‐bipyridine (dtb‐bpy) as ancillary ligands. These complexes adopt the distorted octahedral configuration, and the complexes 5 and 6 crystallize in the centrosymmetric space group C2/c. Emission wavelength of these complexes can be tuned from 583 nm to 628 nm by the substituents (methoxy, trifluoromethyl and tert‐butyl groups) in ligands. All of these complexes show relatively high emission efficiencies (0.28–0.41) and short lifetimes (0.242–0.461 μs).
Interference effects in dilepton resonance searches for Z′ bosons and dark matter mediators
Authors: Kahlhoefer Felix , Mück Alexander , Schulte Stefan , Tunney Patrick
Published: March 2020

Abstract

New Z′ gauge bosons arise in many extensions of the Standard Model and predict resonances in the dilepton invariant mass spectrum. Searches for such resonances therefore provide important constraints on many models of new physics, but the resulting bounds are often calculated without interference effects. In this work we show that the effect of interference is significant and cannot be neglected whenever the Z′ width is large (for example because of an invisible contribution). To illustrate this point, we implement and validate the most recent 139 fb−1 dilepton search from ATLAS and obtain exclusion limits on general Z′ models as well as on simplified dark matter models with spin-1 mediators. We find that interference can substantially strengthen the bound on the Z′ couplings and push exclusion limits for dark matter simplified models to higher values of the Z′ mass. Together with this study we release the open-source code ZPEED, which provides fast likelihoods and exclusion bounds for general Z′ models.
Studies of insulin and proinsulin in pancreas and serum support the existence of aetiopathological endotypes of type 1 diabetes associated with age at diagnosis
Authors:   TIGI study team, Leete Pia , Oram Richard A. , McDonald Timothy J. , Shields Beverley M. , Ziller Clemens , Hattersley Andrew T. , Richardson Sarah J. , Morgan Noel G.
Published: March 2020

Aims/hypothesis

It is unclear whether type 1 diabetes is a single disease or if endotypes exist. Our aim was to use a unique collection of pancreas samples recovered soon after disease onset to resolve this issue.

Methods

Immunohistological analysis was used to determine the distribution of proinsulin and insulin in the islets of pancreas samples recovered soon after type 1 diabetes onset (<2 years) from young people diagnosed at age <7 years, 7–12 years and ≥13 years. The patterns were correlated with the insulitis profiles in the inflamed islets of the same groups of individuals. C-peptide levels and the proinsulin:C-peptide ratio were measured in the circulation of a cohort of living patients with longer duration of disease but who were diagnosed in these same age ranges.

Results

Distinct patterns of proinsulin localisation were seen in the islets of people with recent-onset type 1 diabetes, which differed markedly between children diagnosed at <7 years and those diagnosed at ≥13 years. Proinsulin processing was aberrant in most residual insulin-containing islets of the younger group but this was much less evident in the group ≥13 years (p < 0.0001). Among all individuals (including children in the middle [7–12 years] range) aberrant proinsulin processing correlated with the assigned immune cell profiles defined by analysis of the lymphocyte composition of islet infiltrates. C-peptide levels were much lower in individuals diagnosed at <7 years than in those diagnosed at ≥13 years (median <3 pmol/l, IQR <3 to <3 vs 34.5 pmol/l, IQR <3–151; p < 0.0001), while the median proinsulin:C-peptide ratio was increased in those with age of onset <7 years compared with people diagnosed aged ≥13 years (0.18, IQR 0.10–0.31) vs 0.01, IQR 0.009–0.10 pmol/l; p < 0.0001).

Conclusions/interpretation

Among those with type 1 diabetes diagnosed under the age of 30 years, there are histologically distinct endotypes that correlate with age at diagnosis. Recognition of such differences should inform the design of future immunotherapeutic interventions designed to arrest disease progression.
On the Gamma Convergence of Functionals Defined Over Pairs of Measures and Energy-Measures
Authors: Caroccia Marco , Cristoferi Riccardo
Published: March 2020

A novel general framework for the study of$$\Gamma $$Γ-convergence of functionals defined over pairs of measures and energy-measures is introduced. This theory allows us to identify the$$\Gamma $$Γ-limit of these kind of functionals by knowing the$$ \Gamma $$Γ-limit of the underlying energies. In particular, the interaction between the functionals and the underlying energies results, in the case these latter converge to a non-continuous energy, in an additional effect in the relaxation process. This study was motivated by a question in the context of epitaxial growth evolution with adatoms. Interesting cases of application of the general theory are also presented.
Prominent entrapment of respiratory epithelium in primary and metastatic intrapulmonary non-epithelial neoplasms: a frequent morphological pattern closely mimicking adenofibroma and other biphasic pulmonary lesions
Authors: Erber Ramona , Haller Florian , Hartmann Arndt , Agaimy Abbas
Published: March 2020

As one of the most common target organs for hematogenous spread from diverse cancers, biopsy interpretation of lung tumors is complicated by the challenging question of primary versus metastatic and by frequent entrapment of native respiratory glands. Nevertheless, the literature dealing with this issue is surprisingly sparse and no single study has been devoted to this topic. We reviewed 47 surgical lung specimens of non-epithelial neoplasms (38 metastases, mainly from sarcomas and 9 primary lesions) for frequency and pattern of intralesional epithelial entrapment. Respiratory epithelium entrapment was noted in 23/47 (49%) cases (diffuse in 15 and peripheral in 8). Entrapped glands frequently showed prominent regenerative and reactive changes mimicking neoplastic glands. Based on cellularity of the mesenchymal component and the extent, distribution and shape of entrapped respiratory glands, four morphological patterns were recognized: paucicellular sclerosing low-grade neoplasms containing leaflet-like glands indistinguishable from adenofibroma and fibroepithelial hamartomas (n = 11), and biphasic cellular lesions mimicking adenomyoepithelioma (n = 1), biphasic synovial sarcoma (n = 2), and pleuropulmonary blastoma (n = 1). Only a single genuine pulmonary adenofibroma was identified. This study highlights frequent respiratory epithelium entrapment in diverse non-epithelial lung tumors, both primary and metastatic. Recognition of this finding and use of adjunct IHC combined with clinical history should help to avoid misinterpretation as primary pulmonary biphasic neoplasm or as harmless adenofibroma. The vast majority of morphologically defined lung adenofibromas represent adenofibroma-like variants of histogenetically diverse entities so that a diagnosis of adenofibroma should be rendered only very restrictively and then as a diagnosis by exclusion.
Delineation of phenotypes and genotypes related to cohesin structural protein RAD21
Authors: Krab Lianne C. , Marcos-Alcalde Iñigo , Assaf Melissa , Balasubramanian Meena , Andersen Janne Bayer , Bisgaard Anne-Marie , Fitzpatrick David R. , Gudmundsson Sanna , Huisman Sylvia A. , Kalayci Tugba , Maas Saskia M. , Martinez Francisco , McKee Shane , Menke Leonie A. , Mulder Paul A. , Murch Oliver D. , Parker Michael , Pie Juan , Ramos Feliciano J. , Rieubland Claudine , Rosenfeld Mokry Jill A. , Scarano Emanuela , Shinawi Marwan , Gómez-Puertas Paulino , Tümer Zeynep , Hennekam Raoul C.
Published: March 2020

RAD21encodes a key component of the cohesin complex, and variants inRAD21have been associated with Cornelia de Lange Syndrome (CdLS). Limited information on phenotypes attributable toRAD21variants and genotype–phenotype relationships is currently published. We gathered a series of 49 individuals from 33 families withRAD21alterations [24 different intragenic sequence variants (2 recurrent), 7 unique microdeletions], including 24 hitherto unpublished cases. We evaluated consequences of 12 intragenic variants by protein modelling and molecular dynamic studies. Full clinical information was available for 29 individuals. Their phenotype is an attenuated CdLS phenotype compared to that caused by variants inNIPBLorSMC1Afor facial morphology, limb anomalies, and especially for cognition and behavior. In the 20 individuals with limited clinical information, additional phenotypes include Mungan syndrome (in patients with biallelic variants) and holoprosencephaly, with or without CdLS characteristics. We describe several additional cases with phenotypes including sclerocornea, in which involvement of theRAD21variant is uncertain. Variants were frequently familial, and genotype–phenotype analyses demonstrated striking interfamilial and intrafamilial variability. Careful phenotyping is essential in interpreting consequences ofRAD21variants, and protein modeling and dynamics can be helpful in determining pathogenicity. The current study should be helpful when counseling families with aRAD21variation.
Vorkommen von Vanadium im Grundwasser der Vulkaneifel
Authors: Härter Linda M. , Kersten Michael , Riße Andreas , Poppe Rudolf , Wieber Georg
Published: March 2020

In Quellwasserproben rund um den Ringseitert-Vulkankomplex südöstlich der Gemeinde Kirchweiler (Westeifel) wurden weit über dem Geringfügigkeitsschwellenwert erhöhte Vanadiumkonzentrationen mit einem Maximalwert von 28 μg/l nachgewiesen. Generell zeigten die im Bereich der Känozoischen Vulkanite entnommenen Wasserproben erheblich höhere Konzentrationen als die im umliegenden Paläozoikum. Lokale Vulkanitproben weisen bis zu vierfach über dem Krustenmittel erhöhte Gesamtgehalte an Vanadium auf. Elutionsuntersuchungen ergaben eine erhöhte Vanadiumfreisetzung. Zur weiteren mikroanalytischen Suche nach der geogenen Quelle für diese Anomalie wurden Dünnschliffe der Gesteinsproben hergestellt und mittels Elektronenmikrosonde analysiert. Die Elementverteilungsbilder zeigten nicht die erwartete Korrelation zwischen den Elementen Fe und V, wohl jedoch eine Korrelation zwischen P und V. Hotspot-Analysen von V‑reichen Mineralkörnern weisen auf das Mineral Fluorapatit mit bis zu 5 Gew.-% Vanadat als Substitution für das Phosphat als geogene Vanadiumquelle in den Vulkaniten hin. Eine hydrogeochemische Modellierung mit PhreePlot zeigt übereinstimmend, dass die Wasserproben mit erhöhten Vanadiumkonzentrationen alle im pe/pH-Prädominanzfeld der Vanadat(V)-Komplexe liegen.
IoT meets BPM: a bidirectional communication architecture for IoT-aware process execution
Authors: Schönig Stefan , Ackermann Lars , Jablonski Stefan , Ermer Andreas
Published: March 2020

Business processes are frequently executed within application systems that involve humans, computer systems as well as objects of the Internet of Things (IoT). Nevertheless, the usage of IoT technology for system supported process execution is still constrained by the absence of a common system architecture that manages the communication between both worlds. In this paper, we introduce an integrated approach for IoT-aware business process execution that exploits IoT for BPM by providing IoT data in a process-compatible way, providing an IoT data provenance framework, considering IoT data for interaction in a pre-defined process model, and providing wearable user interfaces with context-specific IoT data provision. The approach has been implemented on top of contemporary BPM modeling concepts and system technology. The introduced technique has evaluated extensively in different use cases in industry.
Connecting software build with maintaining consistency between models: towards sound, optimal, and flexible building from megamodels
Authors: Stevens Perdita
Published: March 2020

Software build systems tackle the problem of building software from sources in a way which is sound (when a build completes successfully, the relations between the generated and source files are as specified) and optimal (only genuinely required rebuilding steps are done). In this paper, we explain and exploit the connection between software build and the megamodel consistency problem. The model-driven development of systems involves multiple models, metamodels and transformations. Transformations—which may be bidirectional—specify, and provide means to enforce, desired “consistency” relationships between models. We can describe the whole configuration using a megamodel. As development proceeds, and various models are modified, we need to be able to restore consistency in the megamodel, so that the consequences of decisions first recorded in one model are appropriately reflected in the others. At the same time, we need to minimise the amount of recomputation needed; in particular, we would like to avoid reapplying a transformation when no relevant changes have occurred in the models it relates. The megamodel consistency problem requires flexibility beyond what is found in conventional software build, because different results are obtained depending on which models are allowed to be modified and on the order and direction of transformation application. In this paper, we propose using an orientation model to make important choices explicit. We show how to extend the formalised build system pluto to provide a means of restoring consistency in a megamodel, that is, in appropriate senses, flexible, sound and optimal.
A concise review of microfluidic particle manipulation methods
Authors: Zhang Shuaizhong , Wang Ye , Onck Patrick , den Toonder Jaap
Published: March 2020

Particle manipulation is often required in many applications such as bioanalysis, disease diagnostics, drug delivery and self-cleaning surfaces. The fast progress in micro- and nano-engineering has contributed to the rapid development of a variety of technologies to manipulate particles including more established methods based on microfluidics, as well as recently proposed innovative methods that still are in the initial phases of development, based on self-driven microbots and artificial cilia. Here, we review these techniques with respect to their operation principles and main applications. We summarize the shortcomings and give perspectives on the future development of particle manipulation techniques. Rather than offering an in-depth, detailed, and complete account of all the methods, this review aims to provide a broad but concise overview that helps to understand the overall progress and current status of the diverse particle manipulation methods. The two novel developments, self-driven microbots and artificial cilia-based manipulation, are highlighted in more detail.
How General Is the Semantic Structure of Time? A Comparison of Indians and Germans
Authors: Sedlmeier Peter , Rangaiah Babu , Weber Doreen , Winkler Isabell
Published: March 2020

People in different cultures differ in their time-related behaviors and judgments. But do they also differ in how time is represented in their minds, that is, in their semantic structures of time, and if so, how and why? Two studies addressed these questions using participants’ time-related associative responses to compare the semantic structures of time across Indian and German university students. Study 1 compared time-related associations and found only low intercultural agreement, which increased somewhat if associations were grouped into categories. In Study 2, a comparison of the results of multidimensional scaling analyses on a cross-culturally representative selection of stimuli was consistent with the conclusion that differences across cultures are much more pronounced than commonalities. Two cultural aspects in particular might be responsible for the diversity in the semantic structures of time: the monochronic–polychronic distinction and the distinction between linear and cyclical time. Moreover, intercultural differences may be strongly intensified by language effects, especially if the languages in question greatly differ. It is concluded that behavioral and judgmental differences in dealing with time may be grounded in how people intuitively think about it and the language used to do so.
Multiscale analysis of friction behavior at fretting interfaces
Authors: Zhang Zhinan , Pan Shuaihang , Yin Nian , Shen Bin , Song Jie
Published: March 2020

Friction behavior at fretting interfaces is of fundamental interest in tribology and is important in material applications. However, friction has contact intervals, which can accurately determine the friction characteristics of a material; however, this has not been thoroughly investigated. Moreover, the fretting process with regard to different interfacial configurations have also not been systematically evaluated. To bridge these research gaps, molecular dynamics (MD) simulations on Al-Al, diamond-diamond, and diamond-silicon fretting interfaces were performed while considering bidirectional forces. This paper also proposes new energy theories, bonding principles, nanoscale friction laws, and wear rate analyses. With these models, semi-quantitative analyses of coefficient of friction (CoF) were made and simulation outcomes were examined. The results show that the differences in the hardness, stiffness modulus, and the material configuration have a considerable influence on the fretting process. This can potentially lead to the force generated during friction contact intervals along with changes in the CoF. The effect of surface separation can be of great significance in predicting the fretting process, selecting the material, and for optimization.
Accuracy and minor embedding in subqubo decomposition with fully connected large problems: a case study about the number partitioning problem
Authors: Asproni Luca , Caputo Davide , Silva Blanca , Fazzi Giovanni , Magagnini Marco
Published: March 2020

In this work, we investigate the capabilities of a hybrid quantum-classical procedure to explore the solution space using the D-Wave 2000QTMquantum annealer device. Here, we study the ability of the quantum hardware to solve the number partitioning problem, a well-known NP-hard optimization model that poses some challenges typical of those encountered in real-world applications. This represents one of the most complex scenario in terms of qubits connectivity and, by increasing the input problem size, we analyze the scaling properties of the quantum-classical workflow. We find remarkable results in most instances of the model; for the most complex ones, we investigate further the D-Wave Hybrid suite. Specifically, we were able to find the optimal solutions even in the worst cases by fine-tuning the parameters that schedule the annealing time and allowing a pause in the annealing cycle.