bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fine Control of the Redox Reactivity of a Nonheme Iron(III)–Peroxo Complex by Binding Redox‐Inactive Metal Ions
Authors: Bae Seong Hee , Lee Yong‐Min , Fukuzumi Shunichi , Nam Wonwoo 
Published: December 2016

AbstractRedox‐inactive metal ions are one of the most important co‐factors involved in dioxygen activation and formation reactions by metalloenzymes. In this study, we have shown that the logarithm of the rate constants of electron‐transfer and C−H bond activation reactions by nonheme iron(III)–peroxo complexes binding redox‐inactive metal ions, [(TMC)FeIII(O2)]+‐Mn+ (Mn+=Sc3+, Y3+, Lu3+, and La3+), increases linearly with the increase of the Lewis acidity of the redox‐inactive metal ions (ΔE), which is determined from the gzz values of EPR spectra of O2.−‐Mn+ complexes. In contrast, the logarithm of the rate constants of the [(TMC)FeIII(O2)]+‐Mn+ complexes in nucleophilic reactions with aldehydes decreases linearly as the ΔE value increases. Thus, the Lewis acidity of the redox‐inactive metal ions bound to the mononuclear nonheme iron(III)–peroxo complex modulates the reactivity of the [(TMC)FeIII(O2)]+‐Mn+ complexes in electron‐transfer, electrophilic, and nucleophilic reactions.
Boron‐Functionalized Graphene Oxide‐Organic Frameworks for Highly Efficient CO2 Capture
Authors: Haque Enamul , Islam Md. Monirul , Pourazadi Ehsan , Sarkar Shuranjan , Harris Andrew T. , Minett Andrew I. , Yanmaz Ekrem , Alshehri Saad M. , Ide Yusuke , Wu Kevin C.‐W. , Kaneti Yusuf Valentino , Yamauchi Yusuke , Hossain Md. Shahriar A 
Published: December 2016

AbstractThe capture and storage of CO2 have been suggested as an effective strategy to reduce the global emissions of greenhouse gases. Hence, in recent years, many studies have been carried out to develop highly efficient materials for capturing CO2. Until today, different types of porous materials, such as zeolites, porous carbons, N/B‐doped porous carbons or metal‐organic frameworks (MOFs), have been studied for CO2 capture. Herein, the CO2 capture performance of new hybrid materials, graphene‐organic frameworks (GOFs) is described. The GOFs were synthesized under mild conditions through a solvothermal process using graphene oxide (GO) as a starting material and benzene 1,4‐diboronic acid as an organic linker. Interestingly, the obtained GOF shows a high surface area (506 m2 g−1) which is around 11 times higher than that of GO (46 m2 g−1), indicating that the organic modification on the GO surface is an effective way of preparing a porous structure using GO. Our synthetic approach is quite simple, facile, and fast, compared with many other approaches reported previously. The synthesized GOF exhibits a very large CO2 capacity of 4.95 mmol g−1 at 298 K (1 bar), which is higher those of other porous materials or carbon‐based materials, along with an excellent CO2/N2 selectivity of 48.8.
Operational Optimization for Microgrid of Buildings with Distributed Solar Power and Battery
Authors: Zhang Yuanming , Jia Qing‐Shan 
Published: December 2016

AbstractImproving building energy efficiency is significant for energy conservation and environmental protection. When there are multiple buildings with solar power generation and batteries connected in a microgrid, coordinating the distributed energy supply and consumption may substantially improve the energy efficiency. We consider this important problem in this paper and make the following three major contributions. First, we formulate the operation optimization of a microgrid of buildings as a two‐stage stochastic programming problem. Second, the problem is transformed into a stochastic mixed‐integer linear programming. Then the scenario method is used to solve the problem. Third, case studies of a university campus is presented. The numerical results show that coordinating the distributed solar power and battery can reduce the operational cost of the microgrid.
Improving metabolite production in microbial co‐cultures using a spatially constrained hydrogel
Authors: Smith Matthew J. , Francis Matthew B. 
Published: December 2016

ABSTRACTMicrobial co‐cultures promise the development of more efficient bioproductions. However, the design of obligate mutualisms is complicated when using organisms that possess differing growth rates or incompatible media requirements. In this work, we investigate sucrose production by cscB Synechococcus elongatus PCC 7942 within a polyacrylate hydrogel matrix. This system secretes sucrose only when the hydrogel is spatially constrained, demonstrating a new utilization of hydrogel swelling pressure to control the osmotic strength of a microbial microenvironment. The sucrose produced via the constrained microbial hydrogel is used to grow the diazotrophic organism, Azotobacter vinelandii, in a mutually dependent fashion. The growth of this hydrogel‐based coculture has several advantages over batch cultures, including better growth over a longer period of time and decreased salt stress on A. vinelandii. Biotechnol. Bioeng. 2017;114: 1195–1200. © 2016 Wiley Periodicals, Inc.
QSAR models for prediction of chromatographic behavior of homologous Fab variants
Authors: Robinson Julie R. , Karkov Hanne S. , Woo James A. , Krogh Berit O. , Cramer Steven M. 
Published: December 2016

ABSTRACTWhile quantitative structure activity relationship (QSAR) models have been employed successfully for the prediction of small model protein chromatographic behavior, there have been few reports to date on the use of this methodology for larger, more complex proteins. Recently our group generated focused libraries of antibody Fab fragment variants with different combinations of surface hydrophobicities and electrostatic potentials, and demonstrated that the unique selectivities of multimodal resins can be exploited to separate these Fab variants. In this work, results from linear salt gradient experiments with these Fabs were employed to develop QSAR models for six chromatographic systems, including multimodal (Capto MMC, Nuvia cPrime, and two novel ligand prototypes), hydrophobic interaction chromatography (HIC; Capto Phenyl), and cation exchange (CEX; CM Sepharose FF) resins. The models utilized newly developed “local descriptors” to quantify changes around point mutations in the Fab libraries as well as novel cluster descriptors recently introduced by our group. Subsequent rounds of feature selection and linearized machine learning algorithms were used to generate robust, well‐validated models with high training set correlations (R2 > 0.70) that were well suited for predicting elution salt concentrations in the various systems. The developed models then were used to predict the retention of a deamidated Fab and isotype variants, with varying success. The results represent the first successful utilization of QSAR for the prediction of chromatographic behavior of complex proteins such as Fab fragments in multimodal chromatographic systems. The framework presented here can be employed to facilitate process development for the purification of biological products from product‐related impurities by in silico screening of resin alternatives. Biotechnol. Bioeng. 2017;114: 1231–1240. © 2016 Wiley Periodicals, Inc.
Different Products of the Reduction of (N),C,N‐Chelated Antimony(III) Compounds: Competitive Formation of Monomeric Stibinidenes versus 1H‐2,1‐Benzazastiboles
Authors: Vránová Iva , Alonso Mercedes , Jambor Roman , Růžička Aleš , Turek Jan , Dostál Libor 
Published: December 2016

AbstractThe reduction of N,C,N‐chelated antimony(III) chlorides [C6H3‐2,6‐(CH=NR)2]SbCl2 (R=Ph (1), tBu (2), Dip (3); Dip=2,6‐iPr2C6H3) with an appropriate amount of KC8 or Li[AlH4] resulted in the formation of rare examples of monomeric stibinidenes [C6H3‐2,6‐(CH=NR)2]Sb (R=Ph (4), tBu (5), Dip (6)). Similarly, the reduction of compounds 1 or 2 by two equivalents of K[B(sBu)3H] led to the stibinidenes 4 and 5. In contrast, the analogous reaction of compound 3 resulted in the formation of an unprecedented stibinidene [C6H3‐2‐(CH=NR)‐6‐(CH2NHR)]Sb (7) (R=Dip), in which the hydrogen atoms that come from the K[B(sBu)3H] are incorporated into the ligand backbone. To gain further insight into this intriguing reactivity with K[B(sBu)3H] and to assess the influence of the substitution at both the antimony atom and pendant substituents, we prepared compounds [C6H3‐2‐(CH=NDip)]Sb(Ph)Cl (8) and [C6H2‐2‐(CH=NDip)‐4,6‐(tBu)2]SbCl2 (9). The treatment of compound 8 with K[B(sBu)3H] smoothly led to the 1‐Ph‐2‐Dip‐1H‐2,1‐benzazastibole (11), whereas the reaction of compound 9 with K[B(sBu)3H] resulted in either tBu‐substituted 1‐Cl‐2‐Dip‐1H‐2,1‐benzazastibole (13) or the formation of unprecedented Sb−Sb dimer bis(2‐Dip‐1H‐2,1‐benzazastibole) (12) depending on the reaction stoichiometry. The miscellaneous reactivity of antimony(III) precursors with reducing agents together with the structure and bonding of the resulting products has also been investigated from a theoretical point of view.
Constructing Implantable SrTiO3:Yb,Ho Nanofibers for NIR‐Triggered and Optically Monitored Chemotherapy
Authors: Fu Yike , Fang Chao , Ren Zhaohui , Xu Gang , Li Xiang , Han Gaorong 
Published: December 2016

AbstractLight‐responsive and photoluminescent (PL) drug‐delivery platforms have sparked fascinating advancements in personalized tumor chemotherapy due to their unique characteristics in biological imaging and manipulated release kinetics. Herein, implantable Yb3+ and Ho3+ co‐doped strontium titanate (SrTiO3:Yb,Ho) nanofibers were synthesized and decorated on the surface with polyacrylic acid (PAA) molecules. The preliminary in vitro assay confirmed that this implantable fibrous mesh presented sound cytocompatibility. The PAA surface decoration improved the loading capacity of an anticancer drug (doxorubicin (DOX)) and effectively prevented a daunting burst release in a neutral aqueous environment. Owing to the electrostatic bond between PAA and DOX molecules, low‐pH microenvironments and NIR (λ=808 nm) irradiation both induced significantly accelerated DOX release and consequently enhanced the local cancer‐cell‐killing effect. Additionally, the ratio of green‐to‐red emission (I545/I655) from the SrTiO3:Yb,Ho‐PAA fibers responded effectively to the DOX release progress and dosage due to a fluorescence resonance energy transfer (FRET) effect. This unique characteristic enabled optical monitoring of the delivery progress in a timely manner. These SrTiO3:Yb,Ho‐PAA nanofibers, with precise dual‐triggering and optical monitoring of DOX release, are expected to serve as a new implantable drug delivery platform for personalized chemotherapy in the future.
Postdiagnosis social networks and breast cancer mortality in the After Breast Cancer Pooling Project
Authors: Kroenke Candyce H. , Michael Yvonne L. , Poole Elizabeth M. , Kwan Marilyn L. , Nechuta Sarah , Leas Eric , Caan Bette J. , Pierce John , Shu Xiao‐Ou , Zheng Ying , Chen Wendy Y. 
Published: December 2016

BACKGROUNDLarge social networks have been associated with better overall survival, though not consistently with breast cancer (BC)–specific outcomes. This study evaluated associations of postdiagnosis social networks and BC outcomes in a large cohort.METHODSWomen from the After Breast Cancer Pooling Project (n = 9267) provided data on social networks within approximately 2 years of their diagnosis. A social network index was derived from information about the presence of a spouse/partner, religious ties, community ties, friendship ties, and numbers of living first‐degree relatives. Cox models were used to evaluate associations, and a meta‐analysis was used to determine whether effect estimates differed by cohort. Stratification by demographic, social, tumor, and treatment factors was performed.RESULTSThere were 1448 recurrences and 1521 deaths (990 due to BC). Associations were similar in 3 of 4 cohorts. After covariate adjustments, socially isolated women (small networks) had higher risks of recurrence (hazard ratio [HR], 1.43; 95% confidence interval [CI], 1.15‐1.77), BC‐specific mortality (HR, 1.64; 95% CI, 1.33‐2.03), and total mortality (HR, 1.69; 95% CI, 1.43‐1.99) than socially integrated women; associations were stronger in those with stage I/II cancer. In the fourth cohort, there were no significant associations with BC‐specific outcomes. A lack of a spouse/partner (P = .02) and community ties (P = .04) predicted higher BC‐specific mortality in older white women but not in other women. However, a lack of relatives (P = .02) and friendship ties (P = .01) predicted higher BC‐specific mortality in nonwhite women only.CONCLUSIONSIn a large pooled cohort, larger social networks were associated with better BC‐specific and overall survival. Clinicians should assess social network information as a marker of prognosis because critical supports may differ with sociodemographic factors.Cancer2017;123:1228–1237.©2016 American Cancer Society.
Visible‐Light‐Driven Photocatalytic Transformation of α,β‐Unsaturated‐N‐Tosylhydrazones: A Novel Route to Allylic Sulfones
Authors: Parisotto Stefano , Garreffa Gabriele , Canepa Carlo , Diana Eliano , Pellegrino Francesco , Priola Emanuele , Prandi Cristina , Maurino Valter , Deagostino Annamaria 
Published: December 2016

AbstractThe first example of a visible‐light‐driven transformation of α,β‐unsaturated sulfonylhydrazones to allylic sulfones is described. The reaction is carried out under very mild conditions affording allylic sulfones by generation of highly delocalized radicals, crucial in promoting nitrogen loss instead of the commonly observed intramolecular hydroamination. Moreover, the mechanism has been investigated demonstrating the generation of a vinyl radical intermediate.
Efficient and Facile Fabrication of Glucose Biosensor Based on Electrochemically Etched Porous HOPG Platform
Authors: Li Meixiu , Cui Liang , Niu Fushuang , Ji Xuqiang , Xu Yuanhong , Liu Jingquan 
Published: December 2016

AbstractHerein, a uniform porous highly oriented pyrolytic graphite (HOPG) electrode was prepared via diazonium salt assisted electrochemical etching method and firstly utilized to immobilize enzymes for the construction of a high‐performance glucose biosensor. The formation mechanism and morphology structure of the porous HOPG electrode were investigated using atomic force microscopy (AFM), X‐ray photoelectron spectroscopy (XPS) and X‐ray diffraction (XRD) characterizations. The glucose oxidase (GOx) was functionalized with pyrene groups and then immobilized on the porous HOPG substrate through π‐π stacking interactions and hydrogen bonding. As a result, eight times higher oxidation current density can be obtained for a given glucose concentration for the porous HOPG electrode than the pristine one. Detection limit of 5 μM for glucose was achieved for the as‐fabricated biosensor. It was obtained that 78 % biocatalytical activity of GOx can be retained after the pyrene functionalization and 65.7 % one can even be maintained after four weeks, which confirmed the high efficiency and good stability of the as‐prepared biosensor. What's more, it can be anticipated that various other enzymes can be loaded into this porous HOPG platform using the same enzyme modification methodology for the construction of efficient biosensors.
Hybrid experimental performance of a full‐scale two‐story buckling‐restrained braced RC frame
Authors: Wu An‐Chien , Tsai Keh‐Chyuan , Yang Hsun‐Horng , Huang Jie‐Luen , Li Chao‐Hsien , Wang Kung‐Juin , Khoo Hsen‐Han 
Published: December 2016

SummaryThis paper proposes a novel implementation of buckling‐restrained braces (BRB) in new reinforced concrete (RC) frame construction. Seismic design and analysis methods for using a proposed steel cast‐in anchor bracket (CAB) to transfer normal and shear forces between the BRB and RC members are investigated. A full‐scale two‐story RC frame with BRBs (BRB‐RCF) is tested using hybrid and cyclic loading test procedures. The BRBs were arranged in a zigzag configuration and designed to resist 70% of the story shear. The gusset design incorporates the BRB axial and RCF actions, while the beam and column members comply with ACI 318‐14 seismic design provisions. Test results confirm that the BRBs enhanced the RCF stiffness, strength, and ductility. The hysteresis energy dissipation ratios in the four hybrid tests range from 60% to 94% in the two stories, indicating that BRBs can effectively dissipate seismic input energy. When the inter‐story drift ratio for both stories reached 3.5% in the cyclic loading test, the overall lateral force versus deformation response was still very stable. No failure of the proposed steel CABs and RC discontinuity regions was observed. This study demonstrates that the proposed design and construction methods for the CABs are effective and practical for real applications. Copyright © 2016 John Wiley & Sons, Ltd.
Examining the effect of geomorphic characteristics on pool temperatures for native fish habitat management in mountainous stream networks
Authors: Laurel DeAnna , Wohl Ellen 
Published: December 2016

AbstractStream temperature is a critical habitat parameter for cold‐water fish, many species of which now exist in geographically fragmented populations within the western United States. To assist managers in identifying thermally suitable fish habitat, we used data from 31 pools on streams of the White River National Forest in Colorado, USA to create multiple regression models to predict summer pool temperature metrics related to lethal and sublethal thermal tolerances of fish. We modeled the 7‐day mean of daily maximum pool temperature for the warmest 7 days and the mean temperature of the warmest month, using air temperature and several geomorphic parameters. The strongest predictor variables of these temperature metrics were drainage area, discharge, and residual pool volume. Most previous studies found air temperature to be the strongest predictor variable for pool temperature, but for the mountain streams in this study, variables related to stream flow volume and stream morphology had better predictive power. The models, created from and tested against field data, were able to explain 66% and 51% of the variability in monthly mean and 7‐day mean pool temperatures, respectively, and had prediction errors of less than 2°C. The reach‐scale approach developed here, which includes geomorphically relevant predictors of pool temperature, should be applicable to other mountainous river networks. Copyright © 2016 John Wiley & Sons, Ltd.
Temporal and spatial behavior of pharmaceuticals in Narragansett Bay, Rhode Island, United States
Authors: Cantwell Mark G. , Katz David R. , Sullivan Julia C. , Ho Kay , Burgess Robert M. 
Published: December 2016

Abstract

The behavior and fate of pharmaceutical ingredients in coastal marine ecosystems are not well understood. To address this, the spatial and temporal distribution of 15 high-volume pharmaceuticals were measured over a 1-yr period in Narragansett Bay (RI, USA) to elucidate factors and processes regulating their concentration and distribution. Dissolved concentrations ranged from below detection to 313 ng/L, with 4 pharmaceuticals present at all sites and sampling periods. Eight pharmaceuticals were present in suspended particulate material, ranging in concentration from below detection to 44 ng/g. Partitioning coefficients were determined for some pharmaceuticals, with their range and variability remaining relatively constant throughout the study. Normalization to organic carbon content provided no benefit, indicating other factors played a greater role in regulating partitioning behavior. Within the upper bay, the continuous influx of wastewater treatment plant effluents resulted in sustained, elevated levels of pharmaceuticals. A pharmaceutical concentration gradient was apparent from this zone to the mouth of the bay. For most of the pharmaceuticals, there was a strong relationship with salinity, indicating conservative behavior within the estuary. Short flushing times in Narragansett Bay coupled with pharmaceuticals’ presence overwhelmingly in the dissolved phase indicate that most pharmaceuticals will be diluted and transported out of the estuary, with only trace amounts of several compounds sequestered in sediments. The present study identifies factors controlling the temporal and spatial dynamics of dissolved and particulate pharmaceuticals; their partitioning behavior provides an increased understanding of their fate, including bioavailability in an urban estuary. Environ Toxicol Chem 2017;36:1846–1855. Published 2016 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.
Monotone nonlinear finite‐volume method for nonisothermal two‐phase two‐component flow in porous media
Authors: Schneider Martin , Flemisch Bernd , Helmig Rainer 
Published: December 2016

SummaryThis article presents a new nonlinear finite‐volume scheme for the nonisothermal two‐phase two‐component flow equations in porous media. The face fluxes are approximated by a nonlinear two‐point flux approximation, where transmissibilities nonlinearly depend on primary variables. Thereby, we mainly follow the ideas proposed by Le Potier combined with a harmonic averaging point interpolation strategy for the approximation of arbitrary heterogeneous permeability fields on polygonal grids. The behavior of this interpolation strategy is analyzed, and its limitation for highly anisotropic permeability tensors is demonstrated. Moreover, the condition numbers of occurring matrices are compared with linear finite‐volume schemes. Additionally, the convergence behavior of iterative solvers is investigated. Finally, it is shown that the nonlinear scheme is more efficient than its linear counterpart. Copyright © 2016 John Wiley & Sons, Ltd.
Serum level of CXCL10 is associated with inflammatory prognostic biomarkers in patients with diffuse large B‐cell lymphoma
Authors: Hong Jung Yong , Ryu Kyung Ju , Lee Ji Yean , Park Chaehwa , Ko Young Hyeh , Kim Won Seog , Kim Seok Jin 
Published: December 2016

AbstractInflammatory biomarkers, such as the neutrophil to lymphocyte ratio (NLR), lymphocyte to monocyte ratio (LMR), and Glasgow Prognostic Score (GPS) have been proposed to predict prognosis in diffuse large B‐cell lymphoma (DLBCL). C‐X‐C motif ligand 10 (CXCL10) is a chemokine released from inflammatory cells in the tumor microenvironment and is known to promote tumor cell migration and invasion. In this study, we investigated the clinical impact of pretreatment serum level of CXCL10 on the prognostic value of inflammatory biomarkers in 313 patients with DLBCL who were enrolled into a prospective cohort study. Serum level of CXCL10 was measured in archived pretreatment frozen samples. The high CXCL10 (>median value) group was significantly associated with high tumor burden status, including advanced stage (III‐IV), elevated serum lactic dehydrogenase, and a higher risk International Prognostic Index. Progression‐free survival of the high CXCL10 group was significantly worse than that of the low CXCL10 group, and secondary central nervous system involvement was more frequent in the high CXCL10 group. High CXCL10 was associated with high C‐reactive protein level (r = 0.246), low albumin level (r = −0.289), low absolute lymphocyte count (r = −0.185), and risk stratification according to NLR, LMR, and GPS. C‐X‐C motif ligand 10 promoted cell migration of patient‐derived cells and several DLBCL cell lines. However, the prognostic value of high CXCL10 was lost in the multivariate analyses. Nevertheless, we suggest serum CXCL10 may have clinical value if it can be more easily assessed because of its contribution to the prognostic value of NLR, LMR, and GPS in DLBCL.