bluuebunny/crossref_metadata_2025 huggingface dataset:
Thermal and Mechanical Stability of Immobilized Candida antarctica Lipase B: an Approximation to Mechanochemical Energetics in Enzyme Catalysis.
Authors: Pérez‐Venegas Mario , Tellez‐Cruz Miriam M. , Solorza‐Feria Omar , López‐Munguía Agustín , Castillo Edmundo , Juaristi Eusebio
Published: October 2019

Very recently, several successful enzymatic processes performed with mechanical activation have been disclosed; that is, despite the mechanical stress caused by High‐Speed Ball‐Milling, immobilized enzymes can retain activity. In the present study, the effect of thermal and mechanical stress was examined as potential inducers of enzymatic denaturation, when using either free, immobilized, or ground immobilized enzyme. The recorded observations show a remarkable stability of ground immobilized enzyme. Moreover, ground biocatalyst turns out to exhibit an increase of one order of magnitude in the efficiency of the catalytic process, maintaining excellent enantiodiscrimination, without significant activity loss even after four milling cycles. These observations rule out enzyme inactivation as direct consequence of the milling process. Additionally, boosted enzyme efficiency was used to optimize a relatively inefficient chiral amine resolution reaction, achieving a 25 % faster biotransformation (in 45 min) and yielding essentially enantiopure products (ee>99%, E>500).
Normalized Harmonic Map Heat Flow
Authors: Struwe Michael
Published: October 2019

For any closed Riemannian manifold N we propose the normalized harmonic map heat flow as a means to obtain nonconstant harmonic maps , m ≥ 3. © 2019 Wiley Periodicals, Inc.
Application of network analysis to investigate sex differences in interactive systems of eating‐disorder psychopathology
Authors: Perko Victoria L. , Forbush Kelsie T. , Siew Cynthia S. Q. , Tregarthen Jenna P.
Published: October 2019

Objective

Although men comprise 25% of persons with eating disorders (EDs), most research has focused on understanding EDs in women. The theoretical framework underlying common ED treatment has not been rigorously tested in men. The purpose of this study was to compare the interconnectivity among ED symptoms in men versus women.

Method

Participants (N = 1,348; 50% men) were individuals with anorexia nervosa, bulimia nervosa, binge‐eating disorder, or other specified feeding or eating disorder who were users of Recovery Record, a smartphone app for monitoring ED symptoms. Participants were matched on age and duration of illness. Network analysis was used to create networks of symptoms for both sexes. Strength centrality, network stability, and bootstrapped centrality differences were tested. The network comparison test (NCT) was used to identify sex differences between networks. Key players analysis was used to compare fragmentation of each network.

Results

For both sexes, items related to binge eating and restricting emerged as highest in strength centrality. The NCT identified significant differences global strength (p = .03) but not network invariance (p = .06) suggesting that although the structure of the networks was not statistically different, the strength of the connections within the network was greater for women. Key players analysis indicated that both networks were similarly disrupted when important nodes within the network were removed.

Discussion

Findings suggested that there are more similarities than differences in networks of EDs in men and women. Results have important clinical implications by supporting theoretical underpinnings of cognitive‐behavioral models of EDs in both men and women.
Tuning the Aggregation of N^N^C Pt(II) Complexes by Varying the Aliphatic Side Chain and Auxiliary Halide Ligand: 1H and 195Pt NMR Investigation
Authors: Evstigneev Maxim P. , Lantushenko Anastasiya O. , Yakovleva Yulia A. , Suleymanova Alfiya F. , Eltsov Oleg S. , Kozhevnikov Valery N.
Published: October 2019

A series of six tridentate cyclometallated N^N^C Pt(II) complexes with different halide auxiliary ligands and different aliphatic side chains have been prepared. All complexes show concentration‐dependent NMR spectra. Their self‐association was studied by a dilution method monitoring both the 1H as well as 195Pt nuclei. Both techniques show similar results validating that 195Pt NMR is an important methodology to study self‐association of potentially any Pt complex regardless of the nature of the ligands. Experimental data allowed to predict the most probable geometry of the dimers and to get insight into the structural and thermodynamic specificity of the aggregation. The in‐depth analysis of the data suggests that the halide auxiliary ligand has no significant influence on self‐association while the effect of the aliphatic side chain depends on the length and the structure of the chain.
Electrochemical Coupling of Arylsulfonyl Hydrazides and Tertiary Amines for the Synthesis of β‐Amidovinyl Sulfones
Authors: Kim Han‐Sung , Lee Sunwoo
Published: October 2019

The reaction of arylsulfonyl hydrazides with tertiary amines provided β‐amidovinyl sulfones in good yields under mild electrochemical conditions. The reactions were carried out using an acid, in a solution of nBu4NBF4 in dimethyl sulfoxide in undivided cells with graphite‐platinum electrodes under a constant current. The arylsulfonyl hydrazides and tertiary amines were activated via a radical process by electrochemical oxidation and reacted to give the desired β‐amidovinyl sulfones.
Platyrrhine color signals: New horizons to pursue
Authors: Moreira Laís A. A. , Duytschaever Gwen , Higham James P. , Melin Amanda D.
Published: October 2019

Like catarrhines, some platyrrhines show exposed and reddish skin, raising the possibility that reddish signals have evolved convergently. This variation in skin exposure and color combined with sex‐linked polymorphic color vision in platyrrhines presents a unique, and yet underexplored, opportunity to investigate the relative importance of chromatic versus achromatic signals, the influence of color perception on signal evolution, and to understand primate communication broadly. By coding the facial skin exposure and color of 96 platyrrhines, 28 catarrhines, 7 strepsirrhines, 1 tarsiiform, and 13 nonprimates, and by simulating the ancestral character states for these traits, we provide the first analysis of the distribution and evolution of facial skin exposure and color in platyrrhini. We highlight ways in which studying the presence and use of color signals by platyrrhines and other primates will enhance our understanding of the evolution of color signals, and the forces shaping color vision.
Functional quality of optimized peach‐based beverage developed by application of ultrasonic processing
Authors: Sattar Saira , Imran Muhammad , Mushtaq Zarina , Ahmad Muhammad Haseeb , Holmes Melvin , Maycock Joanne , Khan Muhammad Imran , Yasmin Adeela , Khan Muhammad Kamran , Muhammad Niaz
Published: October 2019

The influence of thermal treatment (at 90°C for 10 min) and sonication (at 20 kHz and 130 W for 30, 60, and 90 min on room temperature) on the physicochemical properties, bioactive compounds, antioxidant activity, and organic acids of fresh formulated functional peach beverage was investigated. The results indicated that conventional pasteurization and sonication treatment did not show any significant changes in pH value and Brix amount of juice, and however, a rise in cloud value was observed under all processing conditions. The thermal treatment caused the decrement in total phenolic content (TPC), total flavonoid content (TFC), antioxidant activity (assessed by diphenyl dipicryl hydrazyl (DPPH), ferric ion reducing antioxidant power (FRAP) and 2,2'‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid) (ABTS)), and organic acids of juice, whereas sonication treatment for 90 min increased maximum the activity of bioactive compounds (TPC: 600.61 µg/100 ml; TFC: 177 µg CE/100 ml), antioxidants (DPPH: 51.87%; FRAP: 506.13 µmol Trolox/L; ABTS: 1,507.375 µmol Trolox/L), and organic acids (malic acid: 998; citric acid: 128; oxalic acid: 145; shikimic acid: 63 µg/100 ml) as compared to other treatment conditions and control. Multivariate data analysis was done by principal component analysis as it identifies patterns in data by comparing data sets which is further expressed based on their similarities and discriminations, respectively.
Hippocampal segmentation for brains with extensive atrophy using three‐dimensional convolutional neural networks
Authors: Goubran Maged , Ntiri Emmanuel Edward , Akhavein Hassan , Holmes Melissa , Nestor Sean , Ramirez Joel , Adamo Sabrina , Ozzoude Miracle , Scott Christopher , Gao Fuqiang , Martel Anne , Swardfager Walter , Masellis Mario , Swartz Richard , MacIntosh Bradley , Black Sandra E.
Published: October 2019

Hippocampal volumetry is a critical biomarker of aging and dementia, and it is widely used as a predictor of cognitive performance; however, automated hippocampal segmentation methods are limited because the algorithms are (a) not publicly available, (b) subject to error with significant brain atrophy, cerebrovascular disease and lesions, and/or (c) computationally expensive or require parameter tuning. In this study, we trained a 3D convolutional neural network using 259 bilateral manually delineated segmentations collected from three studies, acquired at multiple sites on different scanners with variable protocols. Our training dataset consisted of elderly cases difficult to segment due to extensive atrophy, vascular disease, and lesions. Our algorithm, (HippMapp3r), was validated against four other publicly available state‐of‐the‐art techniques (HippoDeep, FreeSurfer, SBHV, volBrain, and FIRST). HippMapp3r outperformed the other techniques on all three metrics, generating an average Dice of 0.89 and a correlation coefficient of 0.95. It was two orders of magnitude faster than some of the tested techniques. Further validation was performed on 200 subjects from two other disease populations (frontotemporal dementia and vascular cognitive impairment), highlighting our method's low outlier rate. We finally tested the methods on real and simulated “clinical adversarial” cases to study their robustness to corrupt, low‐quality scans. The pipeline and models are available at: https://hippmapp3r.readthedocs.ioto facilitate the study of the hippocampus in large multisite studies.
Development or maintenance? Dual‐oriented human resource system, employee achievement motivation, and work well‐being
Authors: Lin Congcong , Li Xiufeng , Lam Long W.
Published: October 2019

Drawing on the person–organization fit theory, this study elaborates a dual‐oriented human resource (HR) system and explores when and how two HR bundles (development vs. maintenance) influence work well‐being. The results of the confirmatory factor analysis with a sample of 1,946 supervisors from a Chinese high‐tech firm show that the dual‐oriented HR model fits the data better than a holistic HR system. In another study with a multilevel sample of 64 corporate branches and 434 employees, the findings confirm the proposed joint effect of the dual‐oriented HR system and achievement motivation on well‐being. Specifically, development‐oriented HR practices are more positively related to work well‐being only when individual achievement motivation is high; by contrast, maintenance‐oriented HR practices are more positively related to work well‐being only when individual achievement motivation is low. Work meaning mediates these effects. These findings provide guidance on the effective design of HR practices.
NO•/RUNX3/kynurenine metabolic signaling enhances disease aggressiveness in pancreatic cancer
Authors: Wang Limin , Tang Wei , Yang Shouhui , He Peijun , Wang Jian , Gaedcke Jochen , Ströbel Philipp , Azizian Azadeh , Ried Thomas , Gaida Matthias M. , Yfantis Harris G. , Lee Dong H. , Lal Ashish , Van den Eynde Benoit J. , Alexander H. Richard , Ghadimi B. Michael , Hanna Nader , Hussain S. Perwez
Published: October 2019

Pancreatic ductal adenocarcinoma (PDAC) is a lethal malignancy and is refractory to available treatments. Delineating the regulatory mechanisms of metabolic reprogramming, a key event in pancreatic cancer progression, may identify candidate targets with potential therapeutic significance. We hypothesized that inflammatory signaling pathways regulate metabolic adaptations in pancreatic cancer. Metabolic profiling of tumors from PDAC patients with a high‐ (>median, n = 31) and low‐NOS2 (inducible nitric oxide synthase; <median, n = 32) mRNA expression was performed. Differentially abundant metabolites were analyzed and linked with patient survival. The functional role of the prognostically significant metabolite and the mechanism of its regulation by NOS2/NO• (nitric oxide)‐mediated signaling pathway was elucidated. The level of kynurenine, a tryptophan metabolite, was associated with high NOS2 expression, and a higher level of kynurenine predicted poor survival in patients (n = 63, p = 0.01). Gene expression analysis in PDAC tumors (n = 63) showed a positive correlation between the expression of NOS2 and the tryptophan/kynurenine pathway genes, including indoleamine‐2,3‐dioxygenase 1 (IDO1) and several aryl hydrocarbon receptor (AHR)‐target genes including NFE2L2 (NRF2), SERPINB2, IL1b, IL6 and IL8, which are implicated in pancreatic cancer. Consistently, treatment of pancreatic cancer cell lines with NO• donor induced IDO1, kynurenine production and the expression of AHR‐target genes. Furthermore, kynurenine treatment enhanced spheroid growth and invasive potential of pancreatic cancer cell lines. Mechanistically, NO•‐induced IDO1/Kynurenine/AHR signaling was mediated by RUNX3 transcription factor. Our findings identified a novel NO•/RUNX3/Kynurenine metabolic axis, which enhances disease aggressiveness in pancreatic cancer and may have potential translational significance in improving disease outcome.
Publication records and bibliometric indices of postprofessional pharmacy fellowship directors
Authors: Thompson Dennis F. , Drinnon Stephen D.
Published: October 2019

Background

Scholarship is an essential component of fellowship programs. Postprofessional fellowship directors are considered research mentors, but their publication records have not been documented.

Objectives

The primary purpose of this research was to characterize the publication records and bibliometric indices of the current postprofessional fellowship directors listed on the American College of Clinical Pharmacy (ACCP) website. A secondary purpose was to compare the publication metrics of distinct groups within this cohort.

Methods

Using the Web of Science database, the publication records of all listed postprofessional fellowship directors on the ACCP website were collected. Forty‐nine unique directors were identified from the website. Bibliometric indices calculated included: lifetime publications, publications/year, h‐index, m‐quotient, lifetime citations, citations/year, average citations/paper, productivity, and creativity. In addition, we compared peer reviewed fellowship directors and non‐peer‐reviewed fellowship directors, infectious disease fellowship directors, and noninfectious disease fellowship directors, and National Institutes of Health (NIH)‐funded fellowship directors and non‐NIH funded directors. The Kruskal‐Wallis analysis of variance for nonparametric data was used to assess differences between groups. The a priori level of significance was set atP < .01.

Results

Within our research cohort, 12 (24%) of the fellowship directors had less than 10 lifetime publications and 12 (24%) had an h‐index of less than five. Infectious disease directors had higher bibliometric indices than noninfectious disease directors (P < .01) as did NIH‐funded researchers when compared with their nonfunded counterparts (P < .01). Gender differences, secondary degrees, and peer‐review status were not significantly different between groups.

Conclusion

Fellowship directors should possess an established record of scholarly activity to function in the role of research mentor. Benchmarking of bibliometric indices could be an important tool in the overall evaluation of fellowship director qualifications in the future.
Therapeutic and biological activities of berberine: The involvement of Nrf2 signaling pathway
Authors: Ashrafizadeh Milad , Fekri Hojjat Samareh , Ahmadi Zahra , Farkhondeh Tahereh , Samarghandian Saeed
Published: October 2019

Since the beginning of the 21st century, studies have focused on developing drugs from naturally occurring compounds. Berberine (Brb) as a plant‐derived compound is of interest. It is an isoquinone alkaloid which is derived from Berberis aristata, Berberis aquifolium and Berberis vulgaris. This plant‐derived compound has a variety of pharmacological effects such as antioxidant, anti‐inflammatory, antidiabetic, antidiarrheal, antitumor, antimicrobial, and anti‐inflammatory. Various studies have demonstrated the therapeutic and biological activities of Brb, but there is a lack of a precise review to manifest the signaling pathway of action of Brb. The nuclear factor erythroid 2‐related factor 2 (Nrf2) is a highly conserved pathway which mainly involves in preservation of redox balance. At the present review, we describe the therapeutic and biological activities of Brb as well as the relevant mechanisms specially focused on the Nrf2 signaling pathway.
Prognostic significance of Epstein‐Barr virus viral load in patients with T1‐T2 nasopharyngeal cancer
Authors: Mazurek Agnieszka M. , Wygoda Andrzej , Rutkowski Tomasz , Olbryt Magdalena , Pietrowska Monika , Celejewska Agata , Składowski Krzysztof , Widłak Piotr
Published: October 2019

Nasopharyngeal cancer (NPC) is highly prevalent in southern Chinese populations but it is rare in most parts of the world. A few studies were performed in nonendemic regions of the world, and suggested the prognostic value of Epstein‐Barr virus (EBV) DNA load in blood. In this study, EBV DNA presence and viral load (VL) level in the blood of patients with NPC in Polish population were presented. In addition, its prognostic value for locoregional control among other clinicopathological features was evaluated. Patients with carcinoma of the nasopharynx treated definitively with radiotherapy or radiochemotherapy were included in the study. Real‐time polymerase chain reaction was performed for quantitating of EBV DNA in plasma. Among patients with NPC, 51% (22 of 43) were classified as EBV‐positive with the mean of the VL of 4934 ± 8693 copies/mL. Multiple regression analysis between log EBV DNA VL and clinical parameters revealed that the most important factors increasing the VLs were advanced N disease together with no‐smoking status and advanced T tumors. Multivariate Cox regression analysis revealed that T3‐T4 tumors were an independent prognostic factor for poor locoregional control. Analysis for the subgroup of patients with T1‐T2 tumors showed that T1‐T2 EBV‐negative patients had better locoregional control compared with T1‐T2 EBV‐positive, though without statistical significance. In conclusion, it seems that EBV DNA determination may have an important role in diagnostics of patients with NPC with T1‐T2 tumors indicating a subgroup with poorer prognosis, though it needs to be proven on a larger cohort.
Tenofovir monotherapy versus tenofovir plus entecavir combination therapy in HBeAg‐positive chronic hepatitis patients with partial virological response to entecavir
Authors: Wang Yong‐Hong , Liao Juan , Zhang Dong‐Mei , Wu Dong‐Bo , Tao Ya‐Chao , Wang Meng‐Lan , Chen En‐Qiang , Tang Hong
Published: October 2019

Aims

The aim of this retrospective study was to compare the efficacy and safety of tenofovir disoproxil fumarate (TDF) monotherapy and TDF + entecavir (ETV) combination therapy for chronic hepatitis B (CHB) patients with the partial virological response (PVR) to ETV.

Methods

CHB patients with PVR to ETV were switched to TDF monotherapy or TDF + ETV combination therapy. The primary efficacy outcome was a virological response (VR), and the secondary efficacy outcomes were hepatitis B e antigen (HBeAg) seroconversion and alanine aminotransferase (ALT) normalization. The primary safety outcomes were changes in serum creatinine and serum phosphorus levels.

Results

A total of 143 patients were investigated, including 63 patients in the TDF monotherapy group and 80 patients in the TDF + ETV combination therapy group. Baseline demographics and clinical characteristics were comparable between groups. The median age of patients was 44.5 years, and 76.2% of them were male. The VR rate in TDF + ETV group was higher than that of the TDF group at 48 weeks (88.8% vs 71.4%; P = .009). At 48 weeks, the HBeAg seroconversion rate of TDF + ETV group was higher than that of the TDF group (30% vs 15.9%; P = .049). There was no significant difference in the proportion of patients with elevated ALT in the TDF group and TDF + ETV group at 48 weeks (9.5% vs 7.5%; P = .665). After adjusting the treatment regimen, serum creatinine levels increased slightly and serum phosphorus level decreased slightly in both groups.

Conclusions

TDF + ETV combination therapy for 48 weeks had a higher VR rate than TDF monotherapy in CHB patients with PVR to ETV.
Assessment of Cartilage Repair Quality With the International Cartilage Repair Society Score and the Oswestry Arthroscopy Score
Authors: Paatela Teemu , Vasara Anna , Nurmi Heikki , Kautiainen Hannu , Kiviranta Ilkka
Published: October 2019

The International Cartilage Repair Society (ICRS) score and the Oswestry Arthroscopic Score (OAS) have been validated to evaluate repair tissue quality. However, the performance of these scores has not been studied in typical patients undergoing cartilage repair and who have lesions of varying sizes. In this study, we compared the performance of the ICRS and the OAS scores and analyzed the effect of lesion characteristics on the performance of these two scores. Cartilage repair quality was assessed in a total of 104 arthroscopic observations of cartilage repair sites of the knee in 62 patients after autologous chondrocyte implantation. Two observers scored the repair areas independently with the ICRS and the OAS scores. The performance of both scores was evaluated according to internal consistency and inter‐rater reliability and correlation between the scores. The frequency and proportion of disagreements were analyzed according to the repair site area and the given score. The correlation between the scores was good (r = 0.91, 95% confidence interval [CI]: 0.87–0.94). Both scores showed moderate internal consistency and inter‐rater reliability. Cronbach's α was 0.88 (95% CI: 0.80–0.92) for the ICRS score and 0.79 (95% CI: 0.70–0.86) for the OAS score. The intraclass correlation coefficient was 0.89 (95% CI: 0.84–0.92) for the ICRS and 0.81 (95% CI: 0.74–0.87) for the OAS scores. The frequency and proportion of disagreements were higher in larger repair sites. In arthroscopic use, both ICRS and OAS scores perform similarly, however, their reliability deteriorates as the lesion size increases. © 2019 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 38:555–562, 2020
Attenuation of Post‐Traumatic Osteoarthritis After Anterior Cruciate Ligament Injury Via Inhibition of Hedgehog Signaling
Authors: Takada Shinichiro , Nakamura Eiichiro , Sabanai Ken , Tsukamoto Manabu , Otomo Hajime , Kanoh Shinkichi , Murai Teppei , Fukuda Hokuto , Okada Yasuaki , Uchida Soshi , Sakai Akinori
Published: October 2019

We aimed to investigate whether post‐traumatic osteoarthritis (PTOA) progression is appropriately represented by a PTOA mouse model using a unique climbing cage to add mechanical loading after anterior cruciate ligament (ACL) transection and to determine how Hedgehog signaling inhibition prevents PTOA progression by observing time‐dependent morphological changes. This controlled laboratory study histologically compared mice with surgically‐induced ACL transection (ACLT) and those with voluntary increased activity in a climbing cage from 1 week postoperatively (ACLT + climbing). We generated conditional knockout (cKO) mice with a deleted Smoothened (Smo) gene. Time‐dependent histopathological, immunohistochemical, and gene expression analyses were performed. The ACLT + climbing group showed more severe cartilage defects and massive osteophyte formation than the ACLT group. Smo deletion significantly suppressed PTOA progression. The time‐dependent assessment revealed cartilaginous processes of equivalent size at the posterior tibial margin in the Smo cKO and control mice at 4 weeks postoperatively. However, at 8 weeks postoperatively, mature ossifying lesions were detected in the controls but not in Smo cKO mice. In the articular cartilage, ADAMTS5 and RUNX2 expression were observed in hypertrophic chondrocytes near the defective cartilage in controls but not in Smo cKO mice. Climbing exercise after ACLT accelerated PTOA progression more severely not only through increasing joint instability induced by ACLT but also through mechanical loading force induced by climbing exercise. Hedgehog signaling inhibition attenuated PTOA progression by suppressing chondrocyte hypertrophy induced by mechanical loads, to which ACL‐deficient athletes are usually exposed. Thus, Hedgehog signaling inhibition may be a therapeutic option to prevent arthritic changes in athletes. © 2019 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 38:609–619, 2020
Somatosensory Function Influences Aberrant Gait Biomechanics Following Anterior Cruciate Ligament Reconstruction
Authors: Blackburn Jonathan T. , Pietrosimone Brian , Spang Jeffrey T. , Goodwin Jonathan S. , Johnston Chris D.
Published: October 2019

Osteoarthritis is common following anterior cruciate ligament reconstruction (ALCR), and aberrant gait biomechanics are considered a primary contributor. Somatosensory dysfunction potentially alters gait biomechanics, but this association is unclear. Therefore, the purposes of this investigation were to compare somatosensory function between limbs and evaluate associations between somatosensory function and gait biomechanics linked to osteoarthritis development in individuals with ALCR. Seventy‐three volunteers with ALCR participated. Gait biomechanics (peak vertical ground reaction force magnitude and loading rate, peak internal knee extension and valgus moments, peak knee flexion and varus angles, and quadriceps/hamstrings co‐activation) were assessed as subjects walked at their preferred speed. The somatosensory function was assessed via joint position sense error (knee flexion) and vibratory perception threshold (femoral epicondyles, malleoli, and first metatarsal). Though somatosensory function did not differ between the ACLR and contralateral limbs, poorer joint position sense in the ACLR limb was associated with lower loading rates and internal knee extension moments, and greater co‐activation. Poorer vibratory perception at the medial and lateral malleoli and first metatarsal head in the ACLR limb was associated with lower loading rates, greater internal knee valgus moments and varus angles, and greater co‐activation. Poorer vibratory perception at the medial malleolus and first metatarsal head in the contralateral limb was associated with greater peak knee varus angles and internal knee valgus moments. These results suggest that future research evaluating rehabilitation approaches for improving somatosensory function is warranted as a potential approach for restoring normal gait biomechanics and reducing osteoarthritis risk. © 2019 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 38:620–628, 2020
ZnO and TiO2 clusters as catalyst in the addition and abstraction reaction of acrylic acid with the OH radical
Authors: Aazaad Basheer , Lakshmipathi Senthilkumar
Published: October 2019

The present work displays the theoretical analysis on the role of metal oxide clusters as an effective catalyst in the reaction between acrylic acid and OH radical, which has an energy barrier of 12.4 kcal/mol. The formation of metal oxide cluster such as ZnO and TiO2 with varying size from monomer to hexamer is analyzed using cohesive energy, which increases with cluster size. Adsorption of acrylic acid on clusters reveals that dimer ZnO and tetramer TiO2 are good adsorbed entities. The dimer ZnO and tetramer TiO2 clusters have reduced the barrier height. However, from the thermodynamical analysis of H‐abstraction and OH addition reaction, the dimer ZnO cluster is found to be a good catalyst than a tetramer TiO2 cluster. The favorable H abstraction and OH addition reactions are feasible at the active methylene group (–CH). OH addition reactions dominate over the H abstraction reaction. Further, the presence of metal oxide clusters enhances the rate of the reaction between acrylic acid and OH radical. The kinetics of the favorable reaction with a dimer ZnO cluster has a rate constant of 7.80 × 10−11 cm3 molecule−1 s−1, which is higher than the literature report (1.75 × 10−11 cm3 molecule−1 s−1). Overall, ZnO and TiO2 metal oxide clusters can be effectively utilized as catalyst.
Differential Impact of Age Among Liver Transplant Candidates With and Without Hepatocellular Carcinoma
Authors: Cullaro Giuseppe , Rubin Jessica B. , Mehta Neil , Lai Jennifer C.
Published: October 2019

Hepatocellular carcinoma (HCC) is the fastest‐rising cause of cancer‐related mortality in the United States and is a leading indication for liver transplantation (LT). Changes have been noted in the age of the population with chronic liver disease, but how this change affects patients with HCC is unknown. This study aims to characterize trends and transplant‐associated outcomes among patients ≥65 years old listed for LT with HCC. Using the United Network for Organ Sharing database, we analyzed all patients ≥18 years old listed for LT during 2003‐2017 in the United States in 2 groups (<65 or ≥65 years). Time trends between HCC and non‐HCC patients were compared and stratified by disease etiology. Competing‐risks and Cox proportional hazards regressions associated HCC and age with wait‐list and post‐LT survival. There were 161,724 LT candidates included: 14% were ≥65 years old at listing and 25% had HCC. The proportion of patients ≥65 years old rose significantly faster among those with HCC, as compared with those without HCC (Δ = 0.80; P < 0.001). Age ≥65 years was significantly associated with both wait‐list mortality (adjusted subhazard ratio, 1.51; 95% confidence interval [CI], 1.40‐1.64) and post‐LT mortality (adjusted hazard ratio, 1.50; 95% CI, 1.41‐1.60) in the multivariate analysis. There were significant interactions between age and HCC on both wait‐list (P < 0.001) and post‐LT mortality (P = 0.04), suggesting that older age does not impact patients with HCC as much as patients without HCC. The proportion of older adults with HCC listed for LT has nearly tripled from 2003 to 2017, and the rapidly growing population of older adults with HCC may provide an opportunity to expand LT access without compromising outcomes.
Prediction of Passive Membrane Permeability by Semi‐Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion
Authors: Fukunishi Yoshifumi , Mashimo Tadaaki , Kurosawa Takashi , Wakabayashi Yoshinori , Nakamura Hironori K. , Takeuchi Koh
Published: October 2019

Membrane permeability is an important property of drugs in adsorption. Many prediction methods work well for small molecules, but the prediction of middle‐molecule permeability is still difficult. In the present study, we modified a classical permeability model based on Fick's law to study passive membrane permeability. The model consisted of the distribution of solute from water to membrane and the diffusion of solute in each solvent. The diffusion coefficient is the inverse of the resistance, and we examined the inertial resistance in addition to the viscous resistance, the latter of which has been widely used in permeability prediction. Also, we examined three models changing the balance between the diffusion of solute in membrane and the conformational change of solute. The inertial resistance improved the prediction results in addition to the viscous resistance. The models worked well not only for small molecules but also for middle molecules, whose structures have more conformational freedom.
Evaluating the feasibility of creatine‐weighted CEST MRI in human brain at 7 T using a Z‐spectral fitting approach
Authors: Singh Anup , Debnath Ayan , Cai Kejia , Bagga Puneet , Haris Mohammad , Hariharan Hari , Reddy Ravinder
Published: October 2019

The current study aims to evaluate the feasibility of creatine (Cr) chemical exchange saturation transfer (CEST)‐weighted MRI at 7 T in the human brain by optimizing the saturation pulse parameters and computing contrast using a Z‐spectral fitting approach. The Cr‐weighted (Cr‐w) CEST contrast was computed from phantoms data. Simulations were carried out to obtain the optimum saturation parameters for Cr‐w CEST with lower contribution from other brain metabolites. CEST‐w images were acquired from the brains of four human subjects at different saturation parameters. The Cr‐w CEST contrast was computed using both asymmetry analysis and Z‐spectra fitting approaches (models 1 and 2, respectively) based on Lorentzian functions. For broad magnetization transfer (MT) effect, Gaussian and Super‐Lorentzian line shapes were also evaluated. In the phantom study, the Cr‐w CEST contrast showed a linear dependence on concentration in physiological range and a nonlinear dependence on saturation parameters. The in vivo Cr‐w CEST map generated using asymmetry analysis from the brain represents mixed contrast with contribution from other metabolites as well and relayed nuclear Overhauser effect (rNOE). Simulations provided an estimate for the optimum range of saturation parameters to be used for acquiring brain CEST data. The optimum saturation parameters for Cr‐w CEST to be used for brain data were around B1rms = 1.45 μT and duration = 2 seconds. The Z‐spectral fitting approach enabled computation of individual components. This also resulted in mitigating the contribution from MT and rNOE to Cr‐w CEST contrast, which is a major source of underestimation in asymmetry analysis. The proposed modified z‐spectra fitting approach (model 2) is more stable to noise compared with model 1. Cr‐w CEST contrast obtained using fitting was 6.98 ± 0.31% in gray matter and 5.45 ± 0.16% in white matter. Optimal saturation parameters reduced the contribution from other CEST effects to Cr‐w CEST contrast, and the proposed Z‐spectral fitting approach enabled computation of individual components in Z‐spectra of the brain. Therefore, it is feasible to compute Cr‐w CEST contrast with a lower contribution from other CEST and rNOE.
State of the art in cystic fibrosis pharmacology—Optimization of antimicrobials in the treatment of cystic fibrosis pulmonary exacerbations: I. Anti‐methicillin‐resistant Staphylococcus aureus (MRSA) antibiotics
Authors: Epps Quovadis J. , Epps Kevin L. , Young David C. , Zobell Jeffery T.
Published: October 2019

Acute pulmonary exacerbations (APE) are a complication of cystic fibrosis (CF) and are associated with morbidity and mortality. Methicillin‐resistant Staphylococcus aureus (MRSA) is one of many organisms that has been detected in the airways of patients with CF. This review provides an evidence‐based summary of pharmacokinetic/pharmacodynamic (PK/PD), tolerability, and efficacy studies utilizing anti‐MRSA antibiotics (ie, ceftaroline, clindamycin, fluoroquinolone derivatives (ciprofloxacin, levofloxacin), glycopeptide derivatives (telavancin, vancomycin), linezolid, rifampin, sulfamethoxazole/trimethoprim (SMZ/TMP), and tetracycline derivatives (doxycycline, minocycline, tigecycline) in the treatment of APE and identifies areas where further study is warranted. A recent utilization study of antimicrobials for anti‐MRSA has shown some CF Foundation accredited care centers and affiliate programs are using doses higher than the FDA‐approved doses. Further studies are needed to determine the PK/PD properties in CF patients with clindamycin, minocycline, rifampin, SMZ/TMP, telavancin, and tigecycline; as well as, efficacy and tolerability studies with ciprofloxacin, clindamycin, doxycycline, levofloxacin, minocycline, rifampin, SMZ/TMP, in CF patients with MRSA.
Discontinuity‐Enhanced Thin Film Electrocatalytic Oxygen Evolution
Authors: Shih Ming‐Chi , Jhang Ren‐Huai , Tsai Ya‐Ting , Huang Chia‐Wei , Hung Yung‐Jr , Liao Mei‐Yi , Huang Jiaxing , Chen Chun‐Hu
Published: October 2019

Thin film electrocatalysts allow strong binding and intimate electrical contact with electrodes, rapid mass transfer during reaction, and are generally more durable than powder electrocatalysts, which is particularly beneficial for gas evolution reactions. In this work, using cobalt manganese oxyhydroxide, an oxygen evolution reaction (OER) electrocatalyst that can be grown directly on various electrodes as a model system, it is demonstrated that breaking a continuous film into discontinuous patches can significantly enhance the overall OER performance without sacrificing long‐term stability even under elevated electrocatalytic stress. Discontinuous films with higher edge‐to‐area ratios exhibits reduced overpotentials, increased turnover frequency, and more pronounced current increase after electrochemical conditioning. Operando Raman spectroscopy studies during electrocatalysis reveal that the film edges require lower potential barrier for activation. Introducing discontinuity into thin film electrocatalysis can thus lead to the realization of high performance yet highly robust systems for harsh gas evolution reactions.
Black Phosphorous Quantum Dots Sandwiched Organic Solar Cells
Authors: Wang Yifan , Li Jie , Li Tengfei , Wang Jiayu , Liu Kuan , Jiang Qianqian , Tang Jianguo , Zhan Xiaowei
Published: October 2019

Black phosphorous quantum dots (BPQDs) possess ambipolar charge transport, high mobility, and a tunable direct bandgap. Here, liquid‐exfoliated BPQDs are used as interlayers to modify both the electron transport layer and hole transport layer in organic solar cells (OSCs). The incorporation of BPQDs is beneficial to the formation of a cascade band structure and electron/hole transfer and extraction. The power conversion efficiency of the BPQDs‐incorporated OSC based on PTB7‐Th:FOIC blend is enhanced from 11.8% to 13.1%. In addition, power conversion efficiency enhancement is also achieved for other nonfullerene and fullerene‐based devices, demonstrating the universality of this interlayer methodology.
2D In2S3 Nanoflake Coupled with Graphene toward High‐Sensitivity and Fast‐Response Bulk‐Silicon Schottky Photodetector
Authors: Lu Jianting , Zheng Zhaoqiang , Yao Jiandong , Gao Wei , Zhao Yu , Xiao Ye , Li Jingbo
Published: October 2019

Silicon‐based electronic devices, especially graphene/Si photodetectors (Gr/Si PDs), have triggered tremendous attention due to their simple structure and flexible integration of the Schottky junction. However, due to the relatively poor light–matter interaction and mobility of silicon, these Gr/Si PDs typically suffer an inevitable compromise between photoresponsivity and response speed. Herein, a novel strategy for coupling 2D In2S3 with Gr/Si PDs is demonstrated. The introduction of the double‐heterojunction design not only strengthens the light absorption of graphene/Si but also combines the advantages of the photogating effect and photovoltaic effect, which suppresses the dark current, accelerates the separation of photogenerated carriers, and brings photoconductive gain. As a result, In2S3/graphene/Si devices present an ultrahigh photoresponsivity of 4.53 × 104 A W−1 and fast response speed less than 40 µs, simultaneously. These parameters are an order of magnitude higher than pristine Gr/Si PDs and among the best values compared with reported 2D materials/Si heterojunction PDs. Furthermore, the In2S3/graphene/Si PD expresses outstanding long‐term stability, with negligible performance degradation even after 1 month in air or 1000 cycles of operation. These findings highlight a simple and novel strategy for constructing high‐sensitivity and ultrafast Gr/Si PDs for further optoelectronic applications.
Holographic entanglement entropy is cutoff-covariant
Authors: Sorce Jonathan
Published: October 2019

Abstract

In the context of the AdS/CFT correspondence, it is often convenient to regulate infinite quantities in asymptotically anti-de Sitter spacetimes by introducing a sharp cutoff at some finite, large value of a particular radial coordinate. This procedure is a priori coordinate dependent, and may not be well-motivated in full, covariant general relativity; however, the fact that physically meaningful quantities such as the entanglement entropy can be obtained by such a regulation procedure suggests some underlying covariance. In this paper, we provide a careful treatment of the radial cutoff procedure for computing holographic entanglement entropy in asymptotically anti-de Sitter spacetimes. We prove two results that are frequently assumed in the literature, but that have not been carefully addressed: (i) that the choice of a “globally minimal surface” among several extremal candidates is independent of the choice of regulator, and (ii) that finite CFT quantities such as the mutual information which involve “divergence-cancelling” sums of entanglement entropies are well-defined under the usual prescription for computing covariant holographic entanglement entropy. Our results imply that the “globally minimal surface” prescription for computing the holographic entanglement entropy is well-posed from the perspective of general relativity, and thus support the widely-held belief that this is the correct prescription for identifying the entanglement wedge of a boundary subregion in AdS/CFT. We also comment on the geometric source of state-dependent divergences in the holographic entanglement entropy, and identify precisely the regime of validity of the “vacuum subtraction” protocol for regulating infinite entanglement entropies in arbitrary states by comparing them to the entanglement entropies of identical regions in the vacuum. Our proofs make use of novel techniques for the covariant analysis of extremal surfaces, which are explained in detail and may find use more broadly in the study of holographic entanglement entropy.
3C seismic data processing and interpretation: a case study from Carpathian Foredeep basin
Authors: Szymańska-Małysa Żaneta , Dubiel Paweł
Published: October 2019

Chałupki Dębniańskie seismic profile 2D–3C is located in Carpathian Foredeep basin, Poland, and is an object of interest for geologists and geophysicists due to the presence of gas-bearing layers. Multicomponent seismic plays a significant role in supporting reservoir analysis related to accumulations of crude oil and natural gas. The purpose of the research was the optimal processing workflow design, which integrated seismic images of three-component 2D seismic line (2D–3C seismic). A complete processing flow for vertical and both horizontal components was conducted to obtain stacks and prestack gathers with preserved amplitude relations (RAP processing). The main issue of the research was the interpretation of S-wave velocity, which was not provided by well log data. The obtained results increased the reliability of seismic interpretation within Chałupki Dębniańskie area. The research provided valuable information regarding amplitude anomalies and helped in the verification of the potential gas accumulations. Several reservoir analysis tools were tested, including seismic attributes and AVO analysis. Conducted research confirmed the existence of reservoir which is characterized by good reservoir parameters.
On matching integral graphs
Authors: Khalashi Ghezelahmad Somayeh
Published: October 2019

The matching polynomial of a graph has coefficients that give the number of matchings in the graph. In this paper, we determine all connected graphs on eight vertices whose matching polynomials have only integer zeros. A graph is matching integral if the zeros of its matching polynomial are all integers. We show that there are exactly two matching integral graphs on eight vertices.
Terrestrial gravity fluctuations
Authors: Harms Jan
Published: October 2019

Terrestrial gravity fluctuations are a target of scientific studies in a variety of fields within geophysics and fundamental-physics experiments involving gravity such as the observation of gravitational waves. In geophysics, these fluctuations are typically considered as signal that carries information about processes such as fault ruptures and atmospheric density perturbations. In fundamental-physics experiments, it appears as environmental noise, which needs to be avoided or mitigated. This article reviews the current state-of-the-art of modeling high-frequency terrestrial gravity fluctuations and of gravity-noise mitigation strategies. It hereby focuses on frequencies above about 50 mHz, which allows us to simplify models of atmospheric gravity perturbations (beyond Brunt–Väisälä regime) and it guarantees as well that gravitational forces on elastic media can be treated as perturbation. Extensive studies have been carried out over the past two decades to model contributions from seismic and atmospheric fields especially by the gravitational-wave community. While terrestrial gravity fluctuations above 50 mHz have not been observed conclusively yet, sensitivity of instruments for geophysical observations and of gravitational-wave detectors is improving, and we can expect first observations in the coming years. The next challenges include the design of gravity-noise mitigation systems to be implemented in current gravitational-wave detectors, and further improvement of models for future gravitational-wave detectors where terrestrial gravity noise will play a more important role. Also, many aspects of the recent proposition to use a new generation of gravity sensors to improve real-time earthquake early-warning systems still require detailed analyses.
Vascular retinal biomarkers improves the detection of the likely cerebral amyloid status from hyperspectral retinal images
Authors: Sharafi Sayed Mehran , Sylvestre Jean‐Philippe , Chevrefils Claudia , Soucy Jean‐Paul , Beaulieu Sylvain , Pascoal Tharick A. , Arbour Jean Daniel , Rhéaume Marc‐André , Robillard Alain , Chayer Céline , Rosa‐Neto Pedro , Mathotaarachchi Sulantha S. , Nasreddine Ziad S. , Gauthier Serge , Lesage Frédéric
Published: October 2019

Introduction

This study investigates the relationship between retinal image features and β‐amyloid (Aβ) burden in the brain with the aim of developing a noninvasive method to predict the deposition of Aβ in the brain of patients with Alzheimer's disease.

Methods

Retinal images from 20 cognitively impaired and 26 cognitively unimpaired cases were acquired (3 images per subject) using a hyperspectral retinal camera. The cerebral amyloid status was determined from binary reads by a panel of 3 expert raters on 18F‐florbetaben positron‐emission tomography (PET) studies. Image features from the hyperspectral retinal images were calculated, including vessels tortuosity and diameter and spatial‐spectral texture measures in different retinal anatomical regions.

Results

Retinal venules of amyloid‐positive subjects (Aβ+) showed a higher mean tortuosity compared with the amyloid‐negative (Aβ−) subjects. Arteriolar diameter of Aβ+ subjects was found to be higher than the Aβ− subjects in a zone adjacent to the optical nerve head. Furthermore, a significant difference between texture measures built over retinal arterioles and their adjacent regions were observed in Aβ+ subjects when compared with the Aβ−. A classifier was trained to automatically discriminate subjects combining the extracted features. The classifier could discern Aβ+ subjects from Aβ− subjects with an accuracy of 85%.

Discussion

Significant differences in texture measures were observed in the spectral range 450 to 550 nm which is known as the spectral region known to be affected by scattering from amyloid aggregates in the retina. This study suggests that the inclusion of metrics related to the retinal vasculature and tissue‐related textures extracted from vessels and surrounding regions could improve the discrimination performance of the cerebral amyloid status.