bluuebunny/crossref_metadata_2025 huggingface dataset:
Design exploration of efficient implementation on SoC heterogeneous platform: HEVC intra prediction application
Authors: Kammoun Manel , Ben Atitallah Ahmed , Ben Atitallah Rabie , Masmoudi Nouri
Published: December 2016

The relationship between CPU and hardware accelerator is critical especially in some systems that require intensive tasks and large amount of data to deal with such as video coding systems. This cooperation provides significant improvements in run‐time speed and power consumption. As software (SW) and hardware (HW) solutions provide better flexibility and performance, HW/SW implementation has emerged as a more efficient and desirable methodology for real‐time implementation. In order to evaluate different implementation methods (SW) and (HW/SW) in terms of power consumption, run‐time and area cost, we choose the Xilinx Zynq‐based FPGA as a target to perform some hardware acceleration tasks. In this case, we choose to accelerate the intra prediction block because it is one of the most complex modules defined in the high efficiency video coding decoder chain. Experimental results show that HW/SW accelerations are more than 50% improved in term of run‐time speed relative to SW modules. Moreover, the power consumption of HW/SW designs is saved by nearly 80% compared with SW cases. Copyright © 2016 John Wiley & Sons, Ltd.
On ‘being there’ for the faculty
Authors: Hodges Dawn Z.
Published: December 2016

Almost every email I send to “all faculty” ends something like this: “As always, if I can help you in any way, please do not hesitate to ask.” It seems like a rather perfunctory statement.
Caching rodents disproportionately disperse seed beneath invasive grass
Authors: Sommers Pacifica , Chesson Peter
Published: December 2016

Seed dispersal by caching rodents is a context‐dependent mutualism in many systems. Plants benefit when seed remaining in shallow caches germinates before being eaten, often gaining protection from beetles and a favorable microsite in the process. Caching in highly unfavorable microsites, conversely, could undermine the dispersal benefit for the plant. Plant invasions could disrupt dispersal benefits of seed caching by attracting rodents to the protection of a dense invasive canopy which inhibits the establishment of native seedlings beneath it. To determine whether rodents disproportionately cache seed under the dense canopy of an invasive grass in southeastern Arizona, we used nontoxic fluorescent powder and ultraviolet light to locate caches of seed offered to rodents in the field. We fitted a general habitat‐use model, which showed that disproportionate use of plant cover by caching rodents (principally Chaetodipus spp.) increased with moonlight. Across all moon phases, when rodents cached under plants, they cached under the invasive grass disproportionately to its relative cover. A greenhouse experiment showed that proximity to the invasive grass reduced the growth and survival of seedlings of a common native tree (Parkinsonia microphylla) whose seeds are dispersed by caching rodents. Biased dispersal of native seed to the base of an invasive grass could magnify the competitive effect of this grass on native plants, further reducing their recruitment and magnifying the effect of the invasion.
Potential carbon dioxide emission reductions from avoided grassland conversion in the northern Great Plains
Authors: Ahlering Marissa , Fargione Joseph , Parton William
Published: December 2016

Protection of lands threatened with conversion to agriculture can reduce carbon emissions. Until recently, most climate change mitigation incentive programs for avoided conversion have focused on forested ecosystems. We applied the Avoided Conversion of Grasslands and Shrublands v.1.0 (ACoGS) methodology now available through the American Carbon Registry to a threatened region of grasslands in the northern Great Plains. For all soil types across 14 counties in North and South Dakota, we used the DAYCENT model calibrated to the study area to quantify the difference in CO2 and N2O emissions under a cropping and a protection scenario, and we used formulas in the ACoGS methodology to calculate CH4 emissions from enteric fermentation under the protection scenario. We mapped the resulting GHG emissions across the entire project area. Emissions averaged 51.6 tCO2e/ha over 20 years, and with a 31% reduction for leakage and uncertainty from the ACoGS methodology, carbon offsets averaged 35.6 tCO2e/ha over 20 years. Protection of 10% of the 2.1 million unprotected ha in the project area with the highest emissions would reduce emissions by 11.7 million tCO2e over 20 years (11% of the total emissions from all unprotected grassland) and avoid a social cost of $430 million worth of CO2 emissions. These results suggest that carbon offsets generated from avoided conversion of grasslands can meaningfully contribute to climate mitigation and grassland conservation objectives.
Metal‐Catalysed Azidation of Organic Molecules
Authors: Goswami Monalisa , de Bruin Bas
Published: December 2016

The azide moiety is a desirable functionality in organic molecules, useful in a variety of transformations such as olefin aziridination, C–H bond amination, isocyanate synthesis, the Staudinger reaction and the formation of azo compounds. To harness the versatility of the azide functionality fully it is important that these compounds be easy to prepare, in a clean and cost‐effective manner. Conventional (non‐catalysed) methods to synthesise azides generally require quite harsh reaction conditions that are often not tolerant of functional groups. In the last decade, several metal‐catalysed azidations have been developed in attempts to circumvent this problem. These methods are generally faster, cleaner and more functional‐group‐tolerant than conventional methods to prepare azides, and can sometimes even be conveniently combined with one‐pot follow‐up transformations of the installed azide moiety. This review highlights metal‐catalysed approaches to azide synthesis, with a focus on the substrate scopes and mechanisms, as well as on advantages and disadvantages of the methods. Overall, metal‐catalysed azidation reactions provide shorter routes to a variety of potentially useful organic molecules containing the azide moiety.
Fisher ruling requires buy‐in, assessment of diversity, affirmative action
Authors: Porter Michael , Clausen Erica
Published: December 2016

Student‐body diversity is critically important to many institutions, and the U.S. Supreme Court has again ruled that diversity is critical enough in legal terms to be a “compelling government interest” and that certain forms of affirmative action to increase student‐body diversity can be constitutional.
Consider how lowering tuition paid off in enrollment boost for small college
Authors: Hope Joan
Published: December 2016

Spiraling tuition costs accompanied by ever deeper discounting. It's a common scenario, especially at small, private colleges.
A new energy‐efficient relay selection technique for large‐scale randomly distributed wireless networks
Authors: Aydin Ibrahim , Aygölü Ümit
Published: December 2016

The key question need to be answered about relay selection in a large‐scale randomly distributed wireless network is that how to select a relay energy efficiently under a throughput (i.e., effective data rate) constraint with a reasonable complexity. It is not practical to collect instantaneous channel state information of all relays for relay selection because of excessive control packet transmission and useless energy consumption because to hold a relay in active mode to participate relay selection process needs significantly more power consumption than to hold in sleep mode. In this paper we propose a new energy‐efficient relay selection technique for large‐scale randomly distributed wireless networks for which an active relay region is introduced where only the relays in the region are taken into consideration for relay selection. Then, we propose a simple relay selection technique, which is only based on the channel state information of source‐relay channels of the relay subset to reduce the complexity and signaling overhead. The proposed relay selection technique increases energy efficiency at an acceptable complexity level without jeopardizing the effective data rate. We investigate the optimum size of the active relay region for energy efficient in which relays perform decode‐and‐forward technique. A detailed and realistic power consumption model is studied by taking all possible sources of power consumption into consideration, i.e., data transmission, signaling packets transmission, and circuit power consumption during all phases of the communication. We show that the proposed technique is more energy efficient and provides better effective data rate in comparison to the reference techniques.
Effect of Fe open metal site in metal‐organic frameworks on post‐combustion CO2 capture performance
Authors: Wongsakulphasatch Suwimol , Kiatkittipong Worapon , Saupsor Janenipa , Chaiwiseshphol Jatuphol , Piroonlerkgul Pakorn , Parasuk Vudhichai , Assabumrungrat Suttichai
Published: December 2016

Iron open metal site in metal‐organic frameworks, MIL‐88A and MIL‐127(Fe), was tested to investigate its performance on CO2 separation from a binary mixture CO2/N2 under simulated post‐combustion system. The sorption experiment tests were conducted via a fixed‐bed reactor with different temperatures ranging between 30°C and 60°C at atmospheric pressure. Maximum CO2 sorption capacity was observed at low temperature of 30°C, where 5.24 mmol could be adsorbed by one gram of MIL‐127(Fe) and 4.95 mmol CO2 could be adsorbed by one gram of MIL‐88A. The presence of moisture in the gas mixture affected CO2 sorption capacity by reducing CO2 capacity as high as 0.5 mmol CO2 per one gram sorbent. In this work, a dynamic breakthrough model was applied to investigate adsorption behavior of the metal‐organic frameworks (MOFs) and of the system. The predicted model showed good agreement with experimental results; the Langmuir isotherm model fitted well with our sorption system, suggesting one molecule of CO2 is held at localized sites of the MOFs, which plausibly be at unsaturated Fe2+ metal ion site. Rate of sorption was found to increase with increasing sorption temperature for either intra‐particle diffusivity or external mass transfer. Our study suggests that the MOFs containing Fe open metal sites offer an outstanding prospective for CO2 sorption and both MIL‐88A and MIL‐127(Fe) are good representatives applied for post‐combustion CO2 capture. © 2016 Society of Chemical Industry and John Wiley & Sons, Ltd.
How do subsidiaries assume autonomy? A refined application of agency theory within the subsidiary‐headquarters context
Authors: Cavanagh Andrew , Freeman Susan , Kalfadellis Paul , Cavusgil Salih Tamer
Published: December 2016

Research Summary

While the notion of subsidiary autonomy has received considerable attention within the international business literature, extant research is yet to comprehensively distinguish between the different types of subsidiary autonomy. This article outlines a key type that is independently claimed by the subsidiary, ‘assumed autonomy,’ and makes the following contributions: first, we outline the causes for this type of autonomy. Second, we elucidate how assumed autonomy is viewed by the head office. In doing so, the article also challenges previous applications of agency theory within the subsidiary‐headquarters context, arguing the need for a refined, more nuanced interpretation in this setting to reflect a revised set of agency theory assumptions.

Managerial summary

Despite representing a key issue in subsidiary management today, the types of autonomy that may be acquired by, or available to, a subsidiary are not yet fully understood. This article aims to reduce the confusion in this respect by outlining a key type of autonomy that is ‘assumed’ by the subsidiary without explicit delegation from the head office. We explain the reasons why this type of autonomy may be developed by the subsidiary and also how it is likely to be viewed by the head office. We anticipate that this will in turn have significant implications for the ongoing viability and value of the subsidiary within the multinational, and it highlights the importance of head office managers adopting a more open‐minded approach to proactive subsidiary behavior. Copyright © 2016 Strategic Management Society.
Modified porous scaffolds of silk fibroin with mimicked microenvironment based on decellularized pulp/fibronectin for designed performance biomaterials in maxillofacial bone defect
Authors: Sangkert Supaporn , Kamonmattayakul Suttatip , Chai Wen Lin , Meesane Jirut
Published: December 2016

Maxillofacial bone defect is a critical problem for many patients. In severe cases, the patients need an operation using a biomaterial replacement. Therefore, to design performance biomaterials is a challenge for materials scientists and maxillofacial surgeons. In this research, porous silk fibroin scaffolds with mimicked microenvironment based on decellularized pulp and fibronectin were created as for bone regeneration. Silk fibroin scaffolds were fabricated by freeze‐drying before modification with three different components: decellularized pulp, fibronectin, and decellularized pulp/fibronectin. The morphologies of the modified scaffolds were observed by scanning electron microscopy. Existence of the modifying components in the scaffolds was proved by the increase in weights and from the pore size measurements of the scaffolds. The modified scaffolds were seeded with MG‐63 osteoblasts and cultured. Testing of the biofunctionalities included cell viability, cell proliferation, calcium content, alkaline phosphatase activity (ALP), mineralization and histological analysis. The results demonstrated that the modifying components organized themselves into aggregations of a globular structure. They were arranged themselves into clusters of aggregations with a fibril structure in the porous walls of the scaffolds. The results showed that modified scaffolds with a mimicked microenvironment of decellularized pulp/fibronectin were suitable for cell viability since the cells could attach and spread into most of the pores of the scaffold. Furthermore, the scaffolds could induce calcium synthesis, mineralization, and ALP activity. The results indicated that modified silk fibroin scaffolds with a mimicked microenvironment of decellularized pulp/fibronectin hold promise for use in tissue engineering in maxillofacial bone defects. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1624–1636, 2017.
Chitosan nanofibers for transbuccal insulin delivery
Authors: Lancina Michael G. , Shankar Roopa Kanakatti , Yang Hu
Published: December 2016

In this work, they aimed at producing chitosan based nanofiber mats capable of delivering insulin via the buccal mucosa. Chitosan was electrospun into nanofibers using poly(ethylene oxide) (PEO) as a carrier molecule in various feed ratios. The mechanical properties and degradation kinetics of the fibers were measured. Insulin release rates were determinedin vitrousing an ELISA assay. The bioactivity of released insulin was measured in terms of Akt activation in pre‐adipocytes. Insulin permeation across the buccal mucosa was measured in anex‐vivoporcine transbuccal model. Fiber morphology, mechanical properties, andin vitrostability were dependent on PEO feed ratio. Lower PEO content blends produced smaller diameter fibers with significantly faster insulin release kinetics. Insulin showed no reduction in bioactivity due to electrospinning. Buccal permeation of insulin facilitated by high chitosan content blends was significantly higher than that of free insulin. Taken together, the work demonstrates that chitosan‐based nanofibers have the potential to serve as a transbuccal insulin delivery vehicle. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1252–1259, 2017.
Quercetin inhibits sodium nitrite‐induced inflammation and apoptosis in different rats organs by suppressing Bax, HIF1‐α, TGF‐β, Smad‐2, and AKT pathways
Authors: Al‐Rasheed Nouf Mohamed , Fadda Laila Mohamed , Attia Hala A. , Ali Hanaa Mahmoud , Al‐Rasheed Nawal Mohamed
Published: December 2016

The objective of this work is to study the protective effects of Quercetin against sodium nitrite‐induced hypoxia on liver, lung, kidney and cardiac tissues, also to explore novel mechanism of this compound. Male albino rats were injected with sodium nitrite (75 mg/kg). Quercetin (200 mg kg−1,‐ i.p.) was administrated 24 and 1 h respectively prior to sodium nitrite intoxication, hypoxia significantly decreased hemoglobin concentration, while increased expressions of HIF, Bax, Smad‐2, TGF‐β, and AKT. However, administration of Quercetin played a modulatory role against the previous mentioned apoptotic factors protein expressions in all the studied tissues. On the other hand, Bcl‐2 was downregulated by NaNO2, whereas concurrent treatment with Quercetin increased its expression. It was concluded that Quercetin possesses an anti‐apoptotic action induced by NaNO2‐intoxication via different mechanisms. Quercetin administration is recommended in areas of high altitudes to combat the hazard effect of hypoxia in different organs and in some diseases accompanied by hypoxic stress.
Proinflammatory signaling functions of thrombin in cancer
Authors: Ebrahimi Safieh , Rahmani Farzad , Behnam‐Rassouli Reihane , Hoseinkhani Fatemeh , Parizadeh Mohammad Reza , Keramati Mohammad Reza , Khazaie Majid , Avan Amir , Hassanian Seyed Mahdi
Published: December 2016

Thrombin‐induced activation of protease‐activated receptors (PARs) represents a link between inflammation and cancer. Proinflammatory signaling functions of thrombin are associated with several inflammatory diseases including neurodegenerative, cardiovascular, and of special interest in this review cancer. Thrombin‐induced inflammatory responses up‐regulates expression of cytokines, adhesion molecules, angiogenic factors, and matrix‐degrading proteases that facilitate tumor cells proliferation, angiogenesis, invasion, and metastasis. This review summarizes the current knowledge about the mechanisms of thrombin‐mediated proinflammatory responses in cancer pathology for a better understanding and hence a better management of this disease.
The early rainy season in Central America: the role of the tropical North Atlantic SSTs
Authors: Maldonado Tito , Alfaro Eric , Rutgersson Anna , Amador Jorge A.
Published: December 2016

We explored the relationship between the precipitation anomalies during May to June as the first peak of the rainy season in the Pacific slope of Central America, and sea surface temperature (SST) fluctuations in the surrounding oceans, using canonical correlation analysis (CCA). With this approach, we studied variations in total precipitation, frequency of rainy days and the monthly occurrence of days with rainfall above (below) the 80th (20th) percentile, due to changes in the nearby SST. Composites of the sea‐level pressure (SLP), geopotential heights (200 hPa), relative humidity (700 hPa), horizontal moisture flux and wind at 850 hPa were estimated to provide a dynamical analysis. The composites are calculated using the information obtained with CCA. In addition, we used a general circulation model forced with fixed SST to explore the sensitivity of the model to the SST patterns found using CCA. The results show that the SST over the tropical North Atlantic controls the precipitation fluctuations at interannual scales, due to its connection with the tropical upper tropospheric trough. Warmer (colder) temperatures result in SLP below normal in the Caribbean region, associated with an increase in the heights at 200 hPa. This vertical configuration reduces the wind shear between 850 and 200 hPa and increases the input of humidity to mid‐levels, creating favourable conditions for deep convection, and favouring the generation of tropical cyclone activity. In the Pacific, a positive anomalous low‐level moisture flux is observed from the ocean to the continental parts of the region and may enhance the formation of mesoscale systems. The classic prediction schemes show a lead time of 1 or 2 months; this is an advantage for climate services operative work. The atmospheric model outcomes replicate the main results found in the composite analysis, reflecting its potential use for model output statistics predictive schemes.
Inhibitory properties of bambara groundnut protein hydrolysate and peptide fractions against angiotensin‐converting enzymes, renin and free radicals
Authors: Arise Abimbola K , Alashi Adeola M , Nwachukwu Ifeanyi D , Malomo Sunday A , Aluko Rotimi E , Amonsou Eric O
Published: December 2016

BACKGROUND

An increased rate of high blood pressure has led to critical human hypertensive conditions in most nations. In the present study, bambara protein hydrolysates (BPHs) obtained using three different proteases (alcalase, trypsin and pepsin) and their peptide fractions (molecular weight: 10, 5, 3 and 1 kDa) were investigated for antihypertensive and antioxidant activities.

RESULTS

Alcalase hydrolysate contained the highest amount of low molecular weight (LMW) peptides compared to pepsin and trypsin hydrolysates. LMW peptides fractions (<1 kDa) exhibited the highest inhibitory activity against angiotensin‐converting enzyme (ACE) for all the enzymes hydrolysates. For renin inhibition, alcalase hydrolysate showed the highest inhibition at 59% compared to other hydrolysates and their corresponding membrane fractions. The antioxidant power of bambara protein hydrolysates and peptide fractions was evaluated through the inhibition of linoleic acid peroxidation and ABTS scavenging activity. Among the hydrolysates, alcalase exhibited the highest inhibition of linoleic acid oxidation. Furthermore, all BPHs were able to scavenge ABTS•+ to a three‐fold greater extent compared to the isolate.

CONCLUSION

BPH and LMW peptide fractions could potentially serve as useful ingredients in the formulation of functional foods and nutraceuticals against high blood pressure and oxidative stress. © 2016 Society of Chemical Industry
Topical oral cavity chemoprophylaxis using isotretinoin rinse: A 15‐year experience
Authors: Kadakia Sameep , Badhey Arvind , Milam Mary , Lee Thomas , Ducic Yadranko
Published: December 2016

Objectives/Hypothesis

To determine the utility of isotretinoin oral rinses as a method of chemoprevention for recurrent oral cavity squamous cell carcinoma (SCC), carcinoma in situ, and dysplasia.

Study Design

Retrospective cohort study.

Methods

One hundred forty‐three patients were initially enrolled in the study; however, 18 were excluded due to inability to tolerate therapy. The included patients were classified into four groups. Group 1 included patients with multiple early stage oral cavity lesions following initial resection. Group 2 included patients with SCC in situ after excision. Group 3 included patients with multifocal dysplasia following initial CO2 laser ablation. Group 4 included patients with a history of treated oral cavity SCC with new leukoplakia lesions proven to be dysplastic. Fifty‐three patients in the control group did not use post‐treatment isotretinoin rinses due to various reasons, whereas 72 patients completed therapy. Minimum use of isotretinoin rinses was 12 months, and minimum follow‐up was 24 months. During the follow‐up period, all recurrences of carcinoma, in situ disease, and dysplasia were noted and compared with a Fisher test of fit. A Bonferroni correction was applied to increase accuracy and strength of comparison.

Results

Using a Bonferroni correction, the significance threshold was 0.0125. By that cutoff, isotretinoin rinses were found to be associated with lower recurrence in groups 1 and 3 (P = .00014, P = .00002, respectively) but not in groups 2 and 4 (P = .4, P = .3846, respectively).

Conclusions

Oral isotretinoin as chemoprophylaxis for patients treated for oral cavity squamous cell carcinoma, in situ disease, or dysplasia may be beneficial in decreasing recurrence rate.

Level of Evidence

4. Laryngoscope, 127:1595–1599, 2017
Duty hour restrictions and surgical complications for head and neck key indicator procedures
Authors: Smith Aaron , Jain Nikhita , Wan Jim , Wang Lei , Sebelik Merry
Published: December 2016

Objectives/Hypothesis

Graduate medical education has traditionally required long work hours, allowing trainees little time for adequate rest. Based on concerns over performance deterioration with sleep deprivation and its effect on patient outcomes, duty hour restrictions have been mandated. We sought to characterize complications from otolaryngology key indicator procedures performed before and after duty hour reform.

Study Design

Retrospective cross‐sectional analysis of National Inpatient Sample (NIS).

Methods

The NIS was queried for procedure codes associated with head and neck key indicator groupings for the years 2000–2002 (45,363 procedures) and 2006–2008 (51,144 procedures). Hospitals were divided into three groups: nonteaching hospitals (NTH), teaching hospitals without otolaryngology programs (TH), and teaching hospitals with otolaryngology programs (TH‐OTO). Surgical complication rates, length of stay, and mortality rates were analyzed using logistic and linear regression.

Results

The number of procedures increased (12.7%), with TH‐OTO contributing more in postrestriction years (21% to 30%). Overall complication rates between the two periods revealed no difference, regardless of hospital setting. Subset analysis showed some variation within each complication within each grouping. Length of stay increased at TH‐OTO (2.75 to 2.78 days) and decreased at NTH (2.28 to 2.24 days) and TH (2.39 to 2.36 days). Mortality did not increase among the three hospital types (NTH, P < .58; TH, P < .96; TH‐OTO, P < .06). During the latter period, TH‐OTO procedures showed lower mortality (P < .0038, odds ratio [OR] = 0.45, 95% confidence interval [CI] = 0.27‐0.77). Increasing Charlson comorbidity index increased overall mortality rate (P < .0001, OR = 2.63, 95% CI = 2.4‐2.89).

Conclusions

Overall complication rates did not change for head and neck key indicator procedures. Moreover, concerns about reduced surgical case numbers appear unfounded, especially for otolaryngology programs.

Level of Evidence

2c Laryngoscope, 127:1797–1803, 2017
195Pt NMR parameters as strong descriptors in one‐parameter QSAR models for platinum‐based antitumor compounds
Authors: Tsipis Athanassios C. , Karapetsas Ioannis N.
Published: December 2016

Highly predictive one‐parameter quantitative structure–activity relationship models have been developed for platinum‐based anticancer drugs using the 195Pt NMR parameters as strong descriptors. The developed quantitative structure–activity relationship models were applied in diverse homogeneous sets of antiproliferative Pt(II) and Pt(IV) compounds. These observations form the basis for making predictions of cytotoxicity for a broad range of platinum‐based antitumor compounds just from inspection of calculated or experimentally determined 195Pt NMR parameters. Copyright © 2016 John Wiley & Sons, Ltd.
Fetal therapy for Down syndrome: an ethical exploration
Authors: de Wert Guido , Dondorp Wybo , Bianchi Diana W.
Published: December 2016

Background

Parallel to recent advances in prenatal screening for Down syndrome (DS), therapies for different aspects of the condition have become available. As intellectual disability is a key aspect, this is an active area for research. Several groups have hypothesized that prenatal interventions will give better chances at improving cognitive functioning in persons with DS than postnatal treatment. Clinical trials are being developed.

Method

We first discuss the ethical pros and cons of trying to improve cognitive functioning in persons with DS to see if there are categorical objections to the general idea, and then move on to explore ethically relevant aspects of the prospect of developing fetal therapy for DS (FTDS).

Results

Only on the basis of a one‐dimensional emphasis on the social model of disability would (fetal) therapy aimed at cognitive improvement be inherently problematic.

Conclusions

Inviting pregnant women to participate in FTDS‐research should be based on adequate pre‐clinical trials, as well as information aimed at avoiding the so‐called ‘therapeutic misconception’. Should FTDS be proven to be effective and safe, women carrying a fetus with trisomy 21 who have decided to continue the pregnancy may have a moral obligation to make use of this option. © 2016 John Wiley & Sons, Ltd.
FlexPepDock lessons from CAPRI peptide–protein rounds and suggested new criteria for assessment of model quality and utility
Authors: Marcu Orly , Dodson Emma‐Joy , Alam Nawsad , Sperber Michal , Kozakov Dima , Lensink Marc F. , Schueler‐Furman Ora
Published: December 2016

CAPRI rounds 28 and 29 included, for the first time, peptide‐receptor targets of three different systems, reflecting increased appreciation of the importance of peptide‐protein interactions. The CAPRI rounds allowed us to objectively assess the performance of Rosetta FlexPepDock, one of the first protocols to explicitly include peptide flexibility in docking, accounting for peptide conformational changes upon binding. We discuss here successes and challenges in modeling these targets: we obtain top‐performing, high‐resolution models of the peptide motif for cases with known binding sites but there is a need for better modeling of flanking regions, as well as better selection criteria, in particular for unknown binding sites. These rounds have also provided us the opportunity to reassess the success criteria, to better reflect the quality of a peptide‐protein complex model. Using all models submitted to CAPRI, we analyze the correlation between current classification criteria and the ability to retrieve critical interface features, such as hydrogen bonds and hotspots. We find that loosening the backbone (and ligand) RMSD threshold, together with a restriction on the side chain RMSD measure, allows us to improve the selection of high‐accuracy models. We also suggest a new measure to assess interface hydrogen bond recovery, which is not assessed by the current CAPRI criteria. Finally, we find that surprisingly much can be learned from rather inaccurate models about binding hotspots, suggesting that the current status of peptide–protein docking methods, as reflected by the submitted CAPRI models, can already have a significant impact on our understanding of protein interactions. Proteins 2017; 85:445–462. © 2016 The Authors Proteins: Structure, Function, and Bioinformatics Published by Wiley Periodicals, Inc.
Factors controlling secondary ice production in cumulus clouds
Authors: Huang Yahui , Blyth Alan M. , Brown Philip R. A. , Choularton Tom W. , Cui Zhiqiang
Published: December 2016

Aircraft measurements of two cumulus clouds were made during the Ice and Precipitation Initiation in Cumulus campaign over the British Isles. The 18 May 2006 cloud had high concentrations of ice particles and conditions were conducive for the Hallett–Mossop (HM) process of secondary ice production, but the 13 July 2005 cloud had low concentrations. A bin‐resolved cloud model was used to investigate several factors that are known to control the HM process using the observations of the two clouds. For the 2006 cloud, the model results show that the fast production of graupel by directly freezing of supercooled raindrops through collisional collection with ice particles was crucial to the activation of the HM process. Switching off raindrop freezing led to much delayed and suppressed formation of graupel particles, and hence a negligible HM process. Sensitivity studies were performed on the concentration of primary ice particles required to kick‐start the HM process. It was found that a concentration of the first ice as low as 0.01 L−1 could be sufficient, as long as there was a large enough concentration of cloud droplets (small and large) available when a significant number of graupel particles developed in the HM temperature zone. For the modelled 2005 cloud, the HM process did not operate effectively mainly because of the low concentration of supercooled raindrops and hence graupel. The HM process was also hindered by the relatively greater number of aerosols, and higher temperatures at cloud base and top.
Improving the mechanical properties and flame retardancy of ethylene‐vinyl acetate copolymer by introducing bis [3‐(triethoxysilyl) propyl] tetrasulfide modified magnesium hydroxide
Authors: Zhang Sheng , Bu Xiangxing , Gu Xiaoyu , Sun Jun , Li Hongfei , Tang Wufei
Published: December 2016

Magnesium hydroxide (MH) was surface modified by bis [3‐(triethoxysilyl) propyl] tetrasulfide (Si‐69) in order to improve its compatibility with ethylene‐vinyl acetate (EVA) copolymer substrate. The modified MH (SMH) was then introduced to EVA through melt blending. The flammability was evaluated by limiting oxygen index (LOI), vertical burning test and cone calorimeter; 40 wt% MH/SMH will lift LOI from 17.9 in EVA to 22.3/23.3, respectively. In cone test, the peak heat release rate (PHRR) of EVA is 1382 kW/m2 and reduced sharply to 601/489 kW/m2 for 40 wt% MH/SMH adding, respectively. The mechanical properties were tested by a drawing machine. The elongation at break dropped almost 7 times by the addition of 40 wt% MH, from 825% in EVA dived to 124%, whereas up to 745% by the addition of 40 wt% SMH. The morphology observation by scanning electron microscopy (SEM) indicated the dispersion of surface modified MH in EVA was remarkably improved than that of MH. Copyright © 2016 John Wiley & Sons, Ltd.
Fabrication of Solid‐State Flexible Fiber Supercapacitor Using Agave Americana Derived Activated Carbon and Its Performance Analysis at Different Conditions
Authors: Pandi Karuppiah , Sankar Kalimuthu Vijaya , Kalpana Dharmalingam , Lee Yun Sung , Selvan Ramakrishnan Kalai
Published: December 2016

Flexible fiber symmetric supercapacitors were fabricated using activated carbon derived from Agave americana having uniform pores because of chemical activation using two different activating agents, KOH (K‐AC) and NaOH (Na‐AC). The X‐ray diffraction analysis revealed the formation of amorphous carbon. The Fourier transform infrared and X‐ray photoelectron spectroscopies infers the presence of oxygen functional groups. The N2 adsorption/desorption study revealed a bimodal type pore size distribution in both the samples. A maximum specific surface area of 1122.7 m2 g−1 is obtained for K‐AC. The fabricated symmetric supercapacitor (K‐AC∥PVA+H2SO4∥K‐AC) exhibits a maximum length specific capacitance of 18 mF cm−1 with good capacitance retention and cycle life. Subsequently, the effects of temperature, device length, and flexibility of the device were studied by fabricating different shapes (normal, zigzag, and spiral). Finally, the device was tested in a practical application in a flexible mode, which was integrated with an energy harvesting system, indicating good reliability of the device.
Alkyl‐Chain‐Separated Triphenybenzene ‐ Carbazole Conjugates and their Derived Polymers: Candidates for Sensory, Electrical and Optical Materials
Authors: Kaleeswaran D. , Vishnoi Pratap , Kumar Subramani , Chithiravel Sundaresan , Walawalkar Mrinalini G. , Krishnamoorthy Kothandam , Murugavel Ramaswamy
Published: December 2016

Four new triphenylbenzene based carbazoles (THPBCz4, THPBCz6, THPBCz8 and THPBCz10) and polycarbazoles (polyTHPBCz4, polyTHPBCz6, polyTHPBCz8 and polyTHPBCz10), have been synthesized. Photoluminescence spectra of the monomers in dichloromethane exhibit two intense bands at 353 and 369 nm. Two additional bands (410 and 435 nm) are also observed due to intermolecular interactions. These bands are more intense in the case of thin films, indicating stronger π‐π stacking interactions in the solid state. Due to the extended π‐conjugation, the polycarbazoles display two main emission bands (495 and 520 nm) which are red shifted as compared to the monocarbazoles. Due to the presence of emissive platforms such as triarylbenzene and carbazole, both monomers and polymers, function as efficient sensors for the detection of polynitroaromatic analytes (PA, DNT, p‐DNB and m‐DNB). The electrochemically polymerized carbazole derivatives showed maximum capacitance of 41 F/g for polyTHPBCz6. The SCLC measurement reveals a maximum mobility of 6 x 10−6 cm2/Vs for polyTHPBCz4 that showed better packing due to flexible alkyl chains that connect the conjugated moieties.
Adsorption of Glucose within M(IV)‐Incorporated Zeolites: Insights from Periodic Density Functional Theory Calculations
Authors: Yang Gang , Zhu Chang , Zhou Lijun
Published: December 2016

Albeit the isomerization mechanism of glucose to fructose catalyzed by M(IV)‐incorporated zeolites is widely studied, scant attention has been given to the adsorption of related sugars that is critical to catalysis. Here p‐DFT calculations are conducted to have a comprehensive understanding within this context, considering the effects of adsorption modes, identity of framework‐M(IV) ions, pore topology and conformational states of glucose. Monodentate rather than bidentate adsorption structures of glucose are the most energetically favorable within all investigated zeolites except Sn‐CHA. Adsorption performances of different M(IV)‐incorporated BEA zeolites decline as Zr > Sn > Ti > Ge, where Ti‐ and Ge‐BEA, especially the latter, is obviously inferior for sugar adsorption and catalysis. Pore topology of zeolites plays an even more pronounced effect during glucose adsorption. Non‐covalent interactions contribute significantly to the adsorption processes. Dispersion effects of different framework‐M(IV) ions, although close to each other, show a clear opposite trend as adsorption energies. FER rather than other zeolites shows surprisingly high dispersion effects (e. g.; −218 kJ/mol for Sn‐FER vs. −123 kJ/mol for Sn‐BEA). It also shows that dispersion effects for the various conformational states of glucose are closely related with structural flexibilities.
Synthesis and Structural Study of Novel Selenation Derivatives of N, N‐Dialkylcyanamides
Authors: Hua Guoxiong , Du Junyi , Slawin Alexandra M. Z. , Woollins J. Derek
Published: December 2016

The reaction of 2,4‐bis(phenyl)‐1,3‐diselenadiphosphetane‐2,4‐diselenide {[PhP(Se)(μ‐Se)]2, Woollins’ reagent, WR} with N, N‐dialkylcyanamides 1–3 in refluxing toluene solution led to the corresponding [2+3] cycloaddition products 4‐dialkylamino‐2,5‐diphenyl‐1,3,2,5‐selenazadiphosphole 2,5‐diselenides 4–6 in good yields, the latter were further treated with water resulting in the corresponding hydrolysis derivatives dialkyl‐selenoureas 7–9, and phosphinodiselenoates 10 and 11. Selenourea 7 could be transferred into 1,3‐selenazol‐2‐amines 12–15 in excellent yields by further cyclization with four different α‐haloketones. All new compounds have been characterized by IR spectroscopy, multi‐NMR (1H, 13C, 31P, 77Se) spectroscopy and accurate mass measurement. The single crystal X‐ray structural features of nine new compounds are also discussed.
Novel Synthetic and Mechanistic Approach of TFA Catalysed Friedländer Synthesis of 2‐Acylquinolines from Symmetrical and Unsymmetrical 1,2‐Diketones with o‐Aminoarylketones
Authors: Satheeshkumar Rajendran , Shankar Ramasamy , Kaminsky Werner , JayarampillaiRajendra Prasad Karnam
Published: December 2016

In focussing on the reaction mechanism of Friedländer synthesis in the presence of acid catalysts, novel regioselective synthesis of 2‐acetylquinolines from reacting a symmetrical 1,2‐diketone, butan‐2,3‐dione with o‐aminoarylketones was reported. Similar condensation of o‐aminoarylketones with unsymmetrical 1,2‐diketone, pentan‐2,3‐dione leads to the formation of 2‐propanoylquinoline. The proposed reaction mechanism is scrutinized through density functional calculations at B3LYP/6‐311G (d,p) and M06‐2X/6‐311G (d,p) level of theory and also all the relative energy barriers and activation energies of the reaction steps are found to be minimum at above level of theory. Results from theoretical study have further strengthened by FT‐IR, FT‐NMR chemical shifts and structural parameters which were achieved with the same level of theory and the corresponding results were substantiate with experimental observations.
Green Synthesis of Copper Triflusalate and Pyridine Adducts
Authors: Sanchez‐Sala Marta , Portolés‐Gil Núria , Vallcorba Oriol , Domingo Concepción , López‐Periago Ana , Ayllón José A.
Published: December 2016

Conventional organic solvents are the preferred media to prepare and crystallize metallorganic materials, since the wide diversity of organic solvents allows the control of solubility parameters and precipitation kinetics. However, they are the largest waste input in fine chemical synthesis; and moreover, in the processing of materials with ester containing groups, which have a significant tendency to hydrolysis, the use of organic solvents can be too aggressive to keep the structure of labile molecules. In this context, milder methods to prepare crystalline metallorganic derivatives of triflusal (HTrf), a drug bearing an ester group, are here described. HTrf molecule itself and its derivatives have important applications in the pharmaceutical industry. In this work, copper triflusalate complexes and derived pyridine adducts are prepared via an environmentally friendly supercritical CO2 method, preserving the ester group from hydrolysis. For comparison, some intricate conventional solvent liquid methods are also envisaged. Products are fully characterized in regard of composition, structure and magnetic properties.
Recyclable Silica‐Supported Proline Sulphonamide Organocatalysts for Asymmetric Direct Aldol Reaction.
Authors: Ferré Meritxell , Cattoën Xavier , Wong Chi Man Michel , Pleixats Roser
Published: December 2016

We describe the preparation of several organosilicas based on proline sulphonamide scaffolds from two chiral monosilylated precursors following sol‐gel and grafting procedures. The materials were characterised by using 29Si solid‐state NMR spectroscopy, N2 sorption measurements, powder X‐ray diffractogram (p‐XRD) and elemental analysis. The catalytic performances and reusability of these hybrid silica materials have been evaluated in direct intermolecular asymmetric aldol reactions between ketones and aromatic aldehydes and in a Robinson annulation using simple and green conditions (water, room temperature). Good conversions and recyclability, and from moderate to good diastereo‐ and enantioselectivities have been achieved. The characteristics of the matrix, and structural features such as the nature and length of the linker, and the derivatisation site on the catalytic organic moiety have an influence on the activity and selectivity of the silica‐supported organocatalysts.
Unusual Two–step Switchable Dielectric Behaviors and FerroelasticPhase Transition in a Simple 18‐Crown‐6 Clathrate
Authors: Tang Yun‐Zhi , Gu Zhi‐Feng , Yang Chang‐Shan , Wang Bin , Tan Yu‐Hui , Wen He‐Rui
Published: December 2016

The molecular multi‐sequential phase transition accompanying with perfect switchable dielectric behaviors and ferroelastic properties are seldom reported. Here we investigated unusual two‐step reversible structural phase transitions which consist of a ferroelastic phase transition and a special structural phase transition without symmetry breaking in a simple clathrate of 18‐Crown‐6 phosphofluoric acid monohydrate, (1). The further molecular dynamic by variable temperature X‐ray Single crystal diffraction and Powder X‐ray diffractions were disclosed that it was driven by two distinct rotation motions namely compass‐like rotation and windlass‐like rotation. Two pairs of distinct reversible step‐like dielectric anomalies with electrical tristabilities among high, middle and low dielectric states at 278/281 K and 292/296 K in heating/cooling runs suggest that it can be a potential switchable dielectric molecular material within a narrow temperaturespan (15 K). The DSC curves show analogous heat anomalies at the same temperatures and further confirm the reversible phase transition behaviors.
Let them go? How losing employees to competitors can enhance firm status
Authors: Tan David , Rider Christopher I.
Published: December 2016

Research summary: Because employees can provide a firm with human capital advantages over competitors, firms invest considerably in employee recruiting and retention. Departing from the retention imperative of strategic human capital management, we propose that certain employee departures can enhance a firm's competitiveness in the labor market. Specifically, increased rates of career‐advancing departures by a firm's employees can signal to potential future employees that the firm offers a prestigious employment experience that enhances external mobility opportunities. Characterizing advancement based on subsequent employers and positions, we analyze data onU.S.law firm hiring and industry surveys of perceived firm status between 2004 and 2013. We find that increased rates of employee departures lead to increases in a firm's prestige when these departures are for promotions with high‐status competitors.

Managerial summary: Firms often emphasize employee retention. Employee departures, especially as a result of being hired away by competitors, are often viewed as threats to a firm's competitive advantage. We propose, however, that employee retention need not be an unconditional strategic imperative. We argue that certain employee departures can enhance a firm's competitiveness in the market for human capital by signaling to potential employees that the firm offers a prestigious employment experience, which can help them obtain attractive positions with other employers. Analyzing data onU.S.law firm hiring and industry surveys of firm associates between 2004 and 2013, we find that increased rates of employee departures lead to increases in a firm's prestige when these departures are for promotions with high‐status competitors. Copyright © 2016 John Wiley & Sons, Ltd.
Traffic scheduling in distributed networked control systems with packet losses and delays for power systems voltage stabilization
Authors: Qu Chunxiao , Li Husheng , Wang Ji , Chen Wei
Published: December 2016

In this paper, medium access control (MAC) sublayer data traffic scheduling in distributed networked control systems (DNCSs) with networked induced packet losses and delays is investigated for stabilization and control of system dynamics. An effective‐information‐directed distributed sensor selection algorithm is proposed to select sensors to participate in delay‐tolerant information filtering for state estimation. The distributed scheduling algorithm is based on the total amount of effective information for all measurements stored in the sensors. We consider packet loss in wireless networks as a special type of delay, so the impact of packet losses on effective information amount can also be studied for the formulation of distributed scheduling strategy in the presence of packet losses. The distributed data traffic scheduling considering packet losses and delays is carried out in a networked system with data packet dropout governed by a Markov process for voltage regulation and stabilization with distributed energy resources (DERs). Experimental results demonstrate that the scheduling algorithm with awareness of the system dynamic state can well control the power system dynamics. © 2016 Institute of Electrical Engineers of Japan. Published by John Wiley & Sons, Inc.