bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigation of an “alternate water supply system” in enzymatic hydrolysis in the processive endocellulase Cel7A from Rasamsonia emersonii by molecular dynamics simulation
Authors: Sun Xun , Qian Meng‐dan , Guan Shan‐shan , Shan Ya‐ming , Dong Ying , Zhang Hao , Wang Song , Han Wei‐wei 
Published: October 2016

AbstractCel7A from Rasamsonia emersonii is one of the processive endocellulases classified under family 7 glycoside hydrolase. Molecular dynamics simulations were carried out to obtain the optimized sliding and hydrolyzing conformations, in which the reducing ends of sugar chains are located on different sites. Hydrogen bonds are investigated to clarify the interactions between protein and substrate in either conformation. Nine hydrogen bonding interactions are identified in the sliding conformation, and six similar interactions are also found correspondingly in the hydrolyzing conformation. In addition, four strong hydrophobic interactions are also determined. The domain cross‐correlation map analysis shows movement correlation of protein including autocorrelation between residues. The root mean square fluctuations analysis represents the various flexibilities of different fragment in the two conformations. Comparing the two conformations reveals the water‐supply mechanism of selective hydrolysis of cellulose in Cel7A. The mechanism can be described as follow. When the reducing end of substrate slides from the unhydrolyzing site (sliding conformation) to the hydrolyzing site (hydrolyzing conformation), His225 is pushed down and rotated, the rotation leads to the movement of Glu209 with the interstrand hydrogen bonding in β‐sheet. It further makes Asp211 close to the hydrolysis center and provides a water molecule bounding on its carboxyl in the previous unhydrolyzing site. After the hydrolysis takes place and the product is excluded from the enzyme, the Asp211 comes back to its initial position. In summary, Asp211 acts as an elevator to transport outer water molecules into the hydrolysis site for every other glycosidic bond.
Investigating the effects of peptoid substitutions in self‐assembly of Fmoc‐diphenylalanine derivatives
Authors: Rajbhandary Annada , Nilsson Bradley L. 
Published: October 2016

AbstractLow molecular weight agents that undergo self‐assembly into fibril networks with hydrogel properties are promising biomaterials. Most low molecular weight hydrogelators are discovered empirically or serendipitously due to imperfect understanding of the mechanisms of self‐assembly, the packing structure of self‐assembled materials, and how the self‐assembly process corresponds to emergent hydrogelation. Herein, the mechanisms of self‐assembly and hydrogelation of N‐fluorenylmethoxycarbonyl diphenylalanine (Fmoc‐PhePhe), a well‐studied low molecular weight hydrogelator, is probed by systematic comparison with derivatives in which Phe residues are replaced by corresponding N‐benzyl glycine peptoid (Nphe) analogs. Peptoids are peptidomimetics that shift display of side chain functionality from the α‐carbon to the terminal nitrogen. This alters the hydrogen bonding capacity, the side chain presentation geometry, amide cis/trans isomerization equilibrium, and β‐sheet potential of the peptoid relative to the corresponding amino acid in the context of peptidic polymers. It was found that amino acid/peptoid hybrids Fmoc‐Phe‐Nphe and Fmoc‐Nphe‐Phe have altered fibril self‐assembly propensity and reduced hydrogelation capacity relative to the parent dipeptide, and that fibril self‐assembly of the dipeptoid, Fmoc‐Nphe‐Nphe, is completely curtailed. These findings provide insight into the potential of low molecular weight peptoids and peptide/peptoid hybrids as hydrogelation agents and illuminate the importance of hydrogen bonding and π–π interaction geometry in facilitating self‐assembly of Fmoc‐Phe‐Phe.
Determination of ethyl glucuronide and fatty acid ethyl esters in hair samples
Authors: Oppolzer David , Barroso Mário , Passarinha Luís , Gallardo Eugenia 
Published: October 2016

AbstractHair testing for alcohol biomarkers is an important tool for monitoring alcohol consumption. We propose two methods for assessing alcohol exposure through combined analysis of ethyl glucuronide (EtG) and fatty acid ethyl esters (FAEEs) species (ethyl myristate, palmitate, stearate and oleate) in hair (30 mg). EtG was analysed by liquid chromatography–tandem mass spectrometry, while FAEEs were analysed by gas chromatography–tandem mass spectrometry using electron impact ionization. Both methods were validated according to internationally accepted guidelines. Linearity was proven between 3 and 500 pg/mg for EtG and 30–5000 pg/mg for FAEEs, and the limits of quantification were 3 pg/mg for EtG and 30 pg/mg for each of the four FAEEs. Precision and accuracy were considered adequate, processed EtG samples were found to be stable for up to 96 h left in the injector and processed FAEEs samples for up to 24 h. Matrix effects were not significant. Both methods were applied to the analysis of 15 authentic samples, using the cut‐off values proposed by the Society of Hair Testing for interpretation. The results agreed well with the self‐reported alcohol consumption in most cases, and demonstrated the suitability of the methods to be applied in routine analysis of alcohol biomarkers, allowing monitoring consumption using low sample amounts.
Hazards in chromatographic bioanalysis method development and applications
Authors: Hooshfar Shirin , Bartlett Michael G. 
Published: October 2016

AbstractBioanalytical methods are employed for the quantitative determination of drugs and their metabolites in biological matrices, in all stages of the drug development process. However, because of the highly complex nature of these matrices there is a wide range of potential biological, chemical and physical hazards that can influence the quality of the data produced by these methods. The present review focuses on the evaluation of the most important and frequent errors that may be encountered during bioanalytical method development/validation and analysis of clinical or preclinical samples mainly using chromatography. Additionally, the most practical ways for avoiding and managing these hazards during routine bioanalysis are presented.
Covariation between plasma phosphate and daytime cortisol in early Parkinson's disease
Authors: Håglin Lena , Bäckman Lennart 
Published: October 2016

AbstractBackgroundDisturbed phosphate homeostasis in early Parkinson′s disease (PD) may originate from a stress‐related condition and nutritional status among other risk factors, age, and gender.MethodsRisk of malnutrition using Mini‐nutritional assessment (MNA score) and plasma levels of protein markers and daytime cortisol at the time of diagnosis in PD (n = 75) were compared with a control group (n = 24). Cognition was assessed using the Mini‐Mental State Examination (MMSE score) and motor function using Unified Parkinson′s Disease Rating Scale (UPDRS‐part III scale).ResultsThe patients with PD had significantly lower MNA score than controls which correlated with plasma phosphate levels. The logistic regression revealed that increasing MNA protected from low plasma phosphate, final score (OR = 0.399; 95% CI = 0.196–0.816; p = .012) and total score (OR = 0.656; 95% CI = 0.422–1.018; p = .060). Phosphate correlated with albumin (r = .315; p < .006), transferrin (r = .331; p < .004) and cortisol (r = −0.355; p < .002) confirmed by logistic regressions. Increasing albumin protects from low phosphate after adjusting in logistic regression (OR = 0.806; 95% CI = 0.682–0.952; p = .011) and after including variables from Table 1 in backwards elimination, final step (OR = 0.800; 95% CI = 0.660–0.969; p = .022). MNA total score and cortisol correlated inversely, confirmed in logistic regression for MNA total score (OR = 0.786; 95% CI = 0.627–0.985; p = .037) and for MNA initial score (OR = 0.650; 95% CI = 0.453–0.930; p = .020).ConclusionThis study highlights the importance of phosphate for optimal nutritional status by association with MNA score and albumin in plasma. An inverse relationship between phosphate and cortisol indicate, in addition, that low phosphate levels may affect cognition and motor function in PD.
Measuring Retailers' Sustainable Development
Authors: Youn Chorong , Kim So‐young , Lee Yuri , Choo Ho Jung , Jang Seyoon , Jang Jae Im 
Published: October 2016

AbstractThis study aimed to develop a framework and measurement items for retailers to assess sustainability while avoiding potential subjectivity by combining top‐down and bottom‐up approaches, and verifying their validity based on consumer perceptions of sustainable retailing. The framework consisted of 54 measurement items categorized into a three‐order hierarchical model. At the top level of the model, there were three third‐order dimensions respectively related to consumers, retailers, and society. At the middle level, eight second‐order sub‐dimensions associated with retailing mix were classified into the aforementioned third‐order dimensions. At the bottom level, there were 21 first‐order sub‐dimensions related to the sustainable retailing activities. The development of sustainability assessment by combining top‐down and bottom‐up approaches and including consumer perceptions will allow retailers to assess their sustainability more strategically, as it will reduce the subjectivity and increase consumers' recognition of sustainable retailing. Copyright © 2016 John Wiley & Sons, Ltd and ERP Environment
Green Product Innovation in Manufacturing Firms: A Sustainability‐Oriented Dynamic Capability Perspective
Authors: Dangelico Rosa Maria , Pujari Devashish , Pontrandolfo Pierpaolo 
Published: October 2016

AbstractDespite environmental sustainability being identified as one of the key drivers of innovation, extant literature lacks a theoretically sound and empirically testable framework that can provide specific insights into green product innovation from a capability perspective. This study develops a theoretical framework from a sustainability‐oriented dynamic capability (SODC) perspective. We conceive SODCs as consisting of three underlying processes (external resource integration, internal resource integration, and resource building and reconfiguration) that influence the change/renewal of sustainability‐oriented ordinary capabilities (SOOCs) (green innovation capability and eco‐design capability). This study answers two key questions: which SODCs are needed to develop green innovation and eco‐design capabilities? Which of these capabilities lead to better market performance of green products? We test a structural model linking SODCs to market performance in 189 Italian manufacturing firms. First, we find that the nature of the SODC–performance link (direct or indirect) depends on the SODC type. Specifically, resource building and reconfiguration is the only SODC with a direct effect on market performance. Second, all three types of SODC affect the eco‐design capability, which mediates the link between SODCs and market performance. Third, we find that external resource integration is the only SODC affecting the green innovation capability, which mediates the link between external resource integration and market performance. Resource building and reconfiguration is the SODC with the overall (direct and indirect) highest impact on market performance. This study, among the first to consider capabilities for green product innovation under a dynamic capability perspective, provides implications for scholars, managers and policy makers. Copyright © 2016 John Wiley & Sons, Ltd and ERP Environment
β‐caryophyllene and β‐caryophyllene oxide—natural compounds of anticancer and analgesic properties
Authors: Fidyt Klaudyna , Fiedorowicz Anna , Strządała Leon , Szumny Antoni 
Published: October 2016

AbstractNatural bicyclic sesquiterpenes, β‐caryophyllene (BCP) and β‐caryophyllene oxide (BCPO), are present in a large number of plants worldwide. Both BCP and BCPO (BCP(O)) possess significant anticancer activities, affecting growth and proliferation of numerous cancer cells. Nevertheless, their antineoplastic effects have hardly been investigated in vivo. In addition, both compounds potentiate the classical drug efficacy by augmenting their concentrations inside the cells. The mechanisms underlying the anticancer activities of these sesquiterpenes are poorly described. BCP is a phytocannabinoid with strong affinity to cannabinoid receptor type 2 (CB2), but not cannabinoid receptor type 1 (CB1). In opposite, BCP oxidation derivative, BCPO, does not exhibit CB1/2 binding, thus the mechanism of its action is not related to endocannabinoid system (ECS) machinery. It is known that BCPO alters several key pathways for cancer development, such as mitogen‐activated protein kinase (MAPK), PI3K/AKT/mTOR/S6K1 and STAT3 pathways. In addition, treatment with this compound reduces the expression of procancer genes/proteins, while increases the levels of those with proapoptotic properties. The selective activation of CB2 may be considered a novel strategy in pain treatment, devoid of psychoactive side effects associated with CB1 stimulation. Thus, BCP as selective CB2 activator may be taken into account as potential natural analgesic drug. Moreover, due to the fact that chronic pain is often an element of cancer disease, the double activity of BCP, anticancer and analgesic, as well as its beneficial influence on the efficacy of classical chemotherapeutics, is particularly valuable in oncology. This review is focused on anticancer and analgesic activities of BCP and BCPO, the mechanisms of their actions, and potential therapeutic utility.
From Super Mario to Skyrim: A framework for the evolution of video game consumption
Authors: Kuo Andrew , Hiler Jacob L. , Lutz Richard J. 
Published: October 2016

AbstractIn contrast with traditional forms of entertainment media (e.g., movies, novels, and television), video games are unique in their ability to provide immersion, agency, and transformation (IAT) during the consumptive experience. As the video game medium has evolved over generations of consoles, the experience of IAT has become increasingly complex from the perspective of consumers. To better understand this phenomenon, this research presents a framework for understanding the consumption of video games by examining the intersection of player, narrative, and gameplay. Our findings suggest that advancements in video game technology and design have gradually increased the degree of integration among these domains. Although the subjective experience of IAT has generally improved as a function of greater integration, various conflicts arise from the tensions that exist between player, narrative, and gameplay. Consequently, this research explores the specific nature of such conflicts to provide a richer understanding of video game consumption and the impact of its evolution on consumers. Copyright © 2016 John Wiley & Sons, Ltd.
Transcatheter aortic valve implantation with a Sapien 3 Commander 20 mm valves in patients with degenerated 19 mm bioprosthetic aortic valve
Authors: Loyalka Pranav , Nascimbene Angelo , Schechter Michael , Petrovic Marija , Sundara Raman Ajay , Gregoric Igor D. , Kar Biswajit 
Published: October 2016

IntroductionTranscatheter aortic valve implantation (TAVI) in patients with degenerated bioprosthetic aortic valve has been successfully performed as an alternative to surgery. We describe our initial experience of valve‐in‐valve TAVI in five patients, using new generation Edwards Sapien 3 transcatheter heart valves implanted into degenerated 19 mm bioprosthetic valves. 20‐mm Edwards S3 valves were offered for compassionate use. All patients had significant aortic valve stenosis.Methods and ResultsThe main vascular access was achieved and pre‐closed with two Proglide closure devices in one patient and Prostar closure devices in four patients. For each TAVI procedure an Edwards 14 French sheath was inserted without complication and sutured in place. The Sapien 3 Commander delivery system was inserted and the valve was aligned in the descending aorta. The 20‐mm Sapien 3 valve was deployed with slow continuous inflation during rapid right ventricular pacing. The cranial edge of the Edwards S3 valve was aligned with the cranial radiopaque markers of bioprosthesis to minimize paravalvular leak. Post‐deployment angiography, transesophageal echocardiography and aortogram confirmed absence of mild aortic insufficiency and no increase in trans‐aortic gradient when compared to a naïve 19 mm bioprosthetic valve.ConclusionValve‐in‐valve TAVI with the Edwards S3 transcatheter heart valve for degenerative bioprosthetic aortic valves is technically feasible. The proper position of the stented valve minimizes the risk for post‐procedure paravalvular insufficiency and provides good transaortic pressure gradient. © 2016 Wiley Periodicals, Inc.
A Star‐shaped Oligo(phenylenevinylene) Liquid Crystal Host with an Anthracene Guest—A Double Nanosegregating Supermesogen
Authors: Maier Philipp , Grüne Matthias , Lehmann Matthias 
Published: October 2016

AbstractHexasubstituted C3‐symmetric benzenes with three elongated shape‐persistent oligo(phenylenevinylene) arms and three pyridyl hydrogen‐bond acceptors have been synthesized. These mesogens assemble in a double‐helical columnar liquid crystal (LC) structure, owing to the compensation of free spaces between conjugated arms by dimer formation. The void is filled also by up to three anthracene carboxylic acids as guests forming hydrogen bonded supermesogens assembling in columnar LC and soft‐crystal phases. Thin film fluorescence and solid‐state NMR spectroscopy imply a transition from a disordered columnar LC to an unexpected double nanosegregated morphology of a filled soft columnar crystal phase. An additional intracolumnar separation of anthracene and oligo(phenylenevinylene) chromophores occurs, separate to the general segregation of aliphatic and aromatic building blocks in LC structures. The new type of supermesogens will enable the rational design of host–guest double cables with a wide range of different conjugated building blocks.
Non‐Newtonian versus numerical rheology: Practical impact of shear‐thinning on the prediction of stable and unstable flows in intracranial aneurysms
Authors: Khan M. O. , Steinman D. A. , Valen‐Sendstad K. 
Published: October 2016

AbstractComputational fluid dynamics (CFD) shows promise for informing treatment planning and rupture risk assessment for intracranial aneurysms. Much attention has been paid to the impact on predicted hemodynamics of various modelling assumptions and uncertainties, including the need for modelling the non‐Newtonian, shear‐thinning rheology of blood, with equivocal results. Our study clarifies this issue by contextualizing the impact of rheology model against the recently demonstrated impact of CFD solution strategy on the prediction of aneurysm flow instabilities. Three aneurysm cases were considered, spanning a range of stable to unstable flows. Simulations were performed using a high‐resolution/accuracy solution strategy with Newtonian and modified‐Cross rheology models and compared against results from a so‐called normal‐resolution strategy. Time‐averaged and instantaneous wall shear stress (WSS) distributions, as well as frequency content of flow instabilities and dome‐averaged WSS metrics, were minimally affected by the rheology model, whereas numerical solution strategy had a demonstrably more marked impact when the rheology model was fixed. We show that point‐wise normalization of non‐Newtonian by Newtonian WSS values tended to artificially amplify small differences in WSS of questionable physiological relevance in already‐low WSS regions, which might help to explain the disparity of opinions in the aneurysm CFD literature regarding the impact of non‐Newtonian rheology. Toward the goal of more patient‐specific aneurysm CFD, we conclude that attention seems better spent on solution strategy and other likely “first‐order” effects (eg, lumen segmentation and choice of flow rates), as opposed to “second‐order” effects such as rheology.
NMR Diffusion Measurements as a Simple Method to Examine Solvent–Solvent and Solvent–Solute Interactions in Mixtures of the Ionic Liquid [Bmim][N(SO2CF3)2] and Acetonitrile
Authors: Keaveney Sinead T. , Schaffarczyk McHale Karin S. , Stranger James W. , Ganbold Batchimeg , Price William S. , Harper Jason B. 
Published: October 2016

AbstractThe self‐diffusion coefficients of each component in mixtures of 1‐butyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide ([Bmim][N(SO2CF3)2]) and acetonitrile were determined. The results suggest that the hydrodynamic boundary conditions change from “stick” to “slip” as the solvent composition transitions from “ionic liquid dissolved in acetonitrile” (χIL<0.4) to “acetonitrile dissolved in ionic liquid” (χIL>0.4). At higher χIL, the acetonitrile species are affected by “cage” and “jump” events, as the acetonitrile molecules reside nearer to the charged centre on the ions than in the “non‐polar” regions. The self‐diffusion coefficients of hexan‐1‐amine, dipropylamine, 1‐hexanol and dipropylether in mixtures of [Bmim][N(SO2CF3)2] and acetonitrile were determined. In general, the nitrogen‐containing solutes were found to diffuse slower than the oxygen‐containing solutes; this indicates that there are greater ionic liquid–N interactions than ionic liquid–O interactions. This work demonstrates that the self‐diffusion coefficients of species can provide valuable information about solvent–solvent and solvent–solute interactions in mixtures containing an ionic liquid.
Mutant analysis by rescue gene excision: New tools for mosaic studies in Drosophila
Authors: Zhou Qingxiang , Neal Scott J. , Pignoni Francesca 
Published: October 2016

AbstractA host of classical and molecular genetic tools make Drosophila a tremendous model for the dissection of gene activity. In particular, the FLP‐FRT technique for mitotic recombination has greatly enhanced gene loss‐of‐function analysis. This technique efficiently induces formation of homozygous mutant clones in tissues of heterozygous organisms. However, the dependence of the FLP‐FRT method on cell division, and other constraints, also impose limits on its effectiveness. We describe here the generation and testing of tools for Mutant Analysis by Rescue Gene Excision (MARGE), an approach whereby mutant cells are formed by loss of a rescue transgene in a homozygous mutant organism. Rescue‐transgene loss can be induced in any tissue or cell‐type and at any time during development or in the adult using available heat‐shock‐induced or tissue‐specific flippases, or combinations of UAS‐FLP with Gal4 and Gal80ts reagents. The simultaneous loss of a constitutive fluorescence marker (GFP or RFP) identifies the mutant cells. We demonstrate the efficacy of the MARGE technique by flip‐out (clonal and disc‐wide) of a Ubi‐GFP‐carrying construct in imaginal discs, and by inducing a known yki mutant phenotype in the Drosophila ovary.