bluuebunny/crossref_metadata_2025 huggingface dataset:
Accurate lattice energies of organic molecular crystals from periodic turbomole calculations
Authors: Buchholz Hannes Konrad , Stein Matthias
Published: March 2018

Accurate lattice energies of organic crystals are important i.e. for the pharmaceutical industry. Periodic DFT calculations with atom‐centered Gaussian basis functions with the Turbomole program are used to calculate lattice energies for several non‐covalently bound organic molecular crystals. The accuracy and convergence of results with basis set size and k‐space sampling from periodic calculations is evaluated for the two reference molecules benzoic acid and naphthalene. For the X23 benchmark set of small molecular crystals accurate lattice energies are obtained using the PBE‐D3 functional. In particular for hydrogen‐bonded systems, a sufficiently large basis set is required. The calculated lattice energy differences between enantiopure and racemic crystal forms for a prototype set of chiral molecules are in good agreement with experimental results and allow the rationalization and computer‐aided design of chiral separation processes. © 2018 Wiley Periodicals, Inc.
Theoretical study of nitrogen‐doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes
Authors: Lin Chih‐Kai
Published: March 2018

As nitrogen‐doped graphene has been widely applied in optoelectronic devices and catalytic reactions, in this work we have investigated where the nitrogen atoms tend to reside in the material and how they affect the electron density and spectroscopic properties from a theoretical point of view. DFT calculations on N‐doped hexagonal and rectangular graphene nanoflakes (GNFs) showed that nitrogen atoms locating on zigzag edges are obviously more stable than those on armchair edges or inside flakes, and interestingly, the N‐hydrogenated pyridine moiety could be preferable to pure pyridine moiety in large models. The UV–vis absorption spectra of these nitrogen‐doped GNFs display strong dependence on flake sizes, where the larger flakes have their major peaks in lower energy ranges. Moreover, the spectra exhibit different connections to various dopant types and positions: the graphitic‐type dopant species present large variety in absorption profiles, while the pyridinic‐type ones show extraordinary uniform stability and spectra independent of dopant positions/numbers and hence are hardly distinguishable from each other. © 2018 Wiley Periodicals, Inc.
Controllable synthesis of monoacrylate‐modified adsorption resins and enhancing adsorption toward fermentation inhibitors from rice straw hydrolysate
Authors: Huang Qianlin , Zhang Hairong , Xiong Lian , Huang Chao , Guo Haijun , Chen Xuefang , Luo Mutan , Tian Lanlan , Lin Xiaoqing , Chen Xinde
Published: March 2018

BACKGROUND

A series of monoacrylate modified adsorption resins from reactive mixtures with different amounts and types of monoacrylate have been synthesized by an oil/water (O/W) suspension polymerization technique and utilized to remove fermentation inhibitors and pigments from rice straw hydrolysate for the first time. The modified resin was characterized by Fourier transform infrared spectroscopy (FT‐IR), scanning electron microscopy (SEM) and N2 adsorption–desorption isotherms. Batch experiments were carried out to determine the adsorption performance of the modified resin for fermentation inhibitors. Regeneration and reusability experiments were performed to evaluate the economic value.

RESULTS

The modified resin with 80% glycidyl methacrylate (GMA) feed and epoxy group showed optimal selectivity of fermentation inhibitors from rice straw hydrolysate. The adsorption capacities of acid soluble lignin (ASL), formic acid, acetic acid, levulinic acid, 5‐hydroxymethylfurfural (5‐HMF) and furfural onto 80% GMA modified resin were enhanced by 45%, 156%, 86%, 79%, 131%, 52%, respectively. Furthermore, the decolorization rate was improved by 12% over unmodified styrene‐divinylbenzene (St‐DVB) adsorption resin with approximately 5% sugar loss.

CONCLUSION

This work not only provides a potential adsorbent for the removal of fermentation inhibitors from rice straw hydrolysate, but also provides guidance for choosing and modifying the adsorbent to detoxify lignocellulose hydrolysate. © 2018 Society of Chemical Industry
Predicting ion mobility collision cross sections directly from standard quantum chemistry software
Authors: Mehmood Arshad , Janesko Benjamin G.
Published: March 2018

A method is proposed to predict ions' collision cross‐sectional area from properties that are already evaluated in standard quantum chemistry software. Computed molecular isodensity surface areas recover the predictions of existing projection approximations. Computed solvent cavity areas give comparable accuracy. This provides a simplified workflow for assigning ion‐mobility mass spectra.
The Relation of Career Adaptability to Work–Family Experience and Personal Growth Initiative Among Taiwanese Working Parents
Authors: Wang Yu‐Chen , Shelley Tien Hsiu‐Lan , Wu Ching‐Lin
Published: March 2018

This study aimed to explore the effect of career adaptability on 598 working parents in Taiwan. The results showed that career adaptability served an important role in moderating and mediating the effects between work–family conflict, work–family strength, and personal growth initiative.
Molecular beacon‐based real‐time PCR method for detection of porcine DNA in gelatin and gelatin capsules
Authors: Mohamad Nurhidayatul Asma , Mustafa Shuhaimi , Khairil Mokhtar Nur Fadhilah , El Sheikha Aly Farag
Published: March 2018

BACKGROUND

The pharmaceutical industry has boosted gelatin consumption worldwide. This is supported by the availability of cost‐effective gelatin production from porcine by‐products. However, cross‐contamination of gelatin materials, where porcine gelatin was unintentionally included in the other animal sources of gelatin, has caused significant concerns about halal authenticity. The real‐time polymerase chain reaction (PCR) has enabled a highly specific and sensitive animal species detection method in various food products. Hence, such a technique was employed in the present study to detect and quantify porcine DNA in gelatin using a molecular beacon probe, with differences in performance between mitochondrial (cytochrome b gene) and chromosomal DNA‐(MPRE42 repetitive element) based porcine‐specific PCR assays being compared.

RESULTS

A higher sensitivity was observed in chromosomal DNA (MPRE‐PCR assay), where this assay allows the detection of gelatin DNA at amounts as as low as 1 pg, whereas mitochondrial DNA (CBH‐PCR assay) can only detect at levels down to 10 pg of gelatin DNA. When an analysis with commercial gelatin and gelatin capsule samples was conducted, the same result was observed, with a significantly more sensitive detection being provided by the repetitive element of chromosomal DNA.

CONCLUSION

The present study has established highly sensitive DNA‐based porcine detection systems derived from chromosomal DNA that are feasible for highly processed products such as gelatin and gelatin capsules containing a minute amount of DNA. This sensitive detection method can also be implemented to assist the halal authentication process of various food products available on the market. © 2018 Society of Chemical Industry
A new high‐resolution melting assay for genotyping Alternaria species causing citrus brown spot
Authors: Garganese Francesca , Ippolito Antonio , di Rienzo Valentina , Lotti Concetta , Montemurro Cinzia , Sanzani Simona M
Published: March 2018

BACKGROUND

Alternaria brown spot is one of the most important diseases of tangerines and their hybrids worldwide. To set up effective control strategy, the accurate detection and identification of the species responsible for the diseases is crucial. However, characterization based on morphology and/or multilocus genetic approaches is time consuming, requires great expertise and sometimes is not conclusive. Therefore, the set‐up of a rapid and efficient DNA‐based assay might be of paramount importance. High‐resolution melting (HRM) analysis represents an interesting tool for the uncovering of nucleotide variations as small as one base difference and, as such, relevant to species characterization.

RESULTS

In the present investigation, an HRM assay based on the Alternaria barcoding region OPA1–3 was set up. Specimen strains of the main citrus‐associated Alternaria species and morphotypes generated distinct and normalized profiles, allowing their differentiation when HRM‐tested. Moreover, when the assay was used to screen an Alternaria collection from citrus fruit and leaves, it distributed the 180 isolates in three independent clusters, readily and consistently resolved. Isolates were identified as belonging to the species Alternaria alternata and the species complex A. arborescens. Within A. alternata, the morphotypes alternata (77% of the collection) and limoniasperae (17% of the collection) were present.

CONCLUSIONS

Although further validation experiments will be performed to optimize the assay for a diagnostic use, this HRM approach might represent a rapid, sensitive and specific method for the detection and identification of Alternaria spp. responsible for citrus brown spot disease. © 2018 Society of Chemical Industry
Identification and characterization of a novel alkalistable and salt‐tolerant esterase from the deep‐sea hydrothermal vent of the East Pacific Rise
Authors: Yang Xinwei , Wu Lianzuan , Xu Ying , Ke Chongrong , Hu Fangfang , Xiao Xiang , Huang Jianzhong
Published: March 2018

A novel esterase gene selected from metagenomic sequences of deep‐sea hydrothermal vents was successfully expressed in Escherichia coli. The recombinant protein (est‐OKK), which belongs to the lipolytic enzyme family V, exhibited high activity toward pNP‐esters with short acyl chains and especially p‐nitrophenyl butyrate. Site‐mutagenesis results confirmed that est‐OKK contains the nonclassical catalytic tetrad predicted by alignment and computational modeling. The est‐OKK protein is a moderately thermophilic enzyme that is relatively thermostable, and highly salt‐tolerant, which remained stable in 3 mol/L NaCl for 6 hr. The est‐OKK protein showed the considerable alkalistability, displayed optimal activity at pH 9.0 and maintained approximately 70% of its residual activity after incubation at pH 10 for 4 hr. Furthermore, the est‐OKK activity was strongly resistant to a variety of metal ions such as Co2+, Zn2+, Fe2+, Na+, and K+; nonionic detergents such as Tween‐20, Tween‐80; and organic solvents such as acetone and isopropanol. Taken together, the novel esterase with unique characteristics may give us a new insight into the family V of lipolytic enzymes, and could be a highly valuable candidate for biotechnological applications such as organic synthesis reactions or food and pharmaceutical industries.
A simple head‐sized phantom for realistic static and radiofrequency characterization at high fields
Authors: Brink Wyger M. , Wu Zhiyi , Webb Andrew G.
Published: March 2018

Purpose

To demonstrate a simple head‐sized phantom for realistic static and RF field characterization in high field systems.

Methods

The head‐sized phantom was composed of an ellipsoidal compartment and a spherical cavity to mimic the nasal cavity. The phantom was filled with an aqueous solution of polyvinylpyrrolidone (PVP), to mimic the average dielectric properties of brain tissue. The static and RF field distributions were characterized on a 7T MRI system and compared to in vivo measurements and simulations. MR thermometry was performed, and the results were compared to thermal simulations for RF validation purposes.

Results

Accurate reproduction of both static and RF fields patterns observed in vivo was confirmed experimentally and was shown to be strongly affected by the inclusion of the spherical cavity. MR thermometry and transmit efficiency (
) measurements were obtained in close agreement with simulations (peak values agreeing within 0.3 °C and 0.02 μT/√W) as well as fiber optic thermal probes (RMSE < 0.18 °C).

Conclusions

A simple head‐sized phantom has been presented that produces B0 and
nonuniformities similar to those encountered in the human head and allows for accurate MR thermometry measurements, making this a suitable reference phantom for RF validation and methodological development in high field MRI.
Videourodynamic characteristics of interstitial cystitis/bladder pain syndrome—The role of bladder outlet dysfunction in the pathophysiology
Authors: Kuo Yuh‐Chen , Kuo Hann‐Chorng
Published: March 2018

Aims

To investigate the characteristics of videourodynamic study (VUDS) in females with interstitial cystitis/bladder pain syndrome (IC/BPS) focusing on the etiologies of bladder outlet dysfunction (BOD) and their associations with clinical and urodynamic parameters.

Methods

IC/BPS females with complete data on symptom assessment, VUDS, the potassium sensitivity test, and cystoscopic hydrodistention were reviewed retrospectively. Diagnoses of bladder dysfunction (hypersensitive bladder, HSB) and BOD including dysfunctional voiding (DV), poor relaxation of the external urethral sphincter (PRES), and bladder neck dysfunction (BND) were made by VUDS. The clinical and urodynamic parameters between patients with normal and abnormal VUDS diagnoses were analyzed.

Results

A total of 348 IC/BPS female patients (mean age 48.8 ± 13.5) were enrolled. HSB was found in 307 (88.2%) patients and BOD in 209 (60.1%). The causes of BOD included DV in 40 (11.5%), PRES in 168 (48.3%), and BND in 1 (0.3%). Patients with DV and BND had higher, and those with PRES had lower detrusor pressures at maximum flow rate (Qmax) than those with normal tracings. For all BOD patients, univariate logistic regression revealed a significant positive correlation of disease duration and negative correlations of urodynamic volume parameters with BOD in IC/BPS patients. Multivariate logistic regression found a cut‐off value of Qmax ≦ 11 mL/s predicted BOD in IC/BPS with a receiver operating characteristic area of 0.81 (sensitivity = 82.0%, specificity = 68.5%).

Conclusions

HSB and BOD are common findings on VUDS in IC/BPS females. BOD is associated with duration and hypersensitive bladder. A Qmax ≦ 11 mL/s predicts BOD in IC/BPS.
Factors contributing to treatment outcomes of post‐prostatectomy incontinence surgery for the selection of the proper surgical procedure for individual patients: A single‐center experience
Authors: Kim Myong , Choi Daehun , Hong Jun Hyuk , Kim Choung‐Soo , Ahn Hanjong , Choo Myung‐Soo
Published: March 2018

Objectives

To investigate the clinical and urodynamic parameters affecting the treatment outcomes of post‐prostatectomy incontinence (PPI) surgery.

Patients and Methods

We reviewed the patients with PPI who received an artificial urinary sphincter (AUS) or adjustable male sling (MS) from 2001 to 2016.

Results

A total of 103 patients (AUS, 53; adjustable MS, 50) with a mean age of 69.9 (±5.6, standard deviation) years were analyzed. The mean number of pads used daily was 4.8 (±3.4). The mean symptom duration and follow‐up duration were 46.9 (±31.1) and 31.0 (±21.4) months, respectively. The overall rate of treatment success (≤1 pad per day at last follow‐up) at 12 months postoperatively was 81.6%. Based on univariate analysis, previous pelvic irradiation (P = 0.013), prior PPI surgery (P = 0.017), and degree of incontinence (P = 0.010) were inversely associated with the success of PPI surgery. In patients who received AUS, history of neurologic disease (P = 0.038) was inversely associated with treatment success. However, in patients with an adjustable MS, previous pelvic irradiation (P = 0.001), prior PPI surgery (P = 0.022), and degree of incontinence (P = 0.008) were inversely associated with treatment success.

Conclusions

Adjustable MS should be avoided in patients with previous pelvic irradiation, prior PPI surgery, or severe symptoms. Physicians should be aware that the treatment outcome of AUS might be compromised in patients with neurologic disease.
Reliability‐based topology optimization against geometric imperfections with random threshold model
Authors: Kang Zhan , Liu Peishuo
Published: March 2018

This paper develops a new reliability‐based topology optimization framework considering spatially varying geometric uncertainties. Geometric imperfections arising from manufacturing errors are modeled with a random threshold model. The projection threshold is represented by a memoryless transformation of a Gaussian random field, which is then discretized by means of the expansion optimal linear estimation. The structural response and their sensitivities are evaluated with the polynomial chaos expansion, and the accuracy of the proposed method is verified by Monte Carlo simulations. The performance measure approach is adopted to tackle the reliability constraints in the reliability‐based topology optimization problem. The optimized designs obtained with the present method are compared with the deterministic solutions and the reliability‐based design considering random variables. Numerical examples demonstrate the efficiency of the proposed method.
Body Mass Index and Kidney Disease‐Related Mortality in Midlife: A Nationwide Cohort of 2.3 Million Adolescents
Authors: Twig Gilad , Vivante Asaf , Bader Tarif , Derazne Estela , Tsur Avishai M. , Levi Moran , Goldberger Nehama , Leiba Adi , Kark Jeremy D.
Published: March 2018

Objective

This study aimed to evaluate the association of body mass index (BMI) in adolescence with mortality attributed to kidney disease.

Methods

In this study, 2,294,139 Jewish Israeli adolescents with measured weight and height at 17 years old during the military fitness assessment were analyzed with a follow‐up extending up to 45 years. All kidney‐related outcomes, coded by the Central Bureau of Statistics from death notifications as the underlying cause of death, were obtained by linkage. Cox hazards models were applied.

Results

During 42,297,007 person‐years of follow‐up (median 18.4 years), 226 deaths related to kidney disease were recorded. There was an increased risk for kidney‐related death among adolescents with overweight and obesity with adjusted hazard ratios of 2.7 (95% CI: 1.8‐3.9) and 8.4 (5.1‐13.8), respectively, with BMI between 18.5 and 22.0 kg/m2 as the reference. A 15% increased risk for kidney‐related mortality (1.11‐1.19) per unit increment in BMI was observed. Furthermore, a multivariable spline model indicated a minimum risk for kidney‐related mortality starting at BMI of 18.6 kg/m2 with significantly increased risk seen above values of 22.8 kg/m2. The results withstood extensive sensitivity analyses, including stratification of kidney‐related death attributed to acute, chronic, and total kidney disease.

Conclusions

Adolescent overweight and obesity are risk markers for kidney‐related mortality over 4 decades.
Understanding the morphology formation and properties of polyamide 6 and bio‐based poly(trimethylene terephthalate) blends
Authors: Codou Amandine , Misra Manjusri , Mohanty Amar K.
Published: March 2018

The influence of processing conditions on bio‐based poly(trimethylene terephthalate) (PTT) and polyamide 6 (PA6) blends via twin‐screw extrusion was successfully investigated, bringing new knowledge on the physical interactions between two widely used thermoplastics. A 50/50 wt% blend ratio was selected since it is characteristic of its unpredictable morphology and as such can highlight the behavior of the PTT/PA6 system in general, relevant for all blend ratios. Moreover, those materials are the two most used fibers in carpet industries and this blend presents a possible reality for carpet recycling via melt processing. The effects of the processing conditions on blend morphology were highlighted on the material surface by atomic force microscopy (AFM), and in the bulk by scanning electron microscopy (SEM) after solvent etching of the PA6 phase. The domain size was strongly influenced by the processing temperature used, which was explained by existing theories of blending via measurement of rheology and interfacial tension. The mechanical properties highlighted the interest of controlled morphology through adaptation of the processing parameters for end‐product applications. POLYM. ENG. SCI., 58:2210–2218, 2018. © 2018 Society of Plastics Engineers
Non‐isothermal crystallization of polypropylene with sorbitol‐type nucleating agents at cooling rates used in processing
Authors: Schawe Jürgen EK , Budde Felix , Alig Ingo
Published: March 2018

Sorbitol‐type nucleating agents used as clarifiers for polypropylene (PP) show a complex interplay of phase and crystallization behavior. To study the crystallization behavior, cooling measurements were performed by fast scanning calorimetry using rates between 10 and 4000 K s−1. These rates correspond to cooling rates used in processing. These measurements were combined with conventional differential scanning calorimetry (DSC) measurements at 10 K min−1. The optical properties were characterized by haze measurements. For this investigation the commercially available clarifiers 1,3:2,4‐bis(3,4‐dimethylbenzylidene)sorbitol and 1,2,3‐tridesoxy‐4,6:5,7‐bis‐O‐[(4‐propylphenyl)methylene]nonitol were added to PP in various amounts up to 0.6 wt%. At relatively slow cooling rates only a single crystallization process was observed. In contrast, fast cooling leads to a complex crystallization behavior with up to four different crystallization processes. It was found that the temperature of the main crystallization process during fast cooling correlates with the optical properties from haze measurements. Finally, the cooling rate dependence of the different crystallization processes is discussed in terms of nucleating efficiency of the clarifiers. We conclude that the results of conventional DSC measurements cannot be extrapolated in a simple way to describe the nucleation activity of nucleating agents at cooling conditions relevant during processing. © 2018 Society of Chemical Industry
Effects of let‐7e on LPS‐Stimulated THP‐1 Cells Assessed by iTRAQ Proteomic Analysis
Authors: Gui Lian , Zhang Qianqian , Cai Yan , Deng Xiaohong , Zhang Yingke , Li Cheukfai , Guo Qi , He Xiaoshun , Huang Junqi
Published: March 2018

Purpose

Previous studies have demonstrated that let‐7e is associated with inflammatory responses. To date, the roles and mechanisms of let‐7e have not been completely revealed.Therefore, we aim to identify proteins associated with let‐7e overexpression and explore their functions in the immune responses, including in cytokine production.

Experimental design

High‐throughput isobaric tag for relative and absolute quantitation (iTRAQ) technology is used to provide the first genome‐wide study of THP‐1 cells transfected with let‐7e mimic followed by lipopolysaccharide (LPS) stimulation. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway database and KEGG pathway enrichment analyses are used to analyze a large number of differentially expressed proteins (DEPs) associated with let‐7e overexpression or LPS stimulation. Quantitative reverse transcription PCR (qRT‐PCR) and 50% tissue culture infective dose (TCID50) assays are processed to confirm the relationship of let‐7e and dengue virus replication.

Results

iTRAQ results show that let‐7e is associated with the expression of anti‐viral proteins. What's more, calcineurin subunit B type 1, an anti‐tumor factor, is upregulated by let‐7e after LPS stimulation. KEGG analyses identify that some DEPS associated with let‐7e overexpression are involved in the measles and influenza A pathways, and LPS‐stimulated proteins in THP‐1 cells are mainly enriched in transcriptional misregulation in cancer pathway and hippo signaling pathway (multiple species). The results of qRT‐PCRand TCID50 show that let‐7e promotes dengue virus replication, which is in agreement with the iTRAQ results.

Conclusions and clinical relevance

These results provide molecular insights into the regulatory mechanisms of let‐7e in cytokine expression, virus replication, and anti‐tumor function.
Inhibition of amyloid beta fibril formation by monomeric human transthyretin
Authors: Garai Kanchan , Posey Ammon E. , Li Xinyi , Buxbaum Joel N. , Pappu Rohit V.
Published: March 2018

Transthyretin (TTR) is a homotetrameric protein that is found in the plasma and cerebrospinal fluid. Dissociation of TTR tetramers sets off a downhill cascade of amyloid formation through polymerization of monomeric TTR. Interestingly, TTR has an additional, biologically relevant activity, which pertains to its ability to slow the progression of amyloid beta (Aβ) associated pathology in transgenic mice. In vitro, both TTR and a kinetically stable variant of monomeric TTR (M‐TTR) inhibit the fibril formation of Aβ1‐40/42 molecules. Published evidence suggests that tetrameric TTR binds preferentially to Aβ monomers, thus destabilizing fibril formation by depleting the pool of Aβ monomers from aggregating mixtures. Here, we investigate the effects of M‐TTR on the in vitro aggregation of Aβ1‐42. Our data confirm previous observations that fibril formation of Aβ is suppressed in the presence of sub‐stoichiometric amounts of M‐TTR. Despite this, we find that sub‐stoichiometric levels of M‐TTR are not bona fide inhibitors of aggregation. Instead, they co‐aggregate with Aβ to promote the formation of large, micron‐scale insoluble, non‐fibrillar amorphous deposits. Based on fluorescence correlation spectroscopy measurements, we find that M‐TTR does not interact with monomeric Aβ. Two‐color coincidence analysis of the fluorescence bursts of Aβ and M‐TTR labeled with different fluorophores shows that M‐TTR co‐assembles with soluble Aβ aggregates and this appears to drive the co‐aggregation into amorphous precipitates. Our results suggest that mimicking the co‐aggregation activity with protein‐based therapeutics might be a worthwhile strategy for rerouting amyloid beta peptides into inert, insoluble, and amorphous deposits.
Low‐Voltage MgZnO Thin Film Transistors with an Amorphous Al2O3 Gate Insulator Grown by Pulsed Laser Deposition
Authors: Wang ChangPeng , Tang Dan , Han Shun , Cao PeiJiang , Liu XinKe , Zeng YuXiang , Liu WenJun , Jia Fang , Xu WangYing , Zhu DeLiang , Lu YouMing
Published: March 2018

In this paper, MgZnO thin‐film transistors (TFTs) is fabricated using amorphous Al2O3 as the gate dielectric layer by pulsed laser deposition (PLD). The electrical performance of MgZnO‐TFTs based on a channel layer grown at 300 °C shows saturation mobilities (µsat) of ≈6.70 cm2 V−1 s−1, threshold voltages (VT) of ≈0.70 V, a subthreshold swing (SS) of ≈0.138 V dec−1, and an Ion/Ioff ratio of 106. The threshold voltage and the subthreshold swing of the devices is greatly reduced compared to some previous reports for MgZnO‐TFTs. The quality of the Al2O3 gate insulator deposited under different oxygen pressures is investigated. The results shows that the crystallinity of the Al2O3 thin film decreases with increasing oxygen pressures from 0.01 to 5 Pa until an amorphous Al2O3 thin film is obtained at 5 Pa. The MgZnO active layer grown on the amorphous Al2O3 thin film has the best crystal quality with the smallest number of defects. Our research demonstrates that an amorphous Al2O3 thin film is a promising gate dielectric candidate for high‐performance oxide TFTs.
Development and validation of a liquid chromatography/tandem mass spectrometry method for determination of caspofungin in dried blood spots
Authors: Cheng Xiaoliang , Liu Kunhong , Liu Yong , Wang Maoyi , Ma Ying
Published: March 2018

Rationale

A liquid chromatography/tandem mass spectrometry (LC/MS/MS) method for quantification of caspofungin in dried blood spots (DBS) was developed and validated.

Methods

The DBS samples were prepared by spotting whole blood onto Whatman 903 filter paper, drying at room temperature and extracting with 50% methanol and further cleaned by protein precipitation with acetonitrile. Roxithromycin was selected as internal standard, and the separation of the analytes with endogenous ingredients was accomplished on a Hypersil GOLD aQ column with a mobile phase composed of 0.1% formic acid (v/v) and methanol in gradient mode. The detection of the analytes was performed on a triple quadrupole mass spectrometer in positive electrospray ionization mode, and the following selective reaction monitoring (SRM) transitions were monitored: m/z 547.6 → 538.7 and 837.4→ 679.4 for quantification of caspofungin and the internal standard, respectively.

Results

The total analytical time was 8 min for each run. The calibration curve exhibited a good linearity over the range from 0.2 to 20 μg/mL and the lower limit of quantification (LLOQ) was 0.2 μg/mL for caspofungin in DBS. The recoveries of caspofungin ranged from 62.64% to 76.69%, and no obvious matrix effect was observed. The intra‐ and inter‐day precision and accuracy were within acceptable limits, and caspofungin in DBS was stable after storage at room temperature for 24 h and at −80°C for 30 days. There was no evident effect of the hematocrit value on the analysis of caspofungin.

Conclusions

The proposed method presents an alternative to the conventional venous sampling method, and was successfully utilized for pharmacokinetics study of caspofungin in ICU patients.
Photonic Potentiation and Electric Habituation in Ultrathin Memristive Synapses Based on Monolayer MoS2
Authors: He Hui‐Kai , Yang Rui , Zhou Wen , Huang He‐Ming , Xiong Jue , Gan Lin , Zhai Tian‐You , Guo Xin
Published: March 2018

Monolayer of 2D transition metal dichalcogenides, with a thickness of less than 1 nm, paves a feasible path to the development of ultrathin memristive synapses, to fulfill the requirements for constructing large‐scale high density 3D stacking neuromorphic chips. Herein, memristive devices based on monolayer n‐MoS2 on p‐Si substrate with a large self‐rectification ratio, exhibiting photonic potentiation and electric habituation, are successfully fabricated. Versatile synaptic neuromorphic functions, such as potentiation/habituation, short‐term/long‐term plasticity, and paired‐pulse facilitation, are successfully mimicked based on the inherent persistent photoconductivity performance and the volatile resistive switching behavior. These findings demonstrate the potential applications of ultrathin transition metal dichalcogenides for memristive synapses. These memristive synapses with the combination of photonic and electric neuromorphic functions have prospective in the applications of synthetic retinas and optoelectronic interfaces for integrated photonic circuits based on mixed‐mode electro‐optical operation.
Who succeeds in distance learning? Evidence from quantile panel data estimation
Authors: Bacolod Marigee , Mehay Stephen , Pema Elda
Published: March 2018

This study provides a comprehensive analysis of the distributional effects of distance learning (DL) on academic success, as measured by course grades and completion. Using data of over 1.2 million courses taken by about 200,000 U.S. Navy sailor‐students at more than 1800 U.S. institutions during 1994–2007, we find that distance delivery of education is associated with poorer outcomes. At the mean, DL delivery is associated with 0.19 lower course grade points; however, the mean effect masks the more pronounced negative effects of DL in the bottom two‐thirds of the distribution—where DL lowers grades by as much as 0.8 points. Using variation only among marginal students—those who tend to fail some of the courses that they take, our estimates indicate traditional face‐to‐face delivery is associated with 2.4 times greater likelihood of successful course completion than if it was delivered distant. These findings suggest that targeting DL courses to certain students may be more cost‐effective.
Efficient Production and Characterization of Maltohexaose‐Forming α‐Amylase AmyM Secreted From the Methylotrophic Yeast Pichia pastoris
Authors: Zhoukun Li , Jiale Wu , Ting Wang , Wenwen Zheng , Yan Qiao , Yan Huang , Zhongli Cui
Published: March 2018

In the author's previous research, maltohexaose‐forming α‐amylase AmyM (KM114206), which belongs to the glycoside hydrolase family 13 (GH13), was identified from Corallococcus sp. strain EGB. In this study, the gene encoding the mature AmyM peptide is expressed under the pFLD1 promoter in Pichia pastoris GS115, and optimal conditions for the extracellular production of AmyM are determined through a combination of single‐factor experiments and the response surface methodology. Waste molasses and industrial glucose are added in the experiments to increase protein expression. High‐cell density fermentation of recombinant P. pastoris is performed using a fed‐batch strategy over a period of approximately 60 h in a 50 L fermenter, and the maximum expression reached final values of 120 and 220 mg L−1 with a feeding strategy of 15 g L−1 waste molasses and 10 g L−1 industrial glucose, respectively. Thus, a highly efficient production of α‐amylase AmyM in P. pastoris is observed, compared with a low expression level of 1.4 mg L−1 AmyM observe in Escherichia coli. Furthermore, the tolerance of the fermentative α‐amylase AmyM toward salt and organic solvents shows that the enzyme may be highly efficient for the improvement of water‐soluble total phenolic content and the antioxidant properties of wheat. These results demonstrate that AmyM hydrolysis is an efficient method for the improvement of the antioxidant potential of cereals. In the present study, α‐amylase AmyM production in P. pastoris occurred at high levels, and the enzyme exhibited superior characteristics, which may enable its use in practical applications.
The corridor to survival: Assessment of disaster management literacy in a developing country
Authors: Daramola Oluwole , Odunsi Oluwafemi , Olowoporoku Oluwaseun
Published: March 2018

Studies have stressed the importance of disaster literacy and suggested that such awareness is an effective disaster management strategy. The success of this recommendation is however scarcely assessed in literature. This study therefore assesses the application of available disaster‐related information in the management of disasters. The study was carried out in Ibadan, Nigeria. Data were collected by administering a questionnaire to residents in the selected Local Government Area (LGA) in Ibadan. Using systematic sampling technique, household heads’ opinions were sampled in 20% of the buildings. This effort culminated in the sampling of 102 household heads in the LGA. The questionnaire addressed issues on household socioeconomic characteristics; sources, types, and manners of utilization of disaster‐related information available to the households as well as the effects of available disaster‐related information on disaster management. Data were analyzed using descriptive statistics. Results showed that 47.9% of the respondents were aware of post‐disaster information, with television or radio (38.5%) and government agencies (26.6%) being the major information sources. It is suggested that disaster management literacy can be properly enhanced if households are provided with practical knowledge of effective pre‐disaster, during‐disaster, and post‐disaster information.
Quantum‐mechanical condensed matter simulations with CRYSTAL
Authors: Dovesi Roberto , Erba Alessandro , Orlando Roberto , Zicovich‐Wilson Claudio M. , Civalleri Bartolomeo , Maschio Lorenzo , Rérat Michel , Casassa Silvia , Baima Jacopo , Salustro Simone , Kirtman Bernard
Published: March 2018

The latest release of theCrystalprogram for solid‐state quantum‐mechanical ab initio simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a basis set, which makes it possible to perform all‐electron as well as pseudopotential calculations. Systems of any periodicity can be treated at the same level of accuracy (from 0D molecules, clusters and nanocrystals, to 1D polymers, helices, nanorods, and nanotubes, to 2D monolayers and slab models for surfaces, to actual 3D bulk crystals), without any artificial repetition along nonperiodic directions for 0–2D systems. Density functional theory calculations can be performed with a variety of functionals belonging to several classes: local‐density (LDA), generalized‐gradient (GGA), meta‐GGA, global hybrid, range‐separated hybrid, and self‐consistent system‐specific hybrid. In particular, hybrid functionals can be used at a modest computational cost, comparable to that of pure LDA and GGA formulations, because of the efficient implementation of exact nonlocal Fock exchange. Both translational and point‐symmetry features are fully exploited at all steps of the calculation, thus drastically reducing the corresponding computational cost. The various properties computed encompass electronic structure (including magnetic spin‐polarized open‐shell systems, electron density analysis), geometry (including full or constrained optimization, transition‐state search), vibrational properties (frequencies, infrared and Raman intensities, phonon density of states), thermal properties (quasi‐harmonic approximation), linear and nonlinear optical properties (static and dynamic [hyper]polarizabilities), strain properties (elasticity, piezoelectricity, photoelasticity), electron transport properties (Boltzmann, transport across nanojunctions), as well as X‐ray and inelastic neutron spectra. The program is distributed in serial, parallel, and massively parallel versions. In this paper, the original developments that have been devised and implemented in the last 4 years (since the distribution of the previous public version,Crystal14, occurred in December 2013) are described.

This article is categorized under:

Software > Quantum Chemistry

Structure and Mechanism > Computational Materials Science

Electronic Structure Theory > Density Functional Theory
Automatic synthesis of fuzzy systems: An evolutionary overview with a genetic programming perspective
Authors: Koshiyama Adriano S. , Tanscheit Ricardo , Vellasco Marley M. B. R.
Published: March 2018

Studies in Evolutionary Fuzzy Systems (EFSs) began in the 90s and have experienced a fast development since then, with applications to areas such as pattern recognition, curve‐fitting and regression, forecasting and control. An EFS results from the combination of a Fuzzy Inference System (FIS) with an Evolutionary Algorithm (EA). This relationship can be established for multiple purposes: fine‐tuning of FIS's parameters, selection of fuzzy rules, learning a rule base or membership functions from scratch, and so forth. Each facet of this relationship creates a strand in the literature, as membership function fine‐tuning, fuzzy rule‐based learning, and so forth and the purpose here is to outline some of what has been done in each aspect. Special focus is given to Genetic Programming‐based EFSs by providing a taxonomy of the main architectures available, as well as by pointing out the gaps that still prevail in the literature. The concluding remarks address some further topics of current research and trends, such as interpretability analysis, multiobjective optimization, and synthesis of a FIS through Evolving methods.

This article is categorized under:

Technologies > Computational Intelligence

Technologies > Machine Learning
The Immunome of Colon Cancer: Functional in Silico Analysis of Antigenic Proteins Deduced from IgG Microarray Profiling
Authors: Luna Coronell Johana A. , Sergelen Khulan , Hofer Philipp , Gyurján István , Brezina Stefanie , Hettegger Peter , Leeb Gernot , Mach Karl , Gsur Andrea , Weinhäusel Andreas
Published: March 2018

Characterization of the colon cancer immunome and its autoantibody signature from differentially-reactive antigens (DIRAGs) could provide insights into aberrant cellular mechanisms or enriched networks associated with diseases. The purpose of this study was to characterize the antibody profile of plasma samples from 32 colorectal cancer (CRC) patients and 32 controls using proteins isolated from 15,417 human cDNA expression clones on microarrays. 671 unique DIRAGs were identified and 632 were more highly reactive in CRC samples. Bioinformatics analyses reveal that compared to control samples, the immunoproteomic IgG profiling of CRC samples is mainly associated with cell death, survival, and proliferation pathways, especially proteins involved in EIF2 and mTOR signaling. Ribosomal proteins (e.g., RPL7, RPL22, and RPL27A) and CRC-related genes such as APC, AXIN1, E2F4, MSH2, PMS2, and TP53 were highly enriched. In addition, differential pathways were observed between the CRC and control samples. Furthermore, 103 DIRAGs were reported in the SEREX antigen database, demonstrating our ability to identify known and new reactive antigens. We also found an overlap of 7 antigens with 48 “CRC genes.” These data indicate that immunomics profiling on protein microarrays is able to reveal the complexity of immune responses in cancerous diseases and faithfully reflects the underlying pathology.
Coronary heart disease, heart failure, and the risk of dementia: A systematic review and meta‐analysis
Authors: Wolters Frank J. , Segufa Reffat A. , Darweesh Sirwan K.L. , Bos Daniel , Ikram Mohammad Arfan , Sabayan Behnam , Hofman Albert , Sedaghat Sanaz
Published: March 2018

Introduction

Cardiovascular risk factors are closely linked with dementia risk, but whether heart disease predisposes to dementia is uncertain.

Methods

We systematically reviewed the literature and meta‐analyzed risk estimates from longitudinal studies reporting the association of coronary heart disease (CHD) or heart failure (HF) with risk of dementia.

Results

We identified 16 studies (1,309,483 individuals) regarding CHD, and seven studies (1,958,702 individuals) about HF. A history of CHD was associated with a 27% increased risk of dementia (pooled relative risk [RR] [95% confidence interval, CI]: 1.27 [1.07–1.50]), albeit with considerable heterogeneity across studies (I2 = 80%). HF was associated with 60% increased dementia risk (pooled RR 1.60 [1.19–2.13]) with moderate heterogeneity (I2 = 59%). Among prospective population‐based cohorts, pooled estimates were similar (for CHD, RR 1.26 [1.06–1.49], nine studies; and HF, RR 1.80 [1.41–2.31], four studies) and highly consistent (I2 = 0%).

Conclusion

CHD and HF are associated with an increased risk of dementia.
Single lens sensor and reference for auto-alignment
Authors: Tang Shun-Xing , Guo Ya-Jing , Liu Dai-Zhong , Yang Lin , Jiang Xiu-Qing , Peng Zeng-Yun , Zhu Bao-Qiang
Published: March 2018

Auto-alignment is a basic technique for high-power laser systems. Special techniques have been developed for laser systems because of their differing structures. This paper describes a new sensor for auto-alignment in a laser system, which can also serve as a reference in certain applications. The authors prove that all of the beam transfer information (position and pointing) can theoretically be monitored and recorded by the sensor. Furthermore, auto-alignment with a single lens sensor is demonstrated on a simple beam line, and the results indicate that effective auto-alignment is achieved.
Bărbulescu v. Romania (Eur. Ct. H.R.)
Authors: Sterling Nichole L. , Fedeles Emily R.
Published: March 2018

On September 5, 2017, a decision of the Grand Chamber of the European Court of Human Rights (ECHR) in Bărbulescu v. Romania (Bărbulescu) helped define the boundaries regarding employee privacy in the European workplace. The Bărbulescu decision held that a Romanian employee's legally protected right to privacy was violated when his employer monitored personal messages he sent from a company account, reversing a previous decision by the ECHR in this case that had expanded employers' rights to monitor employees.
Investigating Sequences in Ordinal Data: A New Approach With Adapted Evolutionary Models
Authors: Lindenfors Patrik , Jansson Fredrik , Wang Yi-ting , Lindberg Staffan I.
Published: March 2018

This paper presents a new approach for studying temporal sequences across ordinal variables. It involves three complementary approaches (frequency tables, transitional graphs, and dependency tables), as well as an established adaptation based on Bayesian dynamical systems, inferring a general system of change. The frequency tables count pairs of values in two variables and transitional graphs depict changes, showing which variable tends to attain high values first. The dependency tables investigate which values of one variable are prerequisites for values in another, as a more direct test of causal hypotheses. We illustrate the proposed approaches by analyzing the V-Dem dataset, and show that changes in electoral democracy are preceded by changes in freedom of expression and access to alternative information.
IS FERTILITY AFTER THE DEMOGRAPHIC TRANSITION MALADAPTIVE?
Authors: Hopcroft Rosemary L.
Published: March 2018

Fitness is always relative to the fitness of others in the group or breeding population. Even in very low-fertility societies, individual fitness as measured by the share of genes in subsequent generations may still be maximized. Further, sexual selection theory from evolutionary biology suggests that the relationship between status and fertility will differ for males and females. For this reason it is important to examine the relationship between status and fertility separately for males and females–something few demographic studies of fertility do. When male fertility is measured separately, high-status men (as measured by their wealth and personal income) have higher fertility than low-status men, even in very low-fertility societies, so individual males appear to be maximizing their fitness within the constraints posed by a modern society. Thus male fertility cannot be considered maladaptive. When female fertility is measured separately, in both very high- and very low-fertility societies, there is not much variance across women of different statuses in completed fertility. Only in societies currently changing rapidly (with falling fertility rates) is somewhat high variance across women of different statuses in completed fertility found. What is seen across all phases of the demographic transition appears to be a continuation of two somewhat different evolved human reproductive strategies–one male, one female–in changing social and material contexts. Whether contemporary female fertility is maladaptive remains an open question.
Locals don't have accents: children weigh phonological proficiency over syntactic or semantic proficiency when categorizing individuals
Authors: HWANG Hyesung G. , MARKSON Lori
Published: March 2018

Children categorize native-accented speakers as local and non-native-accented speakers as foreign, suggesting they use accent (i.e., phonological proficiency) to determine social group membership. However, it is unclear if accent is the strongest – and only – group marker children use to determine social group membership, or whether other aspects of language, such as syntax and semantics, are also important markers. To test this, five- to eight-year-old monolingual English-speaking children were asked to judge whether individuals who varied in phonological, syntactic, and semantic proficiency were local or foreign. Children were also asked which individual they wanted as a friend. Children prioritized phonological proficiency over syntactic and semantic proficiency to determine social group membership. However, with age, children begin to shift toward prioritizing syntactic and semantic proficiency over phonological proficiency in their friendship decisions, suggesting that the capacity to integrate different aspects of a speaker's linguistic proficiency changes with development.