bluuebunny/crossref_metadata_2025 huggingface dataset:
Adapting family‐based treatment for paediatric obesity: A randomized controlled pilot trial
Authors: Loeb Katharine L. , Le Grange Daniel , Celio Doyle Angela , Crosby Ross D. , Glunz Catherine , Laraque‐Arena Danielle , Hildebrandt Thomas , Bacow Terri , Vangeepuram Nita , Gault Allison
Published: July 2019

Objective

This pilot study aimed to refine and test an adaption of family‐based treatment (FBT) for eating disorders that addressed the distinct clinical needs of adolescents with overweight or obesity in the absence of eating disorder pathology. Our hypothesis was that FBT for paediatric obesity (FBT‐PO) would be feasible to implement and superior to a nutrition education counselling (NEC) condition delivered to both parents and patients, thereby controlling for key information dissemination across groups while manipulating active therapeutic content and strategy.

Method

Seventy‐seven adolescents were randomized to FBT‐PO or NEC across two sites.

Results

Results supported our core prediction, in that weight status among adolescent study participants receiving FBT‐PO remained stable while increasing among participants randomized to NEC. Attrition was high in both conditions.

Conclusions

FBT‐PO, while not seeming to yield a marked decrease in body mass index z‐score, may arrest an otherwise‐occurring weight‐gain trajectory for these adolescents. This efficacy finding is consistent with the overall PO literature supporting parental involvement in the treatment of PO. Future research efforts should address retention in FBT‐PO.
Functionalized Biochar/Clay Composites for Reducing the Bioavailable Fraction of Arsenic and Cadmium in River Sediment
Authors: Wang Xiaohua , Gu Yanling , Tan Xiaofei , Liu Yunguo , Zhou Yahui , Hu Xinjiang , Cai XiaoXi , Xu Weihua , Zhang Chen , Liu Shaoheng
Published: July 2019

Biochar has frequently been used for the treatment of heavy metal pollution in water and soil; its effect on contaminated sediments requires further research. To improve the ability of biochar to immobilize heavy metals in sediment, we prepared a functionalized biochar/attapulgite composite by pyrolysis of the clay attapulgite and zinc chloride–pretreated rice straw biomass. Compared with the original biochar, the biochar/attapulgite composite had a large increase in specific surface area, pore volume, oxygen-containing functional groups, and cation exchange capacity. Biochar effectively improved the dispersibility of attapulgite as a matrix. The results showed that the biochar/attapulgite composite effectively reduced the bioavailable fraction of arsenic (As) and cadmium (Cd) in river sediment, which was a great improvement compared with the raw biochar. After the sediment was treated with different biochar/attapulgite composites, the concentrations of As and Cd in the overlying water and the porewater, and the content of acid-extractable and toxicity characteristic leaching procedure (TCLP)-extractable As and Cd in the solid phase of the sediment decreased significantly. Both zinc chloride activation and attapulgite improved As and Cd immobilization in sediment when we used the biochar/attapulgite composite. The results suggest that biochar/attapulgite composite can be used as an efficient in situ sorbent amendment to improve the heavy metal immobilization ability of the sediment. Environ Toxicol Chem 2019;38:2337–2347. © 2019 SETAC.
Enzymatic hydrolysis of lupin protein isolates—Changes in the molecular weight distribution, technofunctional characteristics, and sensory attributes
Authors: Schlegel Katharina , Sontheimer Katharina , Hickisch Andrea , Wani Ali Abas , Eisner Peter , Schweiggert‐Weisz Ute
Published: July 2019

Enzymatic hydrolysis of lupin protein isolates (LPI; Lupinus angustifolius L.) was performed with nine different protease preparations to investigate their effect on technofunctionality, sensory properties, and the integrity of the proteins to estimate the reduction of the immunoreactivity. Alcalase 2.4 L, papain, and pepsin were most effective in the degradation of the α‐ and β‐conglutin examined by SDS–PAGE analysis, although the degree of hydrolysis only slightly increased. The technofunctional properties of LPI—solubility, emulsifying, and foaming activity—were improved by most of the proteolytic enzymes with the most impressive increase from 980% foam activity for LPI up to 3,614% foam activity for pepsin hydrolysate. The formation of bitterness, most likely linked to generation of bitter peptides, was pronounced in the Alcalase hydrolysate, while the other hydrolysates did not show an extensive increase in bitterness compared to the LPI. Other sensory attributes of the hydrolysates—with the exception of Alcalase treatment—were also very similar to the LPI. The results of this study show the potential of enzymatic degradation of LPI to modify the IgE‐reacting polypeptides and to improve the technofunctionality of the isolates and therefore their use as food ingredients.
Castration induces satellite cell activation that contributes to skeletal muscle maintenance
Authors: Klose Alanna , Liu Wenxuan , Paris Nicole D. , Forman Sophie , Krolewski John J. , Nastiuk Kent L. , Chakkalakal Joe V.
Published: July 2019

Aims

Sarcopenia, the age‐related loss of skeletal muscle, is a side effect of androgen deprivation therapy (ADT) for prostate cancer patients. Resident stem cells of skeletal muscle, satellite cells (SCs), are an essential source of progenitors for the growth and regeneration of skeletal muscle. Decreased androgen signaling and deficits in the number and function of SCs are features of aging. Although androgen signaling is known to regulate skeletal muscle, the cellular basis for ADT‐induced exacerbation of sarcopenia is unknown. Furthermore, the consequences of androgen deprivation on SC fate in adult skeletal muscle remain largely unexplored.

Methods and results

We examined SC fate in an androgen‐deprived environment using immunofluorescence and fluorescence‐activated cell sorting (FACS) with SC‐specific markers in young castrated mice. To study the effects of androgen deprivation on SC function and skeletal muscle regenerative capacity, young castrated mice were subjected to experimental regenerative paradigms. SC‐derived‐cell contributions to skeletal muscle maintenance were examined in castrated Pax7CreER/+; ROSA26mTmG/+ mice. SCs were depleted in Pax7CreER/+; ROSA26DTA/+ mice to ascertain the consequences of SC ablation in sham and castrated skeletal muscles. Confocal immunofluorescence analysis of neuromuscular junctions (NMJs), and assessment of skeletal muscle physiology, contractile properties, and integrity were conducted. We found castration led to SC activation, however this did not result in a decline in SC function or skeletal muscle regenerative capacity. Surprisingly, castration induced SC‐dependent maintenance of young skeletal muscle. The functional dependence of skeletal muscles on SCs in young castrated mice was demonstrated by an increase in SC‐derived‐cell fusion within skeletal muscle fibers. SC depletion was associated with further atrophy and functional decline, as well as the induction of partial innervation and the loss of NMJ‐associated myonuclei in skeletal muscles from castrated mice.

Conclusion

The maintenance of skeletal muscles in young castrated mice relies on the cellular contributions of SCs. Considering the well‐described age‐related decline in SCs, the results in this study highlight the need to devise strategies that promote SC maintenance and activity to attenuate or reverse the progression of sarcopenia in elderly androgen‐deprived individuals.
ESCAPE: A novel approach for a fast estimation of dynamic correlation energies: Application to large organic molecules
Authors: Warczinski Lisa , Franke Robert , Staemmler Volker
Published: July 2019

Advanced wave function‐based quantum chemical ab initio methods, such as CCSD(T), are able to calculate the energies of small‐ to medium‐sized molecules with chemical accuracy. Unfortunately, these methods scale quite unfavorably with the size of the system and are getting too time consuming—and too expensive—for larger molecules. In order to be able to treat larger organic molecules, we propose a novel scheme for a quick and reliable estimate of molecular correlation energies, which we call ESCAPE (EStimation of CorrelAtion energies by Pair Energies). It is based on the pair correlation energies for localized molecular orbitals that have been generated by CCSD[T] and fitted to suitable functional forms. All fit parameters are stored in a large parameter file. Aiming at chemical accuracy (±1 kcal/mol), we have first limited our approach to aliphatic hydrocarbons. The total molecular CCSD[T] correlation energies of a training set of 41 aliphatic hydrocarbons could be reproduced with a mean absolute error (MAE) of 0.56 kcal/mol or 0.11%. A similar accuracy could be obtained for a test set of 11 additional hydrocarbons with up to eight carbon atoms (MAE of 0.65 kcal/mol or 0.09%). In a more critical test, we checked the small energy differences for a set of 13 isomerization reactions. The comparison with experimental data showed that we could reach chemical accuracy as well. Our estimate (MAE of 0.55 kcal/mol) is slightly inferior to the CCSD[T] result (MAE of 0.17 kcal/mol), but superior to SCF, DFT/B3LYP, and DFT/B3LYP + D3. Moreover, in all cases, we obtained the correct sign, that is, the correct equilibrium structure. A similar accuracy could be reached in an application to the three lowest isomers of the C60 molecule. Using the example of a set of eight alcohols, we were able to proof the method's ability for molecules including heteroatoms. Three fast steps are necessary for the application to any aliphatic hydrocarbon or alcohol: (1) An SCF calculation at the selected molecular geometry; it can be fast since a medium size basis set is generally sufficient. (2) The localization of the occupied molecular orbitals and determination of their properties (center of charge and spatial extent). (3) Estimate of the correlation energy using the existing parameter file. © 2019 Wiley Periodicals, Inc.
Optimizing Vancomycin Use Through 2‐Point AUC‐Based Therapeutic Drug Monitoring in Pediatric Patients
Authors: Suchartlikitwong Pintip , Anugulruengkitt Suvaporn , Wacharachaisurapol Noppadol , Jantarabenjakul Watsamon , Sophonphan Jiratchaya , Theerawit Tuangtip , Chatsuwan Tanittha , Wattanavijitkul Thitima , Puthanakit Thanyawee
Published: July 2019

The 24‐hour vancomycin area under the serum concentration‐time curve (AUC24) divided by the minimum inhibitory concentration (MIC) (AUC24/MIC) is more closely related to patient outcomes than serum trough concentrations (Ctrough). Two‐point simplified equations for calculating AUC based on serum peak concentrations (Cpeak) and Ctrough, named equation A (EqA) and equation B (EqB), have recently been adopted into clinical use for adult pediatric patients. We aimed to find the agreement between predicted AUC24 using the reference method (ref) relative to EqA and EqB and the correlation between Ctrough and AUC24. From June to December 2018, 43 pediatric patients with normal renal function, receiving 15 mg/kg of vancomycin intravenously every 6 hours, were enrolled. The pediatric patients’ median age was 2.2 years (range 0.1‐15.3). At steady state, vancomycin Cpeak and Ctrough were measured at 2 hours after infusion completion and within 30 minutes before the next dosing, respectively. AUC24 was estimated using ref, EqA, and EqB. From Bland‐Altman analysis, the 2 AUC24s estimated by ref and EqA showed less bias than those estimated by ref and EqB (bias 1.3 and –72.1 mg⋅h/L, respectively). Ctrough and AUC24 using either ref or EqA were correlated more closely (r2 = 0.94) than with EqB (r2 = 0.86). Assuming a vancomycin MIC of 1 mg/L, an AUC24 ≥400 mg⋅h/L was targeted. Regardless of the method used, AUC24 ≥400 mg⋅h/L was never seen with Ctrough <8 mg/L but was always seen with Ctrough >10 mg/L. In conclusion, EqA based on the 2 measured serum concentrations was sufficiently accurate for AUC24 estimation. Ctrough >10 mg/L correlated highly to AUC24 ≥400 mg⋅h/L.
The sex paradox in the interplay between periodontitis, obesity, and serum C‐reactive protein: Data from a general population
Authors: Meisel Peter , Eremenko Michael , Holtfreter Birte , Völzke Henry , Kocher Thomas
Published: July 2019

Background

Women are generally periodontally healthier than men but they exhibit higher systemic levels of inflammatory markers. Our aim is to evaluate whether this paradox may be explained by different ramifications of adiposity or body shape.

Methods

In 3,268 subjects from the Study of Health in Pomerania, we determined anthropometric and periodontal parameters, C‐reactive protein (CRP), and fibrinogen as markers of inflammation. Behavioural and environmental risk factors and hand grip strength were assessed as factors interfering with the outcomes in question. We evaluated sex‐specific associations of adiposity characteristics and periodontal variables such as probing depth (PD) with CRP and fibrinogen.

Results

After adjusting for age, waist‐to‐hip ratio (WHR), glycated hemoglobin, smoking, education, and grip strength, the opposite sex role of periodontitis and obesity on CRP levels were confirmed. WHR and body mass index (BMI) were associated with CRP in both men and women (P < 0.001). CRP was associated with PD in men (P = 0.001) but not in women (P = 0.11). When adjusted for BMI this association was attenuated in men by 15% (P = 0.002) but in women by 70% (P = 0.58). PD was related to plaque and bleeding on probing (P < 0.001) in both sexes and also to WHR in women (P = 0.026) and men (P = 0.002). BMI attenuated this association in women but not in men. HbA1c contributed significantly to PD in women (P = 0.013) but not in men (P = 0.76).

Conclusions

Systemic CRP concentrations are affected by periodontitis and obesity in men. In women adiposity is more significant than in men overriding the impact of periodontal measures.
Antimicrobial function of the polyunsaturated fatty acid KetoC in an experimental model of periodontitis
Authors: Sulijaya Benso , Yamada‐Hara Miki , Yokoji‐Takeuchi Mai , Matsuda‐Matsukawa Yumi , Yamazaki Kyoko , Matsugishi Aoi , Tsuzuno Takahiro , Sato Keisuke , Aoki‐Nonaka Yukari , Takahashi Naoki , Kishino Shigenobu , Ogawa Jun , Tabeta Koichi , Yamazaki Kazuhisa
Published: July 2019

Background

The bioactive metabolite KetoC, generated by intestinal bacteria, exerts various beneficial effects. Nevertheless, its function in the pathogenesis of periodontitis remains unclear. Here, we investigated the effect of KetoC in a mouse model of periodontitis and explored the underlying mechanism.

Methods

Thirty‐one 8‐week‐old male C57BL/6N mice were randomly divided into four groups (non‐ligation, non‐ligation + KetoC, ligation + Porphyromonas gingivalis, and ligation + P. gingivalis + KetoC) (n = 7/8 mice/group) and given a daily oral gavage of KetoC (15 mg/mL) or vehicle for 2 weeks. To induce periodontitis, a 5‐0 silk ligature was placed on the maxillary left second molar on day 7, and P. gingivalis W83 (109 colony‐forming unit [CFU]) was administered orally every 3 days. On day 14, all mice were euthanized. Alveolar bone destruction was determined from the level of the cemento‐enamel junction to the alveolar bone crest. Moreover, bone loss level was confirmed from gingival tissue sections stained with hematoxylin and eosin. The presence of P. gingivalis was quantified using real‐time polymerase chain reaction. In vitro, the bacteriostatic and bactericidal effects of KetoC were assessed by analyzing its suppressive activity on the proliferation of P. gingivalis and using a live/dead bacterial staining kit, respectively. A double‐bond‐deficient metabolite (KetoB) was then used to investigate the importance of double‐bond structure in the antimicrobial activity of KetoC on P. gingivalis.

Results

In vivo, KetoC attenuated alveolar bone destruction and suppressed P. gingivalis in the periodontitis group. In vitro, KetoC (but not KetoB) downregulated the proliferation and viability of P. gingivalis in a dose‐dependent manner.

Conclusions

KetoC reduced alveolar bone destruction in a periodontitis model via its antimicrobial function. Therefore, this bioactive metabolite may be valuable in clinical applications to support periodontal therapy.
Population Dynamics and Evaluation of Management Scenarios for White Sturgeon in the Sacramento–San Joaquin River Basin
Authors: Blackburn Shannon E. , Gingras Marty L. , DuBois Jason , Jackson Zachary J. , Quist Michael C.
Published: July 2019

Recent surveys suggest a declining population of White Sturgeon Acipenser transmontanus in the Sacramento–San Joaquin River basin (SSJ), California. Probable reasons for the decline include overharvest and habitat degradation compounded by poor recruitment during recent droughts. Despite the importance and status of White Sturgeon, knowledge of their population dynamics in the SSJ remains incomplete and additional information is needed to further inform management decisions. The purpose of this study was to evaluate the population dynamics of White Sturgeon in the SSJ and use the information to estimate the population-level response under plausible management scenarios. White Sturgeon in the SSJ exhibited fast growth and high rates of mortality and experienced relatively high levels of exploitation. Under current conditions, the population will likely continue to decrease (population growth rate λ = 0.97); however, there was considerable uncertainty in estimates of future population growth. Population growth of White Sturgeon in the SSJ was most influenced by the survival of sexually mature adults. The models also suggested that White Sturgeon in the SSJ could reach the replacement rate (i.e., λ ≥ 1.00) if total annual mortality for age-3 and older fish does not exceed 6%. Low levels of exploitation (i.e., <3%) would likely be required to maintain a stable population.
Penetration modeling of ultra‐high performance concrete using multiscale meshfree methods
Authors: Sparks Paul A. , Sherburn Jesse A. , Heard William F. , Williams Brett A.
Published: July 2019

Terminal ballistics of concrete is of extreme importance to the military and civil communities. Over the past few decades, ultra‐high performance concrete (UHPC) has been developed for various applications in the design of protective structures because UHPC has an enhanced ballistic resistance over conventional strength concrete. Developing predictive numerical models of UHPC subjected to penetration is critical in understanding the material's enhanced performance. This study employs the advanced fundamental concrete (AFC) model, and it will run inside the reproducing kernel particle method (RKPM)‐based code known as the nonlinear meshfree analysis program (NMAP). NMAP is advantageous for modeling impact and penetration problems that exhibit extreme deformation and material fragmentation. A comprehensive experimental study was conducted to characterize the UHPC. The investigation consisted of fracture toughness testing, the utilization of nondestructive microcomputed tomography analysis, and lastly projectile penetration shots on the UHPC targets. To improve the accuracy of the model, a new scaled damage evolution law (SDEL) is employed within the microcrack informed damage model. During the homogenized macroscopic calculation, the corresponding microscopic cell needs to be dimensionally equivalent to the mesh dimension when the partial differential equation becomes ill posed and strain softening ensues. To ensure arbitrary mesh geometry for which the homogenized stress‐strain curves are derived, a size scaling law is incorporated into the homogenized tensile damage evolution law. This ensures energy‐bridging equivalence of the microscopic cell to the homogenized medium irrespective of arbitrary mesh geometry. Results of numerical investigations will be compared with results of penetration experiments.
Creation of a Virtual Nutrition Support Team to Improve Quality of Care for Patients Receiving Parenteral Nutrition in a Multisite Healthcare System
Authors: Meyer Michelle , Hartwell Jennifer , Beatty Amy , Cattell Theresa
Published: July 2019

Background

Parenteral nutrition (PN) is a complicated therapy in which having specially trained clinicians can provide benefit, but it can be difficult to provide this level of expertise to all patients requiring PN. Creation of a virtual nutrition support team (NST) model allows patients across multiple hospitals to receive care from NST clinicians using remote conferencing technology on a daily basis. This study reviewed retrospective data from before and after implementation of the virtual model to assess quality indicators.

Methods

The NST was developed including a team of dietitians and pharmacists with a physician medical director. Practice guidelines were developed to provide consistent methods for ordering and monitoring patients receiving PN. Patient charts in both the preintervention and postintervention groups were reviewed for indication for PN, duration of therapy, blood glucose levels, and demographic data.

Results

A greater proportion of patients in the postintervention period had appropriate orders (97.2%) compared with patients in the preintervention period (58.9%) (P < 0.001). A greater proportion of patients in the postintervention period had blood glucose levels within the range 65–180 mg/dL (83.5%) compared with patients in the preintervention period (62.2%) (P < 0.001).

Conclusion

A virtual team model was applied to remotely manage patients receiving PN in a large healthcare system. This resulted in optimized care of patients by reducing inappropriately prescribed therapy and improving blood glucose control.
Calculating the minimal/maximal eigenvalue of symmetric parameterized matrices using projection
Authors: Ruymbeek Koen , Meerbergen Karl , Michiels Wim
Published: July 2019

In applications of linear algebra including nuclear physics and structural dynamics, there is a need to deal with uncertainty in the matrices. We focus on matrices that depend on a set of parameters ω and we are interested in the minimal eigenvalue of a matrix pencil (A,B) with A,B symmetric and B positive definite. If ω can be interpreted as the realization of random variables, one may be interested in statistical moments of the minimal eigenvalue. In order to obtain statistical moments, we need a fast evaluation of the eigenvalue as a function of ω. Because this is costly for large matrices, we are looking for a small parameterized eigenvalue problem whose minimal eigenvalue makes a small error with the minimal eigenvalue of the large eigenvalue problem. The advantage, in comparison with a global polynomial approximation (on which, e.g., the polynomial chaos approximation relies), is that we do not suffer from the possible nonsmoothness of the minimal eigenvalue. The small‐scale eigenvalue problem is obtained by projection of the large‐scale problem. Our main contribution is that, for constructing the subspace, we use multiple eigenvectors and derivatives of eigenvectors. We provide theoretical results and document numerical experiments regarding the beneficial effect of adding multiple eigenvectors and derivatives.
Novel Strategies to Treat Hepatic Steatosis and Steatohepatitis
Authors: Perry Rachel J.
Published: July 2019

Concordant with soaring obesity rates, nonalcoholic fatty liver disease (NAFLD) has become the most common chronic liver disease in the world. The obesity epidemic demands interventions to reverse obesity‐associated hepatic steatosis, NAFLD, and nonalcoholic steatohepatitis, and several new pharmacologic approaches have been developed within the past several years. Steatosis develops when energy delivery to the liver, modulated by rates of hepatic lipogenesis, exceeds the capacity of the liver to utilize or export this energy. Therefore, pharmacologic approaches to reverse hepatic steatosis have focused largely, though not exclusively, on (1) reducing substrate availability to the liver, (2) reducing hepatic lipid synthesis, and (3) increasing hepatic mitochondrial fat oxidation (Figure 1). This Perspective will discuss these three classes of emerging pharmacologic therapies against hepatic steatosis, with the ultimate intent to ameliorate NAFLD and/or nonalcoholic steatohepatitis, and the advantages and pitfalls afforded by each strategy to treat these epidemics of obesity‐associated liver disease.
Quantitative seasonal variation of the falcarinol‐type polyacetylene (3S)‐16,17‐didehydrofalcarinol and its spatial tissue distribution in Tridax procumbens
Authors: Larqué‐García Horacio , Torres‐Tapia Luis W. , Vera‐Ku Marina , Gamboa‐León Rubí , Novelo‐Castilla Salett , Coral‐Martínez Tania I. , Peraza‐Sánchez Sergio R.
Published: July 2019

Introduction

(3S)‐16,17‐Didehydrofalcarinol (1) has been isolated from Tridax procumbens and has proved to have notorious bioactivity against Leishmania mexicana. In this study, hexane fractions obtained from the methanol extract of each plant part (roots, stems, leaves, flowers, and fruits) of T. procumbens collected monthly during a year were analysed in order to determine the quantity of 1 associated with biotic variables.

Objective

The aim of this study was to find the season of the year in which the bioactive metabolite 1 is at the highest concentration and to correlate it with temperature, length of day light, and rainfall.

Methods

Hexane fractions were obtained by liquid–liquid extraction and an accurate quantitation of 1 was performed using gas chromatography with a flame ionisation detector (GC‐FID) employing pelargonic acid vanillyl amide (2) as internal standard. Partial validation was based on linearity and precision.

Results

Our results indicated that the total content of 1 has significant variation (P ≤ 0.05) during the different collecting months. The total content of the metabolite reached its highest level in the roots of the plant during June in the rainfall season (0.0358 ± 0.001 mg/g), and its lowest values in February and March during the drought season (0.0015 ± 0.000 and 0.0008 ± 0.000 mg/g, respectively).

Conclusion

Our study provided evidence that the content of 1 in roots is strongly influenced by the variables of the harvesting season, also indicating that the biosynthesis of the active metabolite is enhanced during the warm and rainy months.
A TD‐DFT investigation of the photo‐induced excited state intramolecular proton transfer dynamics for the novel 5,5′‐(9,9‐dihexyl‐9H‐fluorene‐2,7‐diyl)bis(2‐benzo[d]thiazol‐2‐yl)phenol) system
Authors: Yang Dapeng , Song Xiaoyan , Zhang Tianjie , Gao Haiyan
Published: July 2019

Density functional theory (DFT) and time‐dependent density functional theory (TDDFT) methods are adopted to explore the ground‐state and excited‐state intramolecular double hydrogen bonding interactions as well as the excited state intramolecular proton transfer (ESIPT) mechanism for 5,5′‐(9,9‐dihexyl‐9H‐fluorene‐2,7‐diyl)bis(2‐benzo[d]thiazol‐2‐yl)phenol) (abbreviated as Ia) system. The simulated electronic spectra of the Ia system (ie, absorption and fluorescence spectra) are reappeared by experimental results, which reveals the reasonability and correctness of the calculated theory adopted in this work. We firstly verify that the dual intramolecular hydrogen bonds of Ia should be enhanced in the first excited state via geometrical parameters (ie, bond lengths and bond angles) and infrared (IR) vibrational spectra. Then, insights into the photo‐excitation aspects, we confirm that the charge redistribution facilitates the ESIPT tendency. Particularly, the increased electronic densities around proton acceptors could play important roles in attracting proton H2 and H5 atoms for the Ia system. At last, via constructing potential energy surfaces (PESs), we clearly clarify the excited state intramolecular single proton transfer mechanism for the Ia system. This work not only clarifies the detailed ESIPT mechanism for the novel Ia system and makes up for the deficiencies in previous experiment but also promotes a deeper understanding about the excited state behaviors involved in multiple hydrogen bonding interactions.
Experimental evaluation of single‐domain antibodies predicted by molecular dynamics simulations to have elevated thermal stability
Authors: Zabetakis Dan , Shriver‐Lake Lisa C. , Olson Mark A. , Goldman Ellen R. , Anderson George P.
Published: July 2019

Recently Bekker et al. [Bekker G‐J et al. Protein Sci. 2019;28:429–438.] described a computational strategy of applying molecular‐dynamics simulations to estimate the relative stabilities of single‐domain antibodies, and utilized their method to design changes with the aim of increasing the stability of a single‐domain antibody with a known crystal structure. The structure from which they generated potentially stabilizing mutations is an anti‐cholera toxin single domain antibody selected from a naïve library which has relatively low thermal stability, reflected by a melting point of 48°C. Their work was purely theoretical, so to examine their predictions, we prepared the parental and predicted stabilizing mutant single domain antibodies and examined their thermal stability, ability to refold and affinity. We found that the mutation that improved stability the most (~7°C) was one which changed an amino acid in CDR1 from an asparagine to an aspartic acid. This change unfortunately was also accompanied by a reduction in affinity. Thus, while their modeling did appear to successfully predict stabilizing mutations, introducing mutations in the binding regions is problematic. Of further interest, the mutations selected via their high temperature simulations, did improve refolding, suggesting that they were successful in stabilizing the structure at high temperatures and thereby decrease aggregation. Our result should permit them to reassess and refine their model and may one day lead to a usefulin silico approach to protein stabilization.
A further leap of improvement in tertiary structure prediction in CASP13 prompts new routes for future assessments
Authors: Abriata Luciano A. , Tamò Giorgio E. , Dal Peraro Matteo
Published: July 2019

We present our assessment of tertiary structure predictions for hard targets in Critical Assessment of Structure Prediction round 13 (CASP13). The analysis includes (a) assignment and discussion of best models through scores‐aided visual inspection of models for each evaluation unit (EU); (b) ranking of predictors resulting from this evaluation and from global scores; and (c) evaluation of progress, state of the art, and current limitations of protein structure prediction. We witness a sizable improvement in tertiary structure prediction building on the progress observed from CASP11 to CASP12, with (a) top models reaching backbone RMSD <3 å for several EUs of size <150 residues, contributed by many groups; (b) at least one model that roughly captures global topology for all EUs, probably unprecedented in this track of CASP; and (c) even quite good models for full, unsplit targets. Better structure predictions are brought about mainly by improved residue‐residue contact predictions, and since this CASP also by distance predictions, achieved through state‐of‐the‐art machine learning methods which also progressed to work with slightly shallower alignments compared to CASP12. As we reach a new realm of tertiary structure prediction quality, new directions are proposed and explored for future CASPs: (a) dropping splitting into EUs, (b) rethinking difficulty metrics probably in terms of contact and distance predictions, (c) assessing also side chains for models of high backbone accuracy, and (d) assessing residue‐wise and possibly residue‐residue quality estimates.
β‐Elemene inhibits peritoneal metastasis of gastric cancer cells by modulating FAK/Claudin‐1 signaling
Authors: Deng Mingming , Zhang Ye , Liu Bofang , Chen Yang , Song Huicong , Yu Ruoxi , Che Xiaofang , Qu Xiujuan , Liu Yunpeng , Hu Xuejun , Xu Xiuying
Published: July 2019

Peritoneal metastasis is common in advanced gastric cancer patients and is typically associated with a worse prognosis. β‐Elemene is a natural compound that can be isolated from the Curcuma wenyujin plant and has been widely used in China to treat a variety of cancers. However, the anti‐metastatic impacts of β‐elemene on gastric cancer remain unknown. In our study, we found that β‐elemene significantly inhibited the migration and invasive capacity of gastric cells in vitro and inhibited the capacity of gastric cancer cells to peritoneally diffuse and metastasize in vivo. Mechanistically, we demonstrated that the anti‐metastatic effects of β‐elemene were exerted by downregulating the expression of Claudin‐1. Furthermore, β‐elemene was found to inhibit the metastatic capacity of cells by downregulating FAK phosphorylation, which regulated Claudin‐1. Overall, our result revealed that β‐elemene inhibited peritoneal metastases from gastric cancer by modulating the FAK/Claudin‐1 pathway.
Genistein inhibits nasopharyngeal cancer stem cells through sonic hedgehog signaling
Authors: Zhang Qi , Cao Wan‐Shuang , Wang Xue‐Qi , Zhang Min , Lu Xiao‐Min , Chen Jia‐Qi , Chen Yue , Ge Miao‐Miao , Zhong Cai‐Yun , Han Hong‐Yu
Published: July 2019

Genistein, a soy derived isoflavanoid compound, exerts anticancer effects in various cancers. Nasopharyngeal cancer stem cells (NCSCs) are a small subpopulation of cancer cells which are responsible for initiation, progression, metastasis, and recurrence of nasopharyngeal cancer. The present study aimed to investigate the suppressive effects of genistein on NCSCs and its underlying mechanism. NCSCs were enriched from human nasopharyngeal cancer cell lines CNE2 and HONE1 through tumorsphere‐forming assay. It was shown that genistein inhibited the tumorsphere formation capacity, decreased the number of EpCAM+ cells, downregulated the expression of NCSCs markers, suppressed cell proliferation, and induced apoptosis of NCSCs. Genistein suppressed the activity of Sonic hedgehog (SHH) signaling, which was important for the maintenance of NCSCs, while activation of SHH signaling by purmorphamine diminished the inhibitory effects of genistein on NCSCs. Our data suggested that genistein inhibited NCSCs through the suppression of SHH signaling. These findings support the use of genistein for targeting NCSCs.
Adaptive disturbance observer‐based control for stochastic systems with multiple heterogeneous disturbances
Authors: Wei Xinjiang , Dong Lewei , Zhang Huifeng , Hu Xin , Han Jian
Published: July 2019

Antidisturbance control problem is discussed for stochastic systems with multiple heterogeneous disturbances, which include the white noise and the disturbance with unknown frequencies and amplitudes. An adaptive disturbance observer is designed to estimate the disturbance with unknown frequencies and amplitudes, based on which, an adaptive disturbance observer‐based control scheme is proposed by combining adaptive technique and linear matrix inequality method. It is proved that the closed‐loop system is asymptotically bounded in mean square when multiple heterogeneous disturbances exist simultaneously and that the equilibrium is globally asymptotically stable in probability as additive disturbance disappears. Finally, two simulation examples, including a wind turbine system, are given to show the effectiveness of the proposed scheme.
Influence of lanthanum on morphology and electrochemical performance of nano‐platinum‐based catalytic membrane electrode
Authors: Liu Yanwei , Zhao Yanting , Li Yan , Yang Bin
Published: July 2019

The current research of platinum (Pt)–based catalysts focuses on reducing Pt loading in the catalysts while enhancing the catalytic activity. As a rare‐earth element, lanthanum (La) has demonstrated good synergistic effect with Pt‐based catalysts, because of its catalytic promoting capability and high dispersibility. Here, we fabricated La‐doped nano‐Pt‐based catalytic membrane electrode using ion beam sputtering method. The effect of La on the morphology and electrochemical performance of the catalytic membrane electrode was investigated by scanning electron microscope, X‐ray photoelectron spectroscopy, and electrochemical measurements. Compared with pure Pt‐based sample, the electrochemical activity specific area of the La‐doped sample increases by 74.59%, with 63.95% increase in exchange current density. The results also show that La2O3 enhances oxygen enrichment of the membrane electrode and reduces interfacial energy among Pt grains while pinning the grain boundaries. In addition, the inductively coupled plasma atomic emission spectroscopy (ICP‐AES) measurement shows that the Pt loading in the membrane electrodes is below 0.1 mg/cm2. Thus, enhanced catalytic performance is achieved in catalysts with lower Pt loading.
Interactions between reasoning about complex systems and conceptual understanding in learning chemistry
Authors: Samon Sigal , Levy Sharona T.
Published: July 2019

“Complex systems” is a general‐purpose reasoning scheme, used in a wide range of disciplines to make sense of systems with many similar entities. In this paper, we examine the generality of this approach in learning chemistry. Students' reasoning in chemistry in terms of emergent complex systems is explored for two curricula: a normative and a complexity‐based one, so that the interaction could be examined under both the conditions. A quasi‐experimental pretest‐intervention‐posttest comparison group design was used to explore student's learning, complemented with interview data. The experimental group (n = 47) studied the topic of gases with a complexity‐based curriculum. A comparison group (n = 45) studied with a normative curriculum for the same duration. Students' answers to questionnaires were coded with a complexity‐based approach that included levels (distinguishing micro‐ and macro‐levels), stochastic particle behaviors, the emergence of macro‐level patterns from micro‐level behaviors, and the source of control in the system. It was found that students' reasoning about chemistry concepts in terms of complex systems falls into three distinct and coherent mental models. A sophisticated mental model included most of the above‐described complexity features, while the nonsophisticated model included none. The intermediate model is typified by distinguishing between levels, but not by stochastic and emergent behaviors. The nonsophisticated mental model was used mostly in the pretest. In the posttest, the experimental group used the intermediate and sophisticated models; while the comparison group used the nonsophisticated and intermediate models. Discussion approaches the topics of the generality of the complex systems approach; and the unique forms of reasoning that a complexity approach may contribute to learning science.
Properties Enhancement of Mengkuang Leaf Fiber/Ethylene‐Vinyl Acetate/Natural Rubber Thermoplastic Elastomer Composites by Alkaline Peroxide Bleaching Treatment
Authors: Hashim Faiezah , Ismail Hanafi , Rusli Arjulizan
Published: July 2019

In this article, the effect of alkaline peroxide bleaching treatment using hydrogen peroxide on mengkuang leaf fiber (MLF) to the tensile, thermal properties and water absorption of thermoplastic elastomer composites based on ethylene‐vinyl acetate/natural rubber and MLF was investigated. Fiber morphology and the fiber‐matrix interface were further characterized by scanning electron microscopy (SEM). Treated composites showed better tensile properties than untreated fiber composites. SEM of the fractured surfaces of the composite specimens indicates that the bleaching treatment improved the interfacial interaction between the fiber and the matrix. The results of thermogravimetric analysis showed a higher thermal stability for treated composites than untreated composites. Furthermore, alkaline bleaching treatment has resulted in reduction of water absorption from 31% to 26% as compared with untreated composites. J. VINYL ADDIT. TECHNOL., 26:127–134, 2020. © 2019 Society of Plastics Engineers
Two-point string amplitudes
Authors: Erbin Harold , Maldacena Juan , Skliros Dimitri
Published: July 2019

Abstract

We show that the two-point tree level amplitude in string theory in flat space is given by the standard free particle expression.
Every picture tells a story: Content analysis of medical school website and prospectus images in the United Kingdom
Authors: Macarthur Jack , Eaton Mike , Mattick Karen
Published: July 2019

Introduction The decision-making process for students as to which medical schools to apply to is open to many factors and influences. Research has identified several factors which influence prospective students’ choice of medical school and career. There is also evidence that websites and prospectuses may be creating potential barriers to widening access.

Methods The websites and prospectuses of 33 medical schools in the United Kingdom were searched for relevant images. These images and the people in them were subjected to inclusion/exclusion criteria. Data about the images and people were recorded so that a content analysis could be performed. The relative proportions were compared with pre-existing data relating to the medical profession and society.

Results From 33 medical schools, 650 images were included, with 1,817 people depicted. The largest group for the assumed roles was ‘student’, as expected, with 1,423 people (78%). For the overall theme of the image, community placement themed images made up only 2% of images (14) and hospital placement themed images made up 24% (154). Chi-squared goodness of fit showed statistically significant results for most groups of data when comparing ethnicity, the overall theme of the image and assumed specialty group, but not when comparing gender.

Discussion In conclusion, for gender, medical schools are accurately reflecting national data. However, for ethnicity medical schools fail to accurately represent national data, leading to incorrect signalling about the ethnic makeup of their students.
Evaluation of Scorpion Envenomation by Tityus trivittatus in Adults: An Analysis of Variables Related to Severity of Clinical Presentation
Authors: Frassone Natalia E. , Ford James S. , Villalon Diana , Barnes Andrés , Debes Jose D. , Marianelli Leonardo G.
Published: July 2019

Introduction

In Argentina, the scorpion species Tityus trivittatus has been the species most commonly associated with serious injury and death.

Methods

We performed a retrospective study of cases of T trivittatus envenomation that presented to the emergency department at an infectious disease hospital in Cordoba, Argentina, between December 2014 and February 2015. All cases were taxonomically confirmed using criteria established in the Argentine Ministry of Health national guidelines. The primary outcome was classification of clinical presentation (mild/moderate/severe). Classification of clinical presentation was performed in a post hoc fashion using the national guidelines and compared to the classification of clinical presentation given to patients at the time of diagnosis in the emergency department.

Results

We included 450 individuals with T trivittatus envenomation. The median age of was 36 y (interquartile range 25–52), and 57% were female . In the emergency department, only 5 patients (<1%) were diagnosed as moderate cases and received antivenom; all other cases were diagnosed as mild. Conversely, in our post hoc classification of clinical presentations, 280 patients had mild presentations, 170 had moderate presentations, and no patients had severe presentations. In our cohort, there were no deaths, no inpatient hospital admissions, and no requirements for continuous cardiac monitoring. We found that age >50 y, (odds ratio [OR] 2.5, P<0.001), time from sting to presentation >120 min (OR 2.6, P=0.02), and pre-existing hypertension (OR=3.9, P<0.001) were all independently associated with worse post hoc classification severity.

Conclusions

Our study exposed factors associated with moderate presentations of scorpion envenomation and proposes the option of conservative treatment for affected adults.
Do Farmer Professional Cooperatives Improve Technical Efficiency and Income? Evidence from Small Vegetable Farms in China
Authors: Dong Ying , Mu Yueying , Abler David
Published: July 2019

China’s small-scale agricultural producers face many challenges to increasing productivity and efficiency. In recent years, the Chinese government has provided support for farmer professional cooperatives (FPCs) to connect small farms with upstream and downstream processes in the food supply chain. This study combines propensity score matching and sample selection-corrected stochastic production frontier analysis to estimate the impacts of FPC participation by greenhouse vegetable producers on technical efficiency and income. Results indicate that FPCs help participants improve returns to scale and marginal returns to land and labor, increase technical efficiency, and obtain ¥4,460 (18%) greater income per greenhouse than nonparticipants.
INDIRECT PROOF AND INVERSIONS OF SYLLOGISMS
Authors: DYCKHOFF ROY
Published: July 2019

By considering the new notion of theinversesof syllogisms such asBarbaraandCelarent, we show how the rule ofIndirect Proof, in the form (no multiple or vacuous discharges) used by Aristotle, may be dispensed with, in a system comprising four basic rules of subalternation or conversion and six basic syllogisms.
Local escape rates for -mixing dynamical systems
Authors: HAYDN N. , YANG F.
Published: July 2019

We show that dynamical systems with $\unicode[STIX]{x1D719}$-mixing measures have local escape rates which are exponential with rate 1 at non-periodic points and equal to the extremal index at periodic points. We apply this result to equilibrium states on subshifts of finite type, Gibbs–Markov systems, expanding interval maps, Gibbs states on conformal repellers, and more generally to Young towers, and by extension to all systems that can be modeled by a Young tower.
Simulation and analysis of the time evolution of laser power and temperature in static pulsed XPALs
Authors: Su Chenyi , Shen Binglin , Xu Xingqi , Xia Chunsheng , Pan Bailiang
Published: July 2019

A theoretical model is established to describe the thermal dynamics and laser kinetics in a static pulsed exciplex pumped Cs–Ar laser (XPAL). The temporal behaviors of both the laser output power and temperature rise in XPALs with a long-time pulse and multi-pulse operation modes are calculated and analyzed. In the case of long-time pulse pumping, the results show that the initial laser power increases with a rise in the initial operating temperature, but the laser power decreases quickly due to heat accumulation. In the case of multi-pulse operation, simulation results show that the optimal laser output power can be obtained by appropriately increasing the initial temperature and reducing the thermal relaxation time.
Identifying eigenmodes of averaged small-amplitude perturbations to turbulent channel flow
Authors: Iyer A. S. , Witherden F. D. , Chernyshenko S. I. , Vincent P. E.
Published: July 2019

Eigenmodes of averaged small-amplitude perturbations to a turbulent channel flow – which is one of the most fundamental canonical flows – are identified for the first time via an extensive set of high-fidelity graphics processing unit accelerated direct numerical simulations. While the system governing averaged small-amplitude perturbations to turbulent channel flow remains unknown, the fact such eigenmodes can be identified constitutes direct evidence that it is linear. Moreover, while the eigenvalue associated with the slowest-decaying anti-symmetric eigenmode mode is found to be real, the eigenvalue associated with the slowest-decaying symmetric eigenmode mode is found to be complex. This indicates that the unknown linear system governing the evolution of averaged small-amplitude perturbations cannot be self-adjoint, even for the case of a uni-directional flow. In addition to elucidating aspects of the flow physics, the findings provide guidance for development of new unsteady Reynolds-averaged Navier–Stokes turbulence models, and constitute a new and accessible benchmark problem for assessing the performance of existing models, which are used widely throughout industry.