bluuebunny/crossref_metadata_2025_split huggingface dataset:
Optimisation of the Population Monte Carlo algorithm: Application to constraining isocurvature models with cosmic microwave background data
Authors: Moodley D. , Moodley K. 
Published: June 2016

AbstractWe optimise the parameters of the Population Monte Carlo algorithm using numerical simulations. The optimisation is based on an efficiency statistic related to the number of samples evaluated prior to convergence, and is applied to aD‐dimensional Gaussian distribution to derive optimal scaling laws for the algorithm parameters. More complex distributions such as the banana and bimodal distributions are also studied. We apply these results to a cosmological parameter estimation problem that uses CMB anisotropy data from the WMAP nine‐year release to constrain a six parameter adiabatic model and a fifteen parameter admixture model, consisting of correlated adiabatic and isocurvature perturbations. In the case of the adiabatic model and the admixture model we find that the number of sample points increase by factors of 3 and 20, respectively, relative to the optimal Gaussian case. This is due to degeneracies in the underlying parameter space. The WMAP nine‐year data constrain the admixture model to have an isocurvature fraction of 36.3 ± 2.8 %. (© 2016 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Optical characterization and the energy level scheme for Ce3+‐doped BaY2Si3O10 blue‐emitting phosphor
Authors: Wang Jianqing , Zhao Weiren 
Published: June 2016

AbstractA series of Ce3+‐activated blue‐emitting phosphors BaY2Si3O10 (BYSO) was designed and synthesized by a conventional solid‐state method. Upon ultraviolet light (250–370 nm) excitation, the obtained phosphors showed an intense blue emission band centered at 400–427 nm depending on doping concentration, and corresponding to the 5d→4f transition of Ce3+. The effects of doping concentration on crystal structure, emitting color, photoluminescence and photoluminescence excitation spectra, as well as the concentration quenching mechanism were studied in detail. The optimal doping concentration of Ce3+ in this phosphor was demonstrated to be about 0.75% and the concentration quenching mechanism can be ascribed to electric dipole–dipole interactions with a critical distance of ~38 Å. These fine luminescence properties indicate that BYSO:Ce3+ may be a potential blue phosphor for full‐color ultra‐violet (UV) white light emitting diodes (WLEDs).
Integrating biocompatible chemistry and manipulating cofactor partitioning in metabolically engineered Lactococcus lactis for fermentative production of (3S)‐acetoin
Authors: Liu Jianming , Solem Christian , Jensen Peter Ruhdal 
Published: June 2016

ABSTRACTBiocompatible chemistry (BC), that is, non‐enzymatic chemical reactions compatible with living organisms, is increasingly used in conjunction with metabolically engineered microorganisms for producing compounds that do not usually occur naturally. Here we report production of one such compound, (3S)‐acetoin, a valuable precursor for chiral synthesis, using a metabolically engineered Lactococcus lactis strain growing under respiratory conditions with ferric iron serving as a BC component. The strain used has all competing product pathways inactivated, and an appropriate cofactor balance is achieved by fine‐tuning the respiratory capacity indirectly via the hemin concentration. We achieve high‐level (3S)‐acetoin production with a final titer of 66 mM (5.8 g/L) and a high yield (71% of the theoretical maximum). To the best of our knowledge, this is the first report describing production of (3S)‐acetoin from sugar by microbial fermentation, and the results obtained confirm the potential that lies with BC for producing useful chemicals. Biotechnol. Bioeng. 2016;113: 2744–2748. © 2016 Wiley Periodicals, Inc.
Biofouling control by biostimulation of quorum‐quenching bacteria in a membrane bioreactor for wastewater treatment
Authors: Yu Huarong , Liang Heng , Qu Fangshu , He Junguo , Xu Guoren , Hu Huizhi , Li Guibai 
Published: June 2016

ABSTRACTBacterial quorum quenching (QQ) has been shown to be effective in controlling biofouling in membrane bioreactors (MBRs) for wastewater treatment. However, the encapsulation of a sufficient level of QQ bacteria is complicated and difficult. In plant research, gamma‐caprolactone (GCL), which is structurally similar to the quorum signal, N‐acyl homoserine lactone (AHL), was successfully used to specifically stimulate AHL‐degrading bacteria (biostimulation) in hydroponic systems to control blackleg and soft rot diseases in potato. In this study, the feasibility of enriching QQ bacteria from activated sludge by GCL was examined, and the effect of biostimulation on biofouling control in MBR treating domestic wastewater was investigated. The results showed that after enrichment with GCL, activated sludge could effectively degrade AHLs, and a QQ gene (qsdA) was augmented. The proposed biostimulation QQ strategy, by introducing and continuously dosing GCL, could significantly increase QQ activity, decrease AHL, control the secretion of extracellular polymeric substances (EPS), and thus, effectively control biofouling in an MBR. This biostimulation QQ strategy provides a more convenient option for biofouling control in MBR applications. Biotechnol. Bioeng. 2016;113: 2624–2632. © 2016 Wiley Periodicals, Inc.
The vitamin‐sensitive promoter PTHI11enables pre‐defined autonomous induction of recombinant protein production inPichia pastoris
Authors: Landes Nils , Gasser Brigitte , Vorauer‐Uhl Karola , Lhota Gabriele , Mattanovich Diethard , Maurer Michael 
Published: June 2016

ABSTRACTThe methylotrophic yeastPichia pastorisis widely used for production of recombinant proteins. Here we characterize a vitamin‐sensitive regulatory sequence, which can be controlled independently of the main culture medium compounds such as carbon, nitrogen, or phosphor source. TheTHI11promoter (PTHI11) sequence derives from a gene involved in biosynthesis of thiamine. For characterization, aP. pastorisstrain expressing recombinant human serum albumin under control of PTHI11was grown in the controlled environment of a bioreactor. The thiamine sensitivity of PTHI11was proven and specified in batch cultures containing different amounts of extracellular thiamine. Under non‐repressing conditions PTHI11offers a constitutive expression pattern with growth rate dependent product formation. Furthermore, promoter activity and thus product formation can be repressed for a desired period of time by supplementing the culture with a pre‐defined amount of exogenous thiamine. Once a threshold of biomass is reached, PTHI11driven expression starts autonomously without external intervention. Based on these findings a tailor‐made process strategy was developed and experimentally verified. Additionally, we compared theTHI11promoter with the commonly usedGAPpromoter. In conclusion, theTHI11promoter is a versatile and easy to control regulatory sequence which enables the realization of novel protein production strategies. Biotechnol. Bioeng. 2016;113: 2633–2643. © 2016 Wiley Periodicals, Inc.
NR2F2 regulates chondrogenesis of human mesenchymal stem cells in bioprinted cartilage
Authors: Gao Guifang , Zhang Xiao‐Fei , Hubbell Karen , Cui Xiaofeng 
Published: June 2016

ABSTRACTBioprinting as an advanced enabling technology has the capacity to construct tissues with respective anatomical structures. In order to maintain the precise printing resolution for anatomical tissue printing, cell seeding density in bioink is limited. Bone marrow derived mesenchymal stem cells (MSCs) are widely used for cartilage tissue engineering. However, the approach of ideal chondrogenic differentiation of MSCs without hypertrophy still remains elusive. Here, we reported NR2F2 plays a crucial role in MSC chondrogenesis in bioprinted cartilage. NR2F2 over‐expressed MSCs showed significantly enhanced chondrogenesis and NR2F2 knockdown cells demonstrated the exactly opposite behavior. We evaluated the cells cultured in monolayer, 3D pellet, and bioprinted 3D scaffold. All observations were consistent among gene expression, biochemical analysis, histological assay, and biomechanical evaluation. The data also revealed possible involvement of NR2F2 in mechanism of MSC chondrogenic differentiation under hypoxic culture condition. Biotechnol. Bioeng. 2017;114: 208–216. © 2016 Wiley Periodicals, Inc.
Preoperative renal dysfunction and mortality after non-cardiac surgery
Authors: Prowle J R , Kam E P Y , Ahmad T , Smith N C E , Protopapa K , Pearse R M 
Published: June 2016

Abstract

Background
Chronic kidney disease is an important preoperative risk factor. However, the association between renal dysfunction and risk of death has not been well explored in non-cardiac surgery.

Methods
Two prospective observational studies in non-cardiac surgery were analysed: the European Surgical Outcomes Study (EuSOS) and the UK National Confidential Enquiry into Patient Outcome and Death (NCEPOD). The relationship between preoperative estimated glomerular filtration rate (eGFR) and postoperative mortality was examined using multivariable Cox proportional hazards models.

Results
In EuSOS, 1580 (4·3 per cent) of 36 779 patients died in hospital; in NCEPOD, 298 (2·8 per cent) of 10 466 patients had died by 60 days after surgery. Chronic kidney disease (eGFR below 60·0 ml per min per 1·73 m2) was present in 6415 patients (17·4 per cent) in EuSOS and 2262 (21·6 per cent) in NCEPOD. Preoperative chronic kidney disease was associated with older age, men, diagnosis of diabetes, cardiovascular or respiratory disease, and non-elective surgery. Preoperative eGFR categories below 60·0 ml per min per 1·73 m2 were associated with increasing adjusted hazard ratios (HRs) for death compared with a value of 90·0 ml per min per 1·73 m2 and above. In EuSOS, the risk of death increased with lower eGFR category, to a maximum with eGFR 15·0–29·9 ml per min per 1·73 m2 (HR 3·37, 95 per cent c.i. 2·70 to 4·22). In NCEPOD, the risk of death also increased with declining eGFR and was maximal for eGFR below 15·0 ml per min per 1·73 m2 (HR 3·40, 1·78 to 6·50).

Conclusion
Renal dysfunction is an important risk factor for death after non-cardiac surgery and the risk increases steeply for patients with moderate to severe kidney dysfunction.
One‐Step Synthesis of Platinum Nanochain Networks toward Methanol Electrooxidation
Authors: Shang Changshuai , Hong Wei , Guo Yaxiao , Wang Jin , Wang Erkang 
Published: June 2016

AbstractThe catalytic properties of nanocrystals can be tuned by adjusting their morphologies. Herein, platinum (Pt) nanochain networks (NNWs) are synthesized by reducing chloroplatinic acid with ascorbic acid in the presence of Triton X‐100 and KI. Dendritic Pt nanomaterials (DNs) are synthesized under the same conditions without the introduction of KI. Structural characterizations show that the Pt NNWs are built up of interconnected nanochains. This catalyst shows superior catalytic performance over its counterpart Pt DNs and commercial Pt black when used for methanol electrooxidation. The special morphology of Pt NNWs is believed to play a key role in improving the catalytic performance. This study provides more information about the relationships between catalytic property and morphology and offers some guidance for the preparation of one‐dimensional nanomaterials. Catalysts with similar structures show great potential for use in direct methanol fuel cells.
Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles Towards Benzimidazole‐2‐ylidene Ligands
Authors: Rodríguez‐Castillo María , Lugo‐Preciado Gustavo , Laurencin Danielle , Tielens Frederik , van der Lee Arie , Clément Sébastien , Guari Yannick , López‐de‐Luzuriaga José M. , Monge Miguel , Remacle Françoise , Richeter Sébastien 
Published: June 2016

AbstractThe reactivity of benzimidazol‐2‐ylidenes with respect to gold nanoparticles (AuNPs) has been investigated using a combined experimental and computational approach. First, the grafting of benzimidazol‐2‐ylidenes bearing benzyl groups on the nitrogen atoms is described, and comparisons are made with structurally similar N‐heterocyclic carbenes (NHCs) bearing other N‐groups. Similar reactivity was observed for all NHCs, with 1) the erosion of the AuNPs under the effect of the NHC and 2) the formation of bis(NHC) gold complexes. DFT calculations were performed to investigate the modes of grafting of such ligands, to determine adsorption energies, and to rationalize the spectroscopic data. Two types of computational models were developed to describe the grafting onto large or small AuNPs, with either periodic or cluster‐type DFT calculations. Calculations of NMR parameters were performed on some of these models, and discussed in light of the experimental data.
New Linear and Star‐Shaped Thermogelling Poly([R]‐3‐hydroxybutyrate) Copolymers
Authors: Barouti Ghislaine , Liow Sing Shy , Dou Qingqing , Ye Hongye , Orione Clément , Guillaume Sophie M. , Loh Xian Jun 
Published: June 2016

AbstractThe synthesis of multi‐arm poly([R]‐3‐hydroxybutyrate) (PHB)‐based triblock copolymers (poly([R]‐3‐hydroxybutyrate)‐b‐poly(N‐isopropylacrylamide)‐b‐[[poly(methyl ether methacrylate)‐g‐poly(ethylene glycol)]‐co‐[poly(methacrylate)‐g‐poly(propylene glycol)]], PHB‐b‐PNIPAAM‐b‐(PPEGMEMA‐co‐PPPGMA), and their subsequent self‐assembly into thermo‐responsive hydrogels is described. Atom transfer radical polymerization (ATRP) of N‐isopropylacrylamide (NIPAAM) followed by poly(ethylene glycol) methyl ether methacrylate (PEGMEMA) and poly(propylene glycol) methacrylate (PPGMA) was achieved from bromoesterified multi‐arm PHB macroinitiators. The composition of the resulting copolymers was investigated by 1H and 13C J‐MOD NMR spectroscopy as well as size‐exclusion chromatography (SEC), thermogravimetric analysis (TGA), and differential scanning calorimetry (DSC). The copolymers featuring different architectures and distinct hydrophilic/hydrophobic contents were found to self‐assemble into thermo‐responsive gels in aqueous solution. Rheological studies indicated that the linear one‐arm PHB‐based copolymer tend to form a micellar solution, whereas the two‐ and four‐arm PHB‐based copolymers afforded gels with enhanced mechanical properties and solid‐like behavior. These investigations are the first to correlate the gelation properties to the arm number of a PHB‐based copolymer. All copolymers revealed a double thermo‐responsive behavior due to the NIPAAM and PPGMA blocks, thus allowing first the copolymer self‐assembly at room temperature, and then the delivery of a drug at body temperature (37 °C). The non‐significant toxic response of the gels, as assessed by the cell viability of the CCD‐112CoN human fibroblast cell line with different concentrations of the triblock copolymers ranging from 0.03 to 1 mg mL−1, suggest that these PHB‐based thermo‐responsive gels are promising candidate biomaterials for drug‐delivery applications.
ortho‐Phenylene‐Bridged Cyclic Oligopyrroles: Conformational Flexibilities and Optical Properties
Authors: Chen Fengkun , Tanaka Takayuki , Hong Yongseok , Kim Woojae , Kim Dongho , Osuka Atsuhiro 
Published: June 2016

Abstractortho‐Phenylene‐bridged cyclic trimeric oligopyrrole C3 and hexameric oligopyrrole C6 were synthesized by Suzuki–Miyaura coupling reactions. The twisted structures of C3 and C6 were unambiguously revealed by X‐ray diffraction analysis. The optical properties of these cyclic oligopyrroles were compared with linear oligopyrrole L3 and cyclic tetramer C4. The cyclic oligopyrroles exhibited large Stokes shifts and blue fluorescence with high quantum yields in solution and in the solid state. In addition, selective N‐methylation and N‐tolylation of C3 were used to tune the optical and electrochemical properties by changing the molecular twists and conformational flexibilities. Throughout these studies, the structure–property relationship of these cyclic strained oligopyrroles has been illustrated as an interesting molecular motif for novel cyclic π‐conjugated systems.
Stereochemically Rich Polycyclic Amines from the Kinetic Resolution of Indolines through Intramolecular Povarov Reactions
Authors: Min Chang , Seidel Daniel 
Published: June 2016

AbstractUnder control of a chiral Brønsted acid catalyst, racemic indolines undergo intramolecular Povarov reactions with achiral aromatic aldehydes bearing a pendent dienophile. One enantiomer of the indoline reacts preferentially, resulting in the highly enantio‐ and diastereoselective formation of polycyclic heterocycles with four stereogenic centers. This kinetic resolution approach exploits the differential formation/reactivity of diastereomeric ion pairs.
Intermolecular Photocatalyzed Heck‐like Coupling of Unactivated Alkyl Bromides by a Dinuclear Gold Complex
Authors: Xie Jin , Li Jian , Weingand Vanessa , Rudolph Matthias , Hashmi A. Stephen K. 
Published: June 2016

AbstractA practical protocol for a photocatalyzed alkyl‐Heck‐like reaction of unactivated alkyl bromides and different alkenes promoted by dinuclear gold photoredox catalysis in the presence of an inorganic base is reported. Primary, secondary, and tertiary unactivated alkyl bromides with β‐hydrogen can be applied. Esters, aldehydes, ketones, nitriles, alcohols, heterocycles, alkynes, alkenes, ethers, and halogen moieties are all well tolerated. In addition to 1,1‐diarylalkenes, silylenolethers and enamides can also be applied, which further increases the synthetic potential of the reaction. The mild reaction conditions, broad substrate scope, and an excellent functional‐group tolerance deliver an ideal tool for synthetic chemists that can even be used for challenging late‐stage modifications of complex natural products.
Vulnerable elders survey and socioeconomic status predict functional decline and death among older women with newly diagnosed nonmetastatic breast cancer
Authors: Owusu Cynthia , Margevicius Seunghee , Schluchter Mark , Koroukian Siran M. , Schmitz Kathryn H. , Berger Nathan A. 
Published: June 2016

BACKGROUNDThe purpose of this study was to determine the ability of the Vulnerable Elders Survey (VES‐13) to predict the composite outcome of functional decline and death within 12 months of breast cancer treatment among women 65 years old or older with newly diagnosed stage I to III breast cancer.METHODSTwo hundred and six participants were recruited from ambulatory oncology clinics at an academic center between April 2008 and April 2013. Participants competed the VES‐13 at baseline just before neoadjuvant/adjuvant treatment. The primary outcome, functional decline/death, was defined as either a decrease of at least 1 point on the Activities of Daily Living scale and/or the Instrumental Activities of Daily Living scale or death between baseline and 12 months (yes or no).RESULTSOne hundred and eighty four participants (89%) completed 12 months of follow‐up. Twenty‐two percent functionally declined (n = 34) or died (n = 7). Univariately, with increasing VES‐13 scores, the estimated risk of functional decline/death rose from 23% for participants with a VES‐13 score of 3 to 76% for participants with a VES‐13 score of 10. In multivariate logistic regression analysis, VES‐13 scores (adjusted odds ratio, 1.37; 95% confidence interval, 1.18‐1.57) and having a high school education or less (adjusted odds ratio, 2.47; 95% confidence interval, 1.08‐5.65) were independent predictors of functional decline/death (area under the receiver operator curve, 0.79).CONCLUSIONSAmong older women with newly diagnosed nonmetastatic breast cancer, approximately 1 in 5 functionally declined and/or died within 12 months of breast cancer treatment initiation. Women with high school education or less were disproportionately affected. The VES‐13 is a useful instrument for the early identification of those at risk for functional decline and/or death. Cancer 2016;122:2579–86. © 2016 American Cancer Society.
Variations in cancer centers’ use of cytology for the diagnosis of unresectable pancreatic cancer in the National Cancer Data Base
Authors: Gansler Ted , Fedewa Stacey A. , Lin Chun Chieh , Jemal Ahmedin , Ward Elizabeth M. 
Published: June 2016

BACKGROUNDCytology is an accurate, safe, cost‐effective, and guideline‐recommended method for pancreatic cancer diagnosis, particularly for unresectable disease. However, to the authors’ knowledge, the frequency and determinants of its use have not been described to date. The current study examined patterns of cytological diagnosis among patients with unresectable pancreatic cancer by treatment facility type and by patient characteristics.METHODSThe prevalence of definitive cytological diagnosis (cytology only, without confirmatory histology) versus histological diagnosis (with or without accompanying cytology) was examined in National Cancer Data Base records of 13,657 patients diagnosed with unresectable (American Joint Committee on Cancer stages III and IV) pancreatic cancer in 2011 and 2012 who did not undergo surgical treatment (mode of diagnosis could not be ascertained for surgical patients). Associations between definitive cytological diagnosis and patient and facility characteristics were assessed using multivariable marginal logistic regression models and expressed as odds ratios (OR) and 95% confidence intervals (95% CIs).RESULTSOverall, 26.8% of unresectable pancreatic cancer cases were definitively diagnosed with cytology. The prevalence of cytological diagnosis ranged from 16.5% in community cancer programs and 22.6% in comprehensive community cancer programs to 31.3% in academic/teaching/research cancer programs and 43.2% in National Cancer Institute‐designated cancer programs (P<.001). Compared with patients diagnosed in National Cancer Institute‐designated cancer programs, those from community cancer programs (OR, 0.29; 95% CI, 0.20‐0.42), comprehensive community cancer programs (OR, 0.42; 95% CI, 0.31‐0.59), and academic/teaching/research cancer programs (OR, 0.60; 95% CI, 0.43‐0.84) had lower odds of being diagnosed with cytology.CONCLUSIONSGreater than 25% of unresectable pancreatic cancers were diagnosed definitively with cytology, with wide variation in its use by facility type, suggesting opportunities for quality improvement interventions that increase the use of cytology. Cancer Cytopathol 2016;124:791‐800. © 2016 American Cancer Society.
Potential‐Energy Surfaces, the Born–Oppenheimer Approximations, and the Franck–Condon Principle: Back to the Roots
Authors: Mustroph Heinz 
Published: June 2016

AbstractThe concept of a potential‐energy surface (PES) is central to our understanding of spectroscopy, photochemistry, and chemical kinetics. However, the terminology used in connection with the basic approximations is variously, and somewhat confusingly, represented with such phrases as “adiabatic”, “Born–Oppenheimer”, or “Born–Oppenheimer adiabatic” approximation. Concerning the closely relevant and important Franck–Condon principle (FCP), the IUPAC definition differentiates between a classical and quantum mechanical formulation. Consequently, in many publications we find terms such as “Franck–Condon (excited) state”, or a vertical transition to the “Franck–Condon point” with the “Franck–Condon geometry” that relaxes to the excited‐state equilibrium geometry. The Born–Oppenheimer approximation and the “classical” model of the Franck–Condon principle are typical examples of misused terms and lax interpretations of the original theories. In this essay, we revisit the original publications of pioneers of the PES concept and the FCP to help stimulate a lively discussion and clearer thinking around these important concepts.