bluuebunny/crossref_metadata_2025 huggingface dataset:
A unified framework for adjustable robust optimization with endogenous uncertainty
Authors: Zhang Qi , Feng Wei
Published: September 2020

This work proposes a framework for multistage adjustable robust optimization that unifies the treatment of three different types of endogenous uncertainty, where decisions, respectively, (a) alter the uncertainty set, (b) affect the materialization of uncertain parameters, and (c) determine the time when the true values of uncertain parameters are observed. We provide a systematic analysis of the different types of endogenous uncertainty and highlight the connection between optimization under endogenous uncertainty and active learning. We consider decision‐dependent polyhedral uncertainty sets and propose a decision rule approach that incorporates both continuous and binary recourse, including recourse decisions that affect the uncertainty set. The proposed method enables the modeling of decision‐dependent nonanticipativity and results in a tractable reformulation of the problem. We demonstrate the effectiveness of the approach in computational experiments that cover a wide range of applications. The results show significant benefits from proper modeling of endogenous uncertainty and active learning.
Evaluating life history trade‐offs through the presence of linear enamel hypoplasia at Pueblo Bonito and Hawikku: A biocultural study of early life stress and survival in the Ancestral Pueblo Southwest
Authors: Ham Allison C. , Temple Daniel H. , Klaus Haagen D. , Hunt David R.
Published: September 2020

Objectives

Due to the indelible nature of enamel, bioarchaeologists use linear enamel hypoplasia (LEH) to detect early investments in surviving stress and have identified an association between LEH presence and constraints in growth and maintenance as well as an increased susceptibility to future stress events. This study evaluates heterogenous frailty and susceptibility to death in relation to episodes of early life stress, as reflected by LEH presence, in the Ancestral Pueblo Southwest. This study hypothesizes that LEH presence will be associated with decreased survivorship and an increased likelihood of mortality in both samples.

Materials and methods

This study uses two samples, one from Pueblo Bonito (A.D. 800‐1200; n = 28) and the second from Hawikku (A.D. 1300‐1680; n = 103). Kaplan‐Meier survival analysis with a log‐rank test was used to evaluate the effect of LEH presence on survivorship for the two samples.

Results

Survival analysis reveals statistically significant differences in mortality risk between individuals with and without LEH for the Hawikku sample, but no significant differences for the Pueblo Bonito sample.

Conclusion

The results demonstrate differences in the response to early life stress at the Hawikku and Pueblo Bonito sites, likely reflecting context. The Pueblo Bonito sample represents a high‐status group, and survival following LEH may be the result of cultural buffering. Hawikku dates to a period associated with increased levels of disease and malnutrition as well as Spanish colonization. This environment may have exacerbated mortality risk for individuals in the region who survived early life stress and signifies the consequences of European colonialism in the New World.
CHARGE syndrome without colobomas: Ophthalmic findings
Authors: Dosunmu Eniolami O. , Castleberry Katherine M.
Published: September 2020

To report ophthalmic findings of patients without colobomas, and with a clinical and molecular diagnosis of CHARGE Syndrome. Retrospective study of ophthalmic findings in 67 CHARGE patients—clinically confirmed diagnosis with positive CHD7 mutation—seen in the Ophthalmology department of Cincinnati Children's Hospital Medical Center between January 1, 2008 through September 25, 2018. Criteria for inclusion in this study was absence of any form of a coloboma in either eye. In our cohort, all patients had a positive CHD7 mutation, in addition to a clinical diagnosis. 19.4% (13/67) of CHARGE patients did not have a coloboma in either eye. 69.2% (9/13) had strabismus, 76.9% (10/13) had a refractive error that warranted refractive correction, 23.1% (3/13) had amblyopia, 38.5% (5/13) had nasolacrimal duct obstruction, 30.8% (4/13) had dry eye syndrome and exposure keratopathy, 15.4% (2/13) had ptosis, 15.4% (2/13) had blepharitis, 15.4% (2/13) had Cortical Visual Impairment, 7.7% (1/13) of patients had optic nerve drusen, 7.7% (1/13) had Marcus Gunn Jaw Winking, and 7.7% (1/13) with an eyelid nevus. There are numerous ophthalmic findings in individuals with CHARGE Syndrome without colobomas. No study to date has evaluated the ophthalmic findings in CHD7 positive CHARGE patients without colobomas. These findings need to be assessed and treated to ensure optimal vision in the CHARGE patient population. Absence of coloboma does not rule out a diagnosis of CHARGE syndrome, and if there is a clinical suspicion, clinical confirmation then genetic testing would be warranted.
Direct Integration of Phthalazinone and Succinimide Scaffolds via Rh(III)‐Catalyzed C−H Functionalization
Authors: Cho Yong Sun , Kim Hak Do , Kim Euntaek , Han Sang Hoon , Han Soo Bong , Mishra Neeraj Kumar , Jung Young Hoon , Jeong Taejoo , Kim In Su
Published: September 2020

The development of new methods for the direct synthesis of bioactive molecules is a pivotal topic in organic and medicinal chemistry. Herein, we describe the rhodium(III)‐catalyzed C−H functionalization of N‐aryl phthalazinones with maleimides. The complete site‐selectivity and broad functional group tolerance are observed. Notably, this protocol allows the direct integration of phthalazinones and succinimides, which are vital motifs found in bioactive natural products and pharmaceuticals.
Arbitrating Covid‐19 Contract Disputes Under Civil and Common Law Principles
Authors: Ferguson James R.
Published: September 2020

The contractual disputes now emerging from the Covid‐19 pandemic will require arbitral tribunals to apply civil or common law principles to resolve the parties' competing claims.
Genomics‐Driven Discovery of a Novel Glutarimide Antibiotic from Burkholderia gladioli Reveals an Unusual Polyketide Synthase Chain Release Mechanism
Authors: Nakou Ioanna T. , Jenner Matthew , Dashti Yousef , Romero‐Canelón Isolda , Masschelein Joleen , Mahenthiralingam Eshwar , Challis Gregory L.
Published: September 2020

A gene cluster encoding a cryptic trans‐acyl transferase polyketide synthase (PKS) was identified in the genomes of Burkholderia gladioli BCC0238 and BCC1622, both isolated from the lungs of cystic fibrosis patients. Bioinfomatics analyses indicated the PKS assembles a novel member of the glutarimide class of antibiotics, hitherto only isolated from Streptomyces species. Screening of a range of growth parameters led to the identification of gladiostatin, the metabolic product of the PKS. NMR spectroscopic analysis revealed that gladiostatin, which has promising activity against several human cancer cell lines and inhibits tumor cell migration, contains an unusual 2‐acyl‐4‐hydroxy‐3‐methylbutenolide in addition to the glutarimide pharmacophore. An AfsA‐like domain at the C‐terminus of the PKS was shown to catalyze condensation of 3‐ketothioesters with dihydroxyacetone phosphate, thus indicating it plays a key role in polyketide chain release and butenolide formation.
Radical‐Promoted Distal C−H Functionalization of C(sp3) Centers with Fluorinated Moieties
Authors: Nobile Enzo , Castanheiro Thomas , Besset Tatiana
Published: September 2020

Due to their unique properties, fluorinated scaffolds are pivotal compounds in pharmaceuticals, agrochemicals, and materials science. Over the last years, the development of versatile strategies for the selective synthesis of fluorinated molecules by direct C−H bond functionalization has attracted a lot of attention. In particular, the design of novel transformations based on a radical process was a bottleneck for distal C−H functionalization reactions, offering synthetic solutions for the selective introduction of fluorinated groups. This Minireview highlights the major contributions in this blossoming field. The development of new methodologies for the remote functionalization of aliphatic derivatives with various fluorinated groups based on a 1,5‐hydrogen atom transfer process and a β‐fragmentation reaction will be showcased and discussed.
Exploiting the Potential of Meroterpenoid Cyclases to Expand the Chemical Space of Fungal Meroterpenoids
Authors: Mitsuhashi Takaaki , Barra Lena , Powers Zachary , Kojasoy Volga , Cheng Andrea , Yang Feng , Taniguchi Yoshimasa , Kikuchi Takashi , Fujita Makoto , Tantillo Dean J. , Porco John A. , Abe Ikuro
Published: September 2020

Fungal meroterpenoids are a diverse group of hybrid natural products with impressive structural complexity and high potential as drug candidates. In this work, we evaluate the promiscuity of the early structure diversity‐generating step in fungal meroterpenoid biosynthetic pathways: the multibond‐forming polyene cyclizations catalyzed by the yet poorly understood family of fungal meroterpenoid cyclases. In total, 12 unnatural meroterpenoids were accessed chemoenzymatically using synthetic substrates. Their complex structures were determined by 2D NMR studies as well as crystalline‐sponge‐based X‐ray diffraction analyses. The results obtained revealed a high degree of enzyme promiscuity and experimental results which together with quantum chemical calculations provided a deeper insight into the catalytic activity of this new family of non‐canonical, terpene cyclases. The knowledge obtained paves the way to design and engineer artificial pathways towards second generation meroterpenoids with valuable bioactivities based on combinatorial biosynthetic strategies.
MeSi(CH2SnRO)3 (R=Ph, Me3SiCH2): Bausteine für dreieckförmige Diorganozinnoxidmakrocyclen
Authors: Ayari Jihed , Göb Christian R. , Oppel Iris M. , Lutter Michael , Hiller Wolf , Jurkschat Klaus
Published: September 2020

Es wird über die Synthesen der neuartigen siliciumverbrückten tris‐tetraorganozinnverbindungen MeSi(CH2SnPh2R)3 (2, R=Ph; 5, R=Me3SiCH2) und ihrer halogensubstituierten Derivative MeSi(CH2SnPh(3−n) In)3 (3, n=1; 4, n=2) und MeSi(CH2SnI2R)3 (6, R=Me3SiCH2) berichtet. Die Reaktion von Verbindung 4 mit Di‐tert‐butylzinnoxid, (t‐Bu2SnO)3 liefert das oktokaideka‐nukleare (18‐nuklear) molekulare Diorganozinnoxid [MeSi(CH2SnPhO)3]6 (7), während aus der Umsetzung von 6 mit Natriumhydroxid, NaOH, das trikonta‐nukleare (30‐nuklear) molekulare Diorganozinnoxid [MeSi(CH2SnRO)3]10 (8, R=Me3SiCH2) erhalten wurde. Sowohl 7 und 8 zeigen gürtelartige Leiter‐Typ makrocyclische Strukturen und sind die bei weitem größten bekannten molekularen Diorganozinnoxide. Die Verbindungen wurden mittels Elementaranalysen, Elektrospray‐Massenspektrometrie (ESI‐MS), NMR‐Spektroskopie, 1H‐DOSY‐ NMR‐Spektroskopie (7), IR‐Spektroskopie (7, 8) und Einkristallröntgenstrahlbeugungsanalyse (2, 7, 8) charakterisiert.
Chemistry Evolves, Terms Evolve, but Phenomena Do Not Evolve: From Chalcogen–Chalcogen Interactions to Chalcogen Bonding
Authors: Kolb Simon , Oliver Gwyndaf A. , Werz Daniel B.
Published: September 2020

Chalcogen bonding is important in numerous aspects of chemistry, both in the solid state and in solution. Surveying the literature, it becomes clear that during its rebranding from chalcogen–chalcogen interactions, some parts of the community have somewhat neglected to recall its discovery and the initial studies referring to it in its previous guise. In this Viewpoint, we trace the path of research into this phenomenon, from its discovery, through its renaming, and to some of the varied and interesting chemistry it has led to so far, ranging from crystal engineering through supramolecular assembly to modern catalysis.
Mg‐catalyzed one‐pot preparation of benzimidazoles and spirooxindoles by an immobilized chlorophyll b on magnetic nanoparticles
Authors: Shamaei Arezoo , Mahmoudi Boshra , Kazemnejadi Milad , Nasseri Mohammad Ali
Published: September 2020

Chlorophyll b was extracted from Heliotropium europaeum plant, then immobilized on magnetic nanoparticles (Fe3O4@SiO2@Chl‐Mg) and found as an efficient and green catalyst for the preparation of a variety of benzimidazoles and spirooxindoles in mild conditions. The catalyst was fully characterized by Fourier‐transform infrared (FTIR), ultraviolet–visible (UV–vis) spectroscopy, X‐ray diffraction (XRD), energy‐dispersive X‐ray spectroscopy (EDX), thermogravimetric (TGA), vibrating sample magnetometer (VSM), transmission electron microscopy (TEM), and dynamic light scattering (DLS) analyses. To prove the catalytic influence of Mg over the reactions, the catalytic activity of the demetalated chlorophyll b as well as some other control experiments was investigated. High to excellent yields were achieved for all entries, whether benzimidazole or spirooxindole derivatives at short reaction times. The catalyst could be recovered and reused for several consecutive runs by a simple external magnetic field without any considerable reactivity loss. The properties of the recovered catalyst were investigated by various analyses. Finally, the reasonable mechanisms were proposed for the reactions based on the literature.
Ag nanoparticles stabilized on basalt fibers as a novel, stable, and reusable catalyst for Suzuki–Miyaura coupling reactions
Authors: Gorji Samareh , Ghorbani‐Vaghei Ramin
Published: September 2020

Using Ag nanoparticles on basalt fibers as a thermal and chemical resistant surface is a novel method for Suzuki coupling reactions. The characterization of this catalyst was done with various analytical tools. It was used as a heterogeneous catalyst and separated from the reaction medium easily. Also, it is economically advantageous, and we use it several times without reducing its catalytic activity.
Preparation of antibacterial biocompatible polycaprolactone/keratin nanofibrous mats by electrospinning
Authors: Wang Yang , Wang Yingfeng , Li Lin , Zhang Yan , Ren Xuehong
Published: September 2020

Keratin‐based materials are widely used in biomedical applications due to excellent biocompatibility and biodegradability. In this study, keratin was extracted from waste wool fibers and blended with polycaprolactone (PCL) to produce PCL/keratin nanofibrous mats by electrospinning. The electrospun PCL/keratin nanofibrous mats were chlorinated in diluted sodium hypochlorite solution to endow antibacterial properties. The prepared nanofibrous mats were characterized by scanning electron microscopy, X‐ray photoelectron, and Fourier infrared spectroscopy. The effect of the chlorination time on the active chlorine loading of the mats was investigated. The chlorinated PCL/keratin nanofibrous mats with 0.78 ± 0.009 wt% active chlorine displayed potent antibacterial activity against Gram‐positive Staphylococcus aureus (ATCC 6538) and Gram‐negative Escherichia coli O157:H7 (ATCC 43895) with 6.88 and 6.81 log reductions, respectively. It was found that the mats were compatible with mouse fibroblast cells (L929). The chlorinated PCL/keratin nanofibrous mats might find promising applications in the biomedical field.
Polyvinyl alcohol – Zedo gum edible film: Physical, mechanical and thermal properties
Authors: Razmjoo Fatemeh , Sadeghi Ehsan , Rouhi Milad , Mohammadi Reza , Noroozi Razieh , Safajoo Saeede
Published: September 2020

The effects of different percentages of Zedo gum (ZG) (10, 20, and 30 w/w%) on the properties of polyvinyl alcohol (PVA) films by casting method were investigated in this study. Physical, thermal, optical as well as mechanical properties of neat PVA, PVA/ZG and neat ZG films were also characterized. All blend PVA/ZG films produced homogeneous, flexible and transparent films, while neat ZG could not form flexible films and films were opaque. Moreover, Fourier transform infrared (FTIR) spectroscopy and thermal behavior confirmed the formation of hydrogen bonds and subsequently compatibility of the two polymers. In general, reduced moisture content, water solubility and water vapor permeability (WVP) were obtained in the blend films rather than the neat PVA films. However, this reduction tended to increase with a rise in the amount of ZG. Furthermore, films with higher ZG concentration (30%) showed lower mechanical strength than the other blend films but were stronger than neat PVA films. However, low water vapor permeability, high mechanical properties and thermal resistance made this edible film appropriate for packaging different food and non‐food applications.
N‐phosphorylated Iminophosphoranes based on 9,10‐Dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide and their flame‐retardant behavior in epoxy resins
Authors: Weinert Michael , Döring Manfred
Published: September 2020

Two novel N‐phosphorylated iminophosphoranes based on 9,10‐dihydro‐9‐oxa‐10‐phosphaphenanthrene‐10‐oxide (DOPO) were evaluated as flame retardant (FR) additives. They were incorporated in two different epoxy resin systems (EP) based on diglycidyl ether of bisphenol A (DGEBA) and a novolac glycidyl ether (DEN438) both cured with dicyandiamide/fenuron (D/F). Decomposition temperatures and char yields of the cured EP were evaluated and compared to the corresponding neat EP as well as to structurally related compounds. The flame‐retardant properties were investigated using the UL‐94 V test and further verified with cone calorimetry. The N‐phosphorylated iminophosphoranes with DOPO moieties exhibit distinctive flame‐retardant effects in DGEBA/D/F and DEN438/D/F, depending on the chemical environment around the second phosphorus atom, even with low FR content. If the iminophosphorane is triphenyl phosphite based the mode of action is assigned to act mainly in the condensed phase hence being advantageous in DGEBA/D/F compared to the triphenylphosphine‐based iminophosphorane, which in turn is more active in the gas phase resulting in superiority in DEN438/D/F.
Octadecyl‐modified silica supports for metallocene catalyst applied in ethylene polymerization
Authors: Bernardes Arthur Alaim , Zarth Cintia Salomão Pinto , Gossler Fernanda Soares , Netto Antonio Marchi , Brambilla Rodrigo
Published: September 2020

Chemical modification of silica‐based supports is an alternative route for modulating the active sites of metallocene catalysts, presenting the potential to obtain polyethylenes with improved properties. Therefore, this work investigates the effect of octadecylsilane content in silica support on the behavior of resulting supported metallocene catalysts on ethylene polymerization. For this propose, a series of octadecyl‐modified silicas whit different amounts of octadecyl (ODS) groups were synthesized by a modified Stöber sol–gel method and then applied as supports for a metallocene catalyst. The supported metallocene catalysts were evaluated in ethylene polymerization and ethylene/1‐hexene copolymerization reactions. Besides, studies of the growth kinetics of polyethylene particles in a gas phase reactor were performed using videomicroscopy. The octadecylsilane content in the supports was in the range of 0.2 to 1.4 mmol g−1. DRIFTS and 13C CP/MAS NMR results showed a predominance of an all‐trans octadecyl chain conformation. SEM images showed spherical particle morphology for silicas having octadecylsilane content up to 0.6 mmol g−1. The supported catalysts presented activity in ethylene polymerization in the range of 1100–1900 kg PE molZr−1 h−1 bar−1. The surface polarity of the catalyst influenced the molar mass of the resulting polyethylene. The increase of the ODS content on the silica surface led to a supported catalyst with slower kinetic behavior in the gas phase, which might be attributed to the diffusive effects of the octadecyl layer on the catalyst surface.
Sulfonated polystyrene brushes grafted onto magnetic nanoparticles as recoverable catalysts for efficient synthesis of ethyl N‐phenylformimidate
Authors: Wang Xiaoying , Wang Lili , Sun Bingyan , Chu Xiaomeng , Xing Xuteng , Liu Shaojie , Tang Erjun
Published: September 2020

In this work, the sulfonated polystyrene brushes were grafted onto magnetic nanoparticles to obtain recoverable catalysts for efficient synthesis of ethyl N‐phenylformimidate. First, the surface modification of Fe3O4 with a particle size of about 10 nm was performed with the silane coupling agent of vinyl triethoxysilane (SG‐151) to obtain Fe3O4 with carbon–carbon double bonds on the surface (SG‐Fe3O4). Subsequently, SG‐Fe3O4, styrene (St) and chloromethyl styrene (CMSt) were polymerized to obtain the magnetic chloromethylated polystyrene sphere (SG‐Fe3O4@PS‐Cl) with core‐shell structure by solution copolymerization. Using St as monomer and SG‐Fe3O4@PS‐Cl as macromolecular initiator, the magnetic polystyrene brush of SG‐Fe3O4@PS‐PSt was obtained by activated regenerated electron transfer catalyst atom transfer radical polymerization. Finally, SG‐Fe3O4@PS‐PSt was sulfonated with sulfuric acid to form a magnetic sulfonated polystyrene brush of SG‐Fe3O4@PS‐PSH. SG‐Fe3O4@PS‐PSH was used as a recoverable acid catalyst to synthesize ethyl N‐phenylformimidate. Due to the high loading of the sulfonic acid group of this catalyst, its added amount was lower than other solid acids such as p‐toluenesulfonic acid. The results showed that the catalytic performance of SG‐Fe3O4@PS‐PSH was better than p‐toluenesulfonic acid and commercial macroporous sulfonic acid resin. The external magnetic field can directly recover SG‐Fe3O4@PS‐PSH, simplifying the recovery of catalyst and reducing the catalyst loss. After recycling, the yield of ethyl N‐phenylformimidate was not significantly decreased.
Polyvinyl alcohol/chitosan/carbon nanotubes electroactive shape memory nanocomposite hydrogels
Authors: Pirahmadi Pegah , Kokabi Mehrdad , Alamdarnejad Ghazaleh
Published: September 2020

Shape memory nanocomposite hydrogels are intelligent soft materials in which, the nanoparticles can impart desirable mechanical properties to the polymeric matrix. The main challenge is the capability to program from permanent to temporary shapes and vice versa under the direct and indirect thermal stimuli. In this work, carbon nanotubes (CNT) with a high modulus of 1 TPa, was used to mechanically reinforce polyvinyl alcohol (PVA) and polyvinyl alcohol/chitosan (PVA/Cs) hydrogel networks. Adding appropriate amount of conductor component enables the system to be electrically activated, which leads to achieving the original permanent shape without applying mechanical external force. The PVA/Cs/CNT hydrogel containing 0.25 wt% of CNT, showed electrical conductivity greater than 9 mS cm−1. Because of the presence of CNT, the shape memory behavior of PVA and PVA/Cs hydrogels was improved by 170 and 260%, respectively. The electroactive shape memory nanocomposite hydrogels exhibited complete recovery under indirect stimulation by generating Joule heating in the system.
Dams in the Amazon: The importance of maintaining free‐flowing tributaries for fish reproduction
Authors: Vasconcelos Lilian Paula , Alves Diego Corrêa , da Câmara Luís Fernando , Hahn Lisiane
Published: September 2020

Free‐flowing tributaries are important for the maintenance of fish diversity in dammed systems. In relation to the reproduction of fish species, the role of a free‐flowing tributary was evaluated and compared with that of a dammed tributary downstream of large dams in the Madeira River, one of the main tributaries of the Amazon River.

Two hypotheses were tested: (i) the densities of the ichthyoplankton differ between the dammed and the free‐flowing tributaries; and (ii) the free‐flowing tributary contributes a greater diversity of fish larvae species to the assemblage structure of the main stem than the dammed tributary.

Fish eggs and larvae were sampled at five sites: one in each tributary (Jamari – dammed – and Machado – free‐flowing) and three in the main stem (Madeira River), upstream and downstream from the mouth of each tributary.

Fitted Bayesian models showed that the densities both of eggs and larvae were more than twice as high in the free‐flowing tributary than in the dammed tributary. The results also indicated that the free‐flowing tributary makes a major contribution to the fish assemblage structure of the Madeira River, whereas the dammed tributary does not have a significant influence on the main stem assemblage structure.

The results demonstrate the importance of conservation and maintenance not only of the Machado River but also of other free‐flowing tributaries in dammed basins, especially those basins with high biodiversity, such as the Amazon. Moreover, this study helps inform the decision‐making process regarding the location of new dams, which is critical in fish diversity conservation.
Interactions Between Genome‐Wide Genetic Factors and Smoking Influencing Risk of Systemic Lupus Erythematosus
Authors: Cui Jing , Raychaudhuri Soumya , Karlson Elizabeth W. , Speyer Cameron , Malspeis Susan , Guan Hongshu , Sparks Jeffrey A. , Ni Hongru , Liu Xinyi , Stevens Emma , Williams Jessica N. , Davenport Emma E. , Knevel Rachel , Costenbader Karen H.
Published: September 2020

Objective

To identify interactions between genetic factors and current or recent smoking in relation to risk of developing systemic lupus erythematosus (SLE).

Methods

For the study, 673 patients with SLE (diagnosed according to the American College of Rheumatology 1997 updated classification criteria) were matched by age, sex, and race (first 3 genetic principal components) to 3,272 control subjects without a history of connective tissue disease. Smoking status was classified as current smoking/having recently quit smoking within 4 years before diagnosis (or matched index date for controls) versus distant past/never smoking. In total, 86 single‐nucleotide polymorphisms and 10 classic HLA alleles previously associated with SLE were included in a weighted genetic risk score (wGRS), with scores dichotomized as either low or high based on the median value in control subjects (low wGRS being defined as less than or equal to the control median; high wGRS being defined as greater than the control median). Conditional logistic regression models were used to estimate both the risk of SLE and risk of anti–double‐stranded DNA autoantibody–positive (dsDNA+) SLE. Additive interactions were assessed using the attributable proportion (AP) due to interaction, and multiplicative interactions were assessed using a chi‐square test (with 1 degree of freedom) for the wGRS and for individual risk alleles. Separate repeated analyses were carried out among subjects of European ancestry only.

Results

The mean ± SD age of the SLE patients at the time of diagnosis was 36.4 ± 15.3 years. Among the 673 SLE patients included, 92.3% were female and 59.3% were dsDNA+. Ethnic distributions were as follows: 75.6% of European ancestry, 4.5% of Asian ancestry, 11.7% of African ancestry, and 8.2% classified as other ancestry. A high wGRS (odds ratio [OR] 2.0, P = 1.0 × 10−51 versus low wGRS) and a status of current/recent smoking (OR 1.5, P = 0.0003 versus distant past/never smoking) were strongly associated with SLE risk, with significant additive interaction (AP 0.33, P = 0.0012), and associations with the risk of anti‐dsDNA+ SLE were even stronger. No significant multiplicative interactions with the total wGRS (P = 0.58) or with the HLA‐only wGRS (P = 0.06) were found. Findings were similar in analyses restricted to only subjects of European ancestry.

Conclusion

The strong additive interaction between an updated SLE genetic risk score and current/recent smoking suggests that smoking may influence specific genes in the pathogenesis of SLE.
A Novel RELA Truncating Mutation in a Familial Behçet’s Disease–like Mucocutaneous Ulcerative Condition
Authors: Adeeb Fahd , Dorris Emma R. , Morgan Niamh E. , Lawless Dylan , Maqsood Aqeel , Ng Wan Lin , Killeen Orla , Cummins Eoin P. , Taylor Cormac T. , Savic Sinisa , Wilson Anthony G. , Fraser Alexander
Published: September 2020

Objective

Monogenic Behçet’s disease (BD)–like conditions are increasingly recognized and to date have been found to predominantly involve loss‐of‐function variants in TNFAIP3. This study was undertaken to identify genetic and pathobiologic mechanisms associated with a BD‐like mucocutaneous ulcerative syndrome and neuromyelitis optica (NMO) occurring in 3 generations of an Irish family (n = 5 cases and 5 familial controls).

Methods

Whole‐exome sequencing was used to identify potential pathogenic variants in affected family members and determine segregation between affected and unaffected individuals. Relative v‐rel reticuloendotheliosis viral oncogene homolog A (RELA) expression in peripheral blood mononuclear cells was compared by Western blotting. Human epithelial and RelA−/− mouse fibroblast experimental systems were used to determine the molecular impact of the RELA truncation in response to tumor necrosis factor (TNF). NF‐κB signaling, transcriptional activation, apoptosis, and cytokine production were compared between wild‐type and truncated RELA in experimental systems and patient samples.

Results

A heterozygous cytosine deletion at position c.1459 in RELA was detected in affected family members. This mutation resulted in a frameshift p.His487ThrfsTer7, producing a truncated protein disrupting 2 transactivation domains. The truncated RELA protein lacks a full transactivation domain. The RELA protein variants were expressed at equal levels in peripheral mononuclear cells. RelA−/− mouse embryonic fibroblasts (MEFs) expressing recombinant human RELAp.His487ThrfsTer7 were compared to those expressing wild‐type RELA; however, there was no difference in RELA nuclear translocation. In RelA−/− MEFs, expression of RELAp.His487ThrfsTer7 resulted in a 1.98‐fold higher ratio of cleaved caspase 3 to caspase 3 induced by TNF compared to wild‐type RELA (P = 0.036).

Conclusion

Our data indicate that RELA loss‐of‐function mutations cause BD‐like autoinflammation and NMO via impaired NF‐κB signaling and increased apoptosis.
Information informing design: Information Science research with implications for the design of digital information environments
Authors: Makri Stephann
Published: September 2020

This debut curated “virtual special issue” of JASIST is on the theme of “information informing design.” It comprises several excellent scholarly research articles previously published in JASIST with important implications for the design of digital information environments. It covers articles that motivate the need for Information Science research to inform design and those that have empirically examined information‐related concepts such as information behavior, practices, interaction, and experience and, based on their findings, proposed recommendations or posed questions for design. This article argues that as JASIST exists at the intersection between information, systems, and users, it is natural to want to understand how people engage with information to inform design and, by doing so, Information Science research can build bridges between Information Science and computing disciplines and make contributions that transcend its discipline boundaries. It argues that Information Science research not only has the potential but also the duty to inform the design of future digital information environments.
Effects of radiative forcing on stable boundary layer development and diurnal temperature range over the central Heihe River Basin, China
Authors: Cao Bangjun , Zhu Lingzhi , Zheng Yijing , Du Bing , Kong Yuhui , Sun Xi , Wu Yao , Chen Caili , Zhang Yu
Published: September 2020

Using observations from the Heihe Watershed Allied Telemetry Experimental Research (HiWATER) datasets, the effect of radiative forcing on the development of the stable boundary layer (SBL) and diurnal temperature range (DTR) during summer over the central Heihe River Basin is investigated in this paper. Using a radiative temperature scale based on net longwave radiation (LWnet24), the DTR and the strength of SBL (δTS) are scaled, and the cycle and the year‐to‐year variability before and after scaling are analyzed. The results show that both DTR from air and surface temperatures have a significant correlation with LWnet24, and their correlation coefficients are different over different underlying surfaces. The cycle of DTR from 5‐m air temperature is similar with that of LWnet24. There is only a diurnal cycle in terms of 5‐m air temperature after scaling. Both the trends of the scaled DTR (DTRsc) and the scaled strength of SBL (δTSsc) increase with the growth time of the stable boundary layer (SBL) (τS). The period of τS is similar with that of DTRsc. τS is longer at the oasis site than at the Gobi site, which is related to the oasis effect. In addition, the greater the friction velocity, the smaller the DTRsc and δTSsc. The wind shear enables heat to disperse during SBL.
Predictors of Changes in Daily Activity in Transition‐Age Autistic Youth
Authors: Weiss Jonathan A. , Lai Jonathan K. Y. , Lee Vivian , Lunsky Yona
Published: September 2020

Transitioning into adulthood is fraught with challenges for autistic youth. A greater understanding of the facilitators of community involvement in school and employment during this period is warranted. The current study examines changes in service need and receipt, and the stability of accessing daily structured activities, for autistic young adults over their transition period compared to adolescents and adults that did not enter the transition period. Baseline caregiver survey data were taken from the Canadian Autism Spectrum Disorders Alliance National Autism Needs Assessment Survey in 2014, and caregivers (n = 304) completed the same set of questions in 2017 about sociodemographic factors, clinical need, service receipt and typical weekday activities. Three cohorts were compared: (1) pretransition age youth, (2) transition‐age youth, and (3) young adults who were past transition age. Results suggest that transition‐age youth were found to have a unique set of priority service needs compared to pre transition‐age adolescent and to adult groups, and both transition‐age and adult groups had lower levels of priority service receipt compared to pretransition‐age adolescents. The transition‐age group experienced the greatest loss of structured weekday activity between time points, and were more likely than pretransition‐age adolescents to not have structured weekday activities at Time 2. A recovery of structured daily activity was not observed in young adults. Our results highlight the tumultuous nature of the transition period for autistic youth, which continues into adulthood, and the urgent need for supports during this time. Autism Res 2021, 14: 324–332. © 2020 The Authors. Autism Research published by International Society for Autism Research and Wiley Periodicals LLC.

Lay Summary

This research highlights that autistic young people who are transitioning to adulthood are at greatest risk of losing structured weekday activities, and that once in adulthood, many continue to struggle to obtain meaningful community engagement. These results can help guide the design of adolescent and young adult transition programs.
An optimization framework to identify key management strategies for improving biorefinery performance: a case study of winter barley production
Authors: Kar Saurajyoti , Riazi Bahar , Gurian Patrick L. , Spatari Sabrina , Adler Paul R. , Parton William J.
Published: September 2020

The selection of locations and practices for energy crops requires the economics to be planned and the carbon intensity of the fuel to be assessed. This study develops a framework for selecting near‐optimal cropland sites to minimize the cost to produce a targeted quantity of an energy crop, considering soil properties, fertilizer management, and spatio‐temporal trends in crop yield and soil emissions. DayCent, a biogeochemical model, simulates site‐level crop yield, and soil emissions. As a case study, this framework is applied to a 2.08 × 108 L year−1 capacity barley‐to‐ethanol biorefinery that selects cultivation sites from winter fallow cropland in the mid‐Atlantic region of the USA. The framework implements carbon crediting as per California's Low Carbon Fuel Standard. Our analysis finds the biorefinery's strategy on co‐products significantly influences its life‐cycle carbon intensity ranging between 0.74 gCO2e MJ−1 for all co‐product use and 59 gCO2e MJ−1 for no co‐product use. Coastal counties in Delaware show low soil emission and high yield, but higher transportation distances increase the carbon intensity of these distant croplands. When co‐products are used, the least intensive fertilizer management with fertilizer applications in spring is identified as the cost‐optimized choice for the biorefinery. It is also the option economically favored by growers, suggesting that detailed monitoring of these practices might not be needed to assure the adoption of low‐emission cultivation practices. However, the framework might demonstrate different results for other biofuel‐crop scenarios or different locations. The framework presented can assess the performance of a biorefinery prospectively and improve investors’ confidence in the biofuel industry. © 2020 Society of Chemical Industry and John Wiley & Sons, Ltd.
Prevalence of birth defects among infants with neonatal abstinence syndrome in Illinois, 2015–2016
Authors: Fornoff Jane , Sandidge Theresa
Published: September 2020

Background

Opioid use has reached historically high levels across the United States and infants exposed during pregnancy are at risk of developing a drug withdrawal syndrome called neonatal abstinence syndrome (NAS). The prevalence of birth defects among Illinois infants exhibiting NAS has not been estimated.

Methods

We linked birth certificate data for Illinois‐resident infants born in Illinois in 2015 or 2016 to previously collected NAS and Adverse Pregnancy Outcome Reporting System birth defect data. We examined the prevalence of selected specific birth defects and of newborn infants with one or more of the National Birth Defects Prevention Network's (NBDPN) birth defects, comparing infants with and without NAS. We used logistic regression to estimate the odds ratio for having one or more NBDPN birth defects in infants with and without NAS, after adjusting for other risk factors.

Results

Of 302,043 Illinois‐resident births, 899 (3.0/1,000 live births) had NAS, and 4,250 (140.7/10,000 live births) had one or more NBDPN birth defect. Infants with an NBDPN birth defect were 1.9 (95% CI [1.3, 2.9]) times more likely to have developed NAS at delivery, and specifically, there was a higher prevalence of ventricular septal defect, club foot, and oral cleft, among infants with NAS when compared to those born without.

Conclusions

Elevated prevalence rates and odds ratios add to the growing evidence of an association between NAS and birth defects. Other studies have found similar associations between opioid exposure and the birth defects identified in this analysis.
Physical activity and gestational weight gain predict physiological and perceptual responses to exercise during pregnancy
Authors: Dobson Kayla L. , da Silva Danilo F. , Dervis Sheila , Mohammad Shuhiba , Nagpal Taniya S. , Adamo Kristi B.
Published: September 2020

Background

Exercise is known to improve the health of the pregnant woman and her child. Studies that have evaluated physiological parameters during prenatal exercise have conflicting results. Better understanding of these physiological responses can modify exercise prescriptions, safety, and monitoring strategies. We examined the association between age, prepregnancy body mass index (BMI), gestational weight gain (GWG), and physical activity (PA) levels, factors that may influence a change in physiological (HR, VO2 responses) and perceptual (RPE) responses to acute exercise throughout pregnancy.

Methods

Twenty‐two healthy pregnant women (31.4 ± 3.7 years) performed a Submaximal incremental Walking Exercise Test (SWET). Early‐ (13–18 weeks), mid‐ (24–28 weeks), and late‐pregnancy (34–37 weeks) were compared. VO2 (L/min; ml/kg/min), HR (bpm), and RPE were collected at the end of each test stage. PA was determined by accelerometry. We associated PA levels, GWG, prepregnancy BMI, and age with HR, RPE, and VO2 responses.

Results

HR, RPE, and absolute VO2 were higher in late‐pregnancy compared to earlier time points (p < .05; η2 = 0.299–0.525). Regression models were built for HR (all time points), RPE (early‐ and late‐pregnancy), and VO2 (L/min; late‐pregnancy). HR (late‐pregnancy) was predicted by time in vigorous PA, GWG, age, and prepregnancy BMI (r2 = 0.645; SEE = 5.84). RPE (late‐pregnancy) was predicted by sedentary time, GWG, prepregnancy BMI, and age (r2 = 0.662; SEE = 1.21).

Conclusion

Physiological/perceptual responses were higher in late‐pregnancy compared to other time points and associated with combined PA, GWG, prepregnancy BMI, and age. These findings can be used to modify exercise prescriptions and designs for future PA interventions in pregnant women.
Modeling of an immune response: Queuing network analysis of the impact of zinc and cadmium on macrophage activation
Authors: Nitz Marissa , Smith Deandra , Wysocki Beata , Knoell Daren , Wysocki Tadeusz
Published: September 2020

Chronic obstructive pulmonary disease is characterized by progressive, irreversible airflow obstruction resulting from an abnormal inflammatory response to noxious gases and particles. Alveolar macrophages rely on the transcription factors, nuclear factor κB and mitogen‐activated protein kinase, among others, to facilitate the production of inflammatory mediators designed to help rid the lung of foreign pathogens and noxious stimuli. Building a kinetic model using queuing networks, provides a quantitative approach incorporating an initial number of individual molecules along with rates of the reactions in any given pathway. Accordingly, this model has been shown useful to model cell behavior including signal transduction, transcription, and metabolic pathways. The aim of this study was to determine whether a queuing theory model that involves lipopolysaccharide‐mediated macrophage activation in tandem with changes in intracellular Cd and zinc (Zn) content or a lack thereof, would be useful to predict their impact on immune activation. We then validate our model with biologic cytokine output from human macrophages relative to the timing of innate immune activation. We believe that our results further prove the validity of the queuing theory approach to model intracellular molecular signaling and postulate that it can be useful to predict additional cell signaling pathways and the corresponding biological outcomes.
Students' use of chemistry core ideas to explain the structure and stability of DNA
Authors: Roche Allred Zahilyn D. , Farias Anthony J. , Kararo Alex T. , Parent Kristin N. , Matz Rebecca L. , Underwood Sonia M.
Published: September 2020

Students tend to think of their science courses as isolated and unrelated to each other, making it difficult for them to see connections across disciplines. In addition, many existing science assessments target rote memorization and algorithmic problem‐solving skills. Here, we describe the development, implementation, and evaluation of an activity aimed to help students integrate knowledge across introductory chemistry and biology courses. The activity design and evaluation of students' responses were guided by the Framework for K‐12 Science Education as the understanding of core ideas and crosscutting concepts and the development of scientific practices are essential for students at all levels. In this activity, students are asked to use their understanding of noncovalent interactions to explain (a) why the boiling point differs for two pure substances (chemistry phenomenon) and (b) why temperature and base pair composition affects the stability of DNA (biological phenomenon). The activity was implemented at two different institutions (N = 441) in both introductory chemistry and biology courses. Students' overall performance suggests that they can provide sophisticated responses that incorporate their understanding of noncovalent interactions and energy to explain the chemistry phenomenon, but have difficulties integrating the same knowledge to explain the biological phenomenon. Our findings reinforce the notion that students should be provided with opportunities in the classroom to purposefully practice and support the use and integration of knowledge from multiple disciplines. Students' evaluations of the activity indicated that they found it to be interesting and helpful for making connections across disciplines.
Teaching virtual protein‐centric CUREs and UREs using computational tools
Authors: Bell Anthony , Christian Laura , Hecht David , Huisinga Kathryn , Rakus John , Bell Ellis
Published: September 2020

Readily available, free, computational approaches, adaptable for topics accessible for first to senior year classes and individual research projects, emphasizing contributions of noncovalent interactions to structure, binding and catalysis were used to teach Course‐based Undergraduate Research Experiences that fulfil generally accepted main CURE components: Scientific Background, Hypothesis Development, Proposal, Experiments, Teamwork, Data Analysis of quantitative data, Conclusions, and Presentation.
Neural and physiological relations observed in musical beat and meter processing
Authors: Zhao T. Christina , Kuhl Patricia K.
Published: September 2020

Introduction

Music is ubiquitous and powerful in the world's cultures. Music listening involves abundant information processing (e.g., pitch, rhythm) in the central nervous system and can also induce changes in the physiology, such as heart rate and perspiration. Yet, previous studies tended to examine music information processing in the brain separately from physiological changes. In the current study, we focused on the temporal structure of music (i.e., beat and meter) and examined the physiology, neural processing, and, most importantly, the relation between the two areas.

Methods

Simultaneous MEG and ECG data were collected from a group of adults (N = 15) while they passively listened to duple and triple rhythmic patterns. To characterize physiology, we measured heart rate variability (HRV), indexing the parasympathetic nervous system function (PSNS). To characterize neural processing of beat and meter, we examined the neural entertainment and calculated the beat‐to‐meter ratio to index the relation between beat‐level and meter‐level entrainment. Specifically, the current study investigated three related questions: (a) whether listening to musical rhythms affects HRV; (b) whether the neural beat‐to‐meter ratio differed between metrical conditions, and (c) whether neural beat‐to‐meter ratio is related to HRV.

Results

Results suggest that while at the group level, both HRV and neural processing are highly similar across metrical conditions, at the individual level, neural beat‐to‐meter ratio significantly predicts HRV, establishing a neural–physiological link.

Conclusion

This observed link is discussed under the theoretical “neurovisceral integration model,” and it provides important new perspectives in music cognition and auditory neuroscience research.