bluuebunny/crossref_metadata_2025_split huggingface dataset:
Effect of Phosphorylation on the Structural Behaviour of Peptides Derived from the Intrinsically Disordered C‐Terminal Domain of Histone H1.0
Authors: Chaves‐Arquero Belén , Pérez‐Cañadillas José M. , Jiménez M. Angeles 
Published: February 2020

AbstractTo investigate the structural impact of phosphorylation on the human histone H1.0 C‐terminal domain, we performed NMR structural studies of model peptides containing a single phosphorylation site: T118‐H1.0 (T118PKK motif) and T140‐H1.0 (T140PVK motif). Both model peptides are mainly disordered in aqueous solution in their non‐phosphorylated and phosphorylated forms, but become structured in the presence of trifluoroethanol. The peptides T118‐H1.0 and pT118‐H1.0 contain two helical regions, a long amphipathic α helix spanning residues 104–115 and a short α/310 helix (residues 119–123), that are almost perpendicular in T118‐H1.0 but have a poorly defined orientation in pT118‐H1.0. Peptides T140‐H1.0 and pT140‐H1.0 form very similar α helices between residues 141–147. The TPKK and TPVK motifs show the same backbone conformation, but differ in their side‐chain contacts; the Thr and pThr side chains interact with the i+2 Lys side chain in the TPKK motif, and with the i+3 Lys side chain in the TPVK motif. The pT phosphate group in pT118‐H1.0 and pT140‐H1.0 has pKa values below the intrinsic values, which can be explained by non‐specific charge–charge interactions with nearby Lys. The non‐polar Val in the TPVK motif accounts for the pT140 pKa being closer to the intrinsic pKa value than the pT118 pKa. Altogether, these results validate that minimalist strategies using model peptides can provide structural details difficult to obtain in short‐lived intrinsically disordered proteins and domains.
Tetrathiafulvalene‐Fused Heterabuckybowl: Protonation‐Induced Electron Transfer and Self‐Sensitized Photooxidation
Authors: Liu Lei , Yan Chaoxian , Li Yecheng , Liu Zhe , Yuan Chengshan , Zhang Hao‐Li , Shao Xiangfeng 
Published: February 2020

AbstractThe electron donor tetrathiafulvalene (D1) was fused onto the electron‐rich heterabuckybowl trichalcogenasumanene (D2) through an electron‐deficient pyrazine unit (A) to give 1 c, 1 d, 2 c, and 2 d, featuring the D1–A–D2 structure. Both D1 and D2 play a pivotal role in intramolecular charge‐transfer (ICT) transitions, consequently 1 c, 2 d, 2 c, and 2 d show a broad ICT band at 450–720 nm in steady state. They exhibit two charge‐separated transient states, CS1 and CS2, that appear in sequence. CS1 has a short lifetime (542 fs), and the D1 moiety on CS1 is in the radical cation state with an absorption maximum (λmax) at 889 nm. CS1 then converts into CS2 (λmax, 1105 nm) through an ICT between D1.+ and D2, affording D1(1−δ).+ and D2δ.+. Compounds 1 c, 1 d, 2 c, and 2 d show protonation‐induced intramolecular electron transfer that leads to absorption at λ=700–1300 nm. Owing to the existence of an electron‐rich C=C bond on the D1 moiety and in situ generation of 1O2 by the pyrazine‐fused D2 moiety, compounds 1 c, 1 d, 2 c, and 2 d display self‐sensitized photooxidation in 50 s.
Copper‐Catalyzed Oxidative Benzylic C(sp3)−H Cyclization for the Synthesis of β‐Lactams
Authors: Nozawa‐Kumada Kanako , Saga Satoshi , Matsuzawa Yuta , Hayashi Masahito , Shigeno Masanori , Kondo Yoshinori 
Published: February 2020

Abstractβ‐Lactams are important structural motifs because of their ubiquity in natural products and pharmaceuticals. We report herein a Cu‐catalyzed intramolecular oxidative C(sp3)−H amidation for the synthesis of β‐lactams using tBuOOtBu. This method is based on Kharasch–Sosnovsky amidation and does not require prefunctionalization of C(sp3)−H bonds or the installation of a directing group, thereby allowing for the straightforward synthesis of β‐lactams. Our intramolecular functionalization protocol can be extended to diverse benzylic C(sp3)−H bonds and shows excellent functional‐group tolerance.
A Study of Magnetic Relaxation in Dysprosium(III) Single‐Molecule Magnets
Authors: Ding You‐Song , Han Tian , Zhai Yuan‐Qi , Reta Daniel , Chilton Nicholas F. , Winpenny Richard E. P. , Zheng Yan‐Zhen 
Published: February 2020

AbstractAlthough the development of single‐molecule magnets (SMMs) is rapid, there are only two families of high energy barrier (Ueff) dysprosium(III) SMMs known so far: the cyclopentadienyl (Cp) family with a sandwich structure and the pentagonal‐bipyramidal (PB) family with D5h symmetry. These high‐barrier SMMs, which usually possess Ueff>500 cm−1 allow the separate study of the four magnetic relaxation paths, namely, direct, quantum tunnelling, Raman and Orbach processes, in detail. Whereas the first family is chemically more challenging to modify the Cp rings, it is shown herein that the latter family, with the common formulae [DyX1X2(Leq)5]+, such as X1/X2=−OCMe3, −OSiMe3, −OPh, Cl− or Br−; Leq=THF/pyridine/4‐methylpyridine, can be readily fine‐tuned with a range of axial and equatorial ligands by simple substitution reactions. This allows unambiguous confirmation that the Ueff mainly depends on the identity of X1 and X2, rather than on Leq. More importantly, the fitted parameters are barrier dependent. If X1 is an O donor and X2 is a halide, 500<Ueff<600 cm−1, log τ0avg (s)=−10.66, log Cavg (s−1 K−n)= −5.05, navg=4.1 and TH=9 K (in which τ0 is the pre‐exponential factor for the Orbach relaxation process, C and n are parameters used to describe Raman relaxation, and TH is the highest temperature at which magnetic hysteresis is observed). For cases in which both X1 and X2 are O donors, 900<Ueff<1300 cm−1, log τ0avg (s)=−11.63, log Cavg (s−1 K−n)= −6.03, navg=4.1 and 18<TH<25 K. Based on these results, it can be further concluded that Ueff not only has a linear correlation to the axial Dy−X bond lengths, but also to TH for these PB SMMs. This represents the first systematic study of a family of lanthanide SMMs and derives the first magneto‐structural correlation in Dy SMMs.
A Silylene–Germylene Molecule Containing a SiI−GeI Single Bond
Authors: Qin Yingying , Zheng Gang , Guo Yan , Gao Fangfang , Ma Jiani , Sun Wei , Xie Gang , Chen Sanping , Wang Yaoyu , Sun Huaming , Li Anyang , Wang Wenyuan 
Published: February 2020

AbstractThe first isolable silylene–germylene complex 5 was assembled by a salt metathesis reaction between the germylene anion 3 and the N‐heterocyclic chlorosilylene 4, and structurally characterized. The central structure of 5 demonstrates a remarkable gauche‐bent geometry with the silylene and germylene units, which are interconnected by a Si−Ge bond with a length of 2.4498(9) Å. This value is not only perceptibly longer than the distances known in doubly bonded germasilenes, and also slightly longer than those in germylsilanes. The DFT calculations on 5 confirmed a nearly nonpolar SiI−GeI single‐bond nature and its bonding orbital, as well as the aromaticity of the C3NGe‐rings in 3 and 5. The latter increases the molecular stability of 3 and 5, and makes the preparation of silylene–germylene complex 5 a reality.
Villains or heroes? The raison d'être of viruses
Authors: Watanabe Tokiko , Kawaoka Yoshihiro 
Published: February 2020

AbstractThe relationship between humans and viruses has a long history. Since the first identification of viruses in the 19th century, we have considered them to be ‘pathogens’ and have studied their mechanisms of replication and pathogenicity to combat the diseases that they cause. However, the relationships between hosts and viruses are various and virus infections do not necessarily cause diseases in their hosts. Rather, recent studies have shown that viral infections sometimes have beneficial effects on the biological functions and/or evolution of hosts. Here, we provide some insight into the positive side of viruses.
The relationship between glycaemic variability and cardiovascular autonomic dysfunction in patients with type 1 diabetes: A systematic review
Authors: Helleputte Simon , De Backer Tine , Lapauw Bruno , Shadid Samyah , Celie Bert , Van Eetvelde Birgit , Vanden Wyngaert Karsten , Calders Patrick 
Published: February 2020

AbstractRigorous glycaemic control—reflected by low HbA1c goals—is of the utmost importance in the prevention and management of complications in patients with type 1 diabetes mellitus (T1DM). However, previous studies suggested that short‐term glycaemic variability (GV) is also important to consider as excessive glucose fluctuations may have an additional impact on the development of diabetic complications. The potential relationship between GV and the risk of cardiovascular autonomic neuropathy (CAN), a clinical expression of cardiovascular autonomic dysfunction, is of increasing interest. This systematic review aimed to summarize existing evidence concerning the relationship between GV and cardiovascular autonomic dysfunction in T1DM. An electronic database search of Medline (PubMed), Web of Science and Embase was performed up to October 2019. There were no limits concerning year of publication. Methodological quality was evaluated using the Newcastle Ottawa Scale for observational studies. Six studies (four cross‐sectional and two prospective cohorts) were included. Methodological quality of the studies varied from level C to A2. Two studies examined the association between GV and heart rate variability (HRV), and both found significant negative correlations. Regarding cardiovascular autonomic reflex tests (CARTs), two studies did not, while two other studies did find significant associations between GV parameters and CART scores. However, associations were attenuated after adjusting for covariates such as HbA1c, age and disease duration. In conclusion, this systematic review found some preliminary evidence supporting an association between GV and cardiovascular autonomic dysfunction in T1DM. Hence, uncertainty remains whether high GV can independently contribute to the onset or progression of CAN. The heterogeneity in the methodological approach made it difficult to compare different studies. Future studies should therefore use uniformly evaluated continuous glucose monitoring‐derived parameters of GV, while standardized assessment of HRV, CARTs and other potential cardiac autonomic function parameters is needed for an unambiguous definition of CAN.
Variations in aroma and specific flavor in strawberry under different colored light‐quality selective plastic film
Authors: Peng Xin , Wang Bin , Wang Xile , Ni Binbin , Zuo Zhaojiang 
Published: February 2020

AbstractStrawberry aroma is beneficial to the quality of the fruits and derived foods, as well as consumer health. Light quality affects strawberry aroma emission, which can be conveniently supplied by colored light‐quality selective plastic films. To produce high‐aroma strawberry by using optical colored light‐quality selective plastic film, the aroma emission and key gene expression were investigated under transparent (T), red (R), yellow (Y), green (G), blue (B), and purple (P) films. Moreover, the content of sugar, soluble proteins, and anthocyanins as well as total titratable acidity was also investigated. Strawberry released an abundance of aroma, mainly including esters, terpenoids, alkanes, alcohols, acids, aldehydes, and ketones. T, R, and Y films increased FaAAT (alcohol acyltransferase) expression to promote ester emission. Among strawberry aroma components, trans‐nerolidol showed the maximum emission amount. R film promoted its emission by increasing FaNES1 (nerolidol synthase) expression. Meanwhile, R film was also beneficial to the accumulation of reducing sugar, sucrose, total sugar, anthocyanins, and soluble proteins, and total titratable acidity. Therefore, high‐aroma strawberry can be produced by using R light selective plastic film, with increasing fruit chemical properties.
OPTIMIZED IRRIGATION SCHEDULING USING SWAT FOR IMPROVED CROP WATER PRODUCTIVITY
Authors: Padhiary Jagadish , Swain Janaki Ballav , Patra Kanhu charan 
Published: February 2020

AbstractThe agricultural sector is the largest consumer of the water resources potential of India. The ever‐increasing demand for this finite resource has led to water shortage in the Anandapur sub‐basin of the Baitarani River basin, which comes under the hot and subhumid region of India. The yield of maize, green gram and winter wheat in the basin was simulated for the Rabi season (October–February) using SWAT, considering both rainfed and irrigated scenarios. As observed, water stress progressively increased with a shift in the sowing period of crops from 15 October to 5 November at an interval of 10 days. In the present work, irrigation was scheduled considering the early sowing period, i.e. 15 October. Model performance was evaluated in terms of Nash–Sutcliffe efficiency (NSE), coefficient of determination (R2) and percentage bias (PBIAS). The performance of the model was found to be satisfactory for crop yield simulation during the calibration and validation periods. An optimal irrigation strategy was analysed considering three irrigation settings, i.e. S2 (sufficient irrigation), S3 (50% depletion of available water content, i.e. AWC) and S4 (70% depletion of AWC). The reduction in crop yield in S4 (deficit irrigation) was found to be relatively insignificant compared to full irrigation under scenario S2. © 2020 John Wiley & Sons, Ltd.
Affectivity in schizophrenia: Its relations with functioning, quality of life, and social support satisfaction
Authors: Pinho Lara G. , Pereira Anabela , Chaves Cláudia , Sequeira Carlos , Sampaio Francisco , Correia Tânia , Gonçalves Amadeu , Ferré‐Grau Carme 
Published: February 2020

AbstractObjectiveTo evaluate the relationship between affectivity and sociodemographic and clinical characteristics, quality of life, functioning, and social support satisfaction in schizophrenia.MethodCross‐sectional study of a sample of 282 schizophrenic patients. An interview was performed using a sociodemographic and clinical questionnaire and scales to evaluate positive and negative affect, quality of life, social support satisfaction, and functioning.ResultsParticipants' employment status, gender, whether they smoked, hospitalization in the last year, antidepressant medication and benzodiazepines, quality of life, functioning, and satisfaction with social support had relationships with positive or negative affect.ConclusionThis study provides further understanding of the factors related to affectivity in schizophrenia. More studies are needed to prove these relations and their effects on rehabilitation in people with schizophrenia.
Splenic T1ρ as a noninvasive biomarker for portal hypertension
Authors: Hectors Stefanie J. , Bane Octavia , Stocker Daniel , Carbonell Guillermo , Lewis Sara , Kennedy Paul , Schiano Thomas D. , Thung Swan , Fischman Aaron , Taouli Bachir 
Published: February 2020

BackgroundThere is a need for noninvasive methods for the diagnosis and monitoring of portal hypertension (PH).PurposeTo 1) assess the correlation of liver and spleen T1 and T1ρ measurements with portal pressures in patients with chronic liver disease, and 2) to compare the diagnostic performance of the relaxation parameters with radiological assessment of PH.Study TypeProspective.SubjectsTwenty‐five patients (M/F 16/9, mean age 56 years, range 21–78 years) undergoing portal pressure (hepatic venous pressure gradient [HVPG]) measurements.Field Strength/Sequence1.5T abdominal MRI scan, including T1ρ and T1 mapping.AssessmentLiver and spleen T1ρ and T1, radiological PH score, and (normalized) spleen length were evaluated.Statistical TestsSpearman correlation of all MRI parameters with HVPG was assessed. The diagnostic performance of the assessed parameters for prediction of PH (HVPG ≥5 mmHg) and clinically significant PH (CSPH, HVPG ≥10 mmHg) was determined by receiver operating characteristic (ROC) analysis.ResultsThe mean HVPG measurement was 7.8 ± 5.3 mmHg (PH, n = 18 [72%] including CSPH, n = 9 [36%]). PH score, (normalized) spleen length and spleen T1ρ significantly correlated with HVPG, with the strongest correlation found for spleen T1ρ (r = 0.613, P = 0.001). Spleen T1ρ was the only parameter that showed significant diagnostic performance for assessment of PH (area under the curve [AUC] 0.817, P = 0.015) and CSPH (AUC = 0.778, P = 0.024). Normalized spleen length also showed significant diagnostic performance for prediction of CSPH, with a slightly lower AUC (= 0.764, P = 0.031). The radiological PH score, T1ρ and T1 of the liver and T1 of the spleen, did not show significant diagnostic performance for assessment of CSPH (P > 0.075).Data ConclusionSpleen T1ρ showed a significant correlation with portal pressure and showed improved diagnostic performance for prediction of CSPH compared to radiological assessment. These initial results need confirmation in a larger cohort.Level of Evidence: 1Technical Efficacy Stage: 2J. Magn. Reson. Imaging 2020;52:787–794.
A decade‐long temporal analyses of human group‐A rotavirus among children with gastroenteritis: Prevaccination scenario in West Bengal, eastern India
Authors: Chawla‐Sarkar Mamta , Banerjee Anindita , Lo Mahadeb , Mitra Suvrotoa , Okamoto Keinosuke , Deb Alok , Dutta Shanta 
Published: February 2020

AbstractDespite the significant reduction in the global infantile death toll due to rotaviral diarrhea, India still contributes substantially to rotavirus‐related hospitalization as well as mortality rates. The rotavirus surveillance study conducted from 2008 through 2017 among children (≤5 years) with moderate to severe gastroenteritis seeking healthcare facilities at two hospitals in eastern India, revealed a change in the proportion of rotavirus positivity, seasonality, and age‐group specificity along with the cycling of different usual and unusual genotypes in this endemic setting. G1 strains predominated during 2008‐2010, while G2 and G9 genotypes eventually upsurged during 2011‐2013. G1 strains re‐established their lead during 2013‐2015, while G3 emerged for the first time in eastern India in 2015 and rooted itself as the cardinal strain 2016 onwards. Evolutionary analyses of all the predominant genotypes (G1, G2, G3, and G9) revealed that they were mostly phylogenetically distant to the rotavirus vaccine strains as depicted in the phylogenetic dendrogram. These decade‐long epidemiological studies during the pre‐vaccination period in West Bengal (eastern India) underscore the cocirculation of multiple rotavirus genotypes in addition to sporadic occurrence of zoonotic strains like G10P[6] and G11P[25].
Assessing patient perceptions of cytomegalovirus infection in pregnancy
Authors: Siegel Anne M. , Clinton Chelsea M. , Post Annalisa L. , Truong Tracy , Pieper Carl F. , Hughes Brenna L. 
Published: February 2020

AbstractPregnant women impacted by cytomegalovirus (CMV) make clinical decisions despite uncertain outcomes. Intolerance of uncertainty score (IUS) is a validated measure of tendency for individuals to find unacceptable that a negative event might occur. We investigated patient perceptions of CMV infection during pregnancy and correlated IUS and knowledge with decision‐making. Electronic questionnaire was sent to women from July to August 2017. The questionnaire evaluated knowledge of CMV, IUS, and responses regarding management to three clinical scenarios with escalating risk of CMV including choices for no further testing, ultrasound, amniocentesis, or abortion. For each scenario, logistic regression was used to model IUS on responses. A total of 815 women were included. The majority of participants was white (63.1%) and 42% had a postgraduate degree. Over 70% reported that they had not previously heard of CMV. In the scenario with only CMV exposure, participants with increasing IUS were more likely to choose abortion (odds ratio [OR]  =  1.04; 95% confidence interval [CI]: 1.01, 1.06) and no further testing (OR  =  0.97; 95% CI: 0.95, 0.99). In the scenario with mild ultrasound findings in setting of CMV exposure, increasing IUS was associated with higher odds of choosing no further testing (OR = 0.97; 95% CI, 0.94, 0.99). No significant association was observed between IUS and responses in the scenario with severe ultrasound abnormalities in setting of CMV exposure. The majority of patients had no knowledge of CMV. Higher IUS was associated more intervention in low severity scenarios, but in severe scenarios, IUS was not associated with participants' choices.
Posttraumatic Stress Disorder Symptom Network Structures: A Comparison Between Men and Women
Authors: Gay Natalie G. , Wisco Blair E. , Jones Eric C. , Murphy Arthur D. 
Published: February 2020

AbstractThis study estimated gender differences in the posttraumatic stress disorder (PTSD) symptom network structure (i.e., the unique associations across symptoms) using network analysis in a Latin American sample. Participants were 1,104 adults, taken from epidemiological studies of mental health following natural disasters and accidents in Mexico and Ecuador. Symptoms of DSM‐IV PTSD were measured dichotomously with the Spanish version of the Composite International Diagnostic Interview. We estimated the PTSD symptom network of the full sample and in male and female subsamples as well as indices of centrality, the stability and accuracy of the modeled networks, and communities of nodes within each network. The male and female networks were compared statistically using the Network Comparison Test (NCT). Results indicated strength centrality was the only stable centrality measure, with correlation stability (CS) coefficients of .59, .28, and .44 for the full, male, and female networks, respectively. We found the most central symptoms, measured by strength centrality, were loss of interest and flashbacks for men; and concentration impairment, avoiding thoughts/feelings, and physiological reactivity for women. The NCT revealed that the global structure (M = 0.84), p = .704, and global strength (S = 5.04), p = .556, of the male and female networks did not differ significantly. Although some gender differences in the most central symptoms emerged, thus offering some evidence for gender differences pending replication in larger samples, on the whole, our results suggest that once PTSD develops, the way the symptoms are associated does not differ substantially between men and women.
Effect of relevant factors on radiation‐induced nasopharyngeal ulcer in patients with primary nasopharyngeal carcinoma treated with intensity‐modulated radiation therapy
Authors: Fei Zhaodong , Chen Taojun , Qiu Xiufang , Chen Chuanben 
Published: February 2020

AbstractObjectiveTo analyze the correlation between relevant factors and radiation‐induced nasopharyngeal ulcer (RINU) in primary nasopharyngeal carcinoma (NPC) treated with intensity‐modulated radiation therapy (IMRT).MethodsClinical data were collected for 599 patients with newly diagnosed NPC who had completed IMRT. The entire cohort was randomly divided into two subgroups. The relationship between RINU and IMRT dose‐volume were statistically analyzed with ROC curves and the Chi‐square test. Nutritional status during and after treatment was compared between patients with vs without RINU.ResultsThe results obtained showed that dose‐volume had no effect on the incidence of RINU (P > .05). Nutrition‐related parameters differed significantly between patients with vs without RINU (P < .05).ConclusionThe results obtained show that the incidence of RINU is not related to IMRT dose‐volume in the treatment of primary NPC. The incidence of RINU was found to be related to nutritional status during and after radiation therapy.Level of Evidence2a