bluuebunny/crossref_metadata_2025_split huggingface dataset:
Image based effective feature generation for protein structural class and ligand binding prediction
Authors: Sadique Nafees , Ahmed Al Amin Neaz , Islam Md Tajul , Pervage Md. Nawshad , Shatabda Swakkhar 
Published: May 2019

Proteins are the building blocks of all cells in both human and all our living creatures of the world. Most of the work in the living organism is performed by Proteins. Proteins are polymers of amino acid monomers which are biomolecules or macromolecules. The tertiary structure of protein represents the three-dimensional shape of a protein. The functions, classification and binding sites are governed by protein’s tertiary structure. If two protein structures are alike then the two proteins can be of the same kind implying similar structural class and ligand binding properties. In this paper, we have used protein structure to generate effective features for applications in structural similarity to detect structural class and ligand binding. Firstly, we analyze the effectiveness of a group of image based features to predict the structural class of a protein. These features are derived from the image generated by the distance matrix of the tertiary structure of a given protein. They include local binary pattern histogram, Gabor filtered local binary pattern histogram, separate row multiplication matrix with uniform local binary pattern histogram, neighbour block subtraction matrix with uniform local binary pattern histogram and atom bond. The experiments were done on a standard benchmark dataset. We have demonstrated the effectiveness of these features over a large variety of supervised machine learning algorithms. Experiments suggest Random Forest is the best performing classifier on the selected dataset using the set of features. We believe the excellent performance of Hybrid LBP in terms of accuracy would motivate the researchers and practitioners to use it to identify protein structural class. To facilitate that, a classification model using Hybrid LBP is readily available for use at http://brl.uiu.ac.bd/PL/.
Protein-Ligand binding is accountable for managing the tasks of biological receptors that helps to cure diseases and many more. So, binding prediction between protein and ligand is important for understanding a protein’s activity or to accelerate docking computations in virtual screening-based drug design. Protein-Ligand Binding Prediction requires three-dimensional tertiary structure of the target protein to be searched for ligand binding. In this paper, we’ve proposed a supervised learning algorithm for predicting Protein-Ligand Binding which is a Similarity-Based Clustering approach using the same set of features. Our algorithm works better than most popular and widely used machine learning algorithms
Low expression of WWC1, a tumor suppressor gene, is associated with aggressive breast cancer and poor survival outcome
Authors: Wang Zhanwei , Katsaros Dionyssios , Biglia Nicoletta , Shen Yi , Fu Yuanyuan , Tiirikainen Maarit , Yu Herbert 
Published: May 2019

The WW and C2 domain containing 1 (WWC1) gene encodes a protein named WWC1 (or KIBRA), which is involved in the Hippo signaling pathway. WWC1 is often lost in triple‐negative breast cancer and has been shown to suppress tumor metastasis. In this study, 470 breast cancer patients were recruited and WWC1 expression in the tumor samples was measured with quantitative reverse transcriptase PCR. Associations of WWC1 expression with breast cancer survival were analyzed using the Cox proportional hazards regression model and Kaplan–Meier survival analysis. The relationship between WWC1 expression and methylation was evaluated in a dataset from The Cancer Genome Atlas. Using our microarray data on gene expression and the Ingenuity Pathway Analysis, we predicted the WWC1‐associated signaling pathways in breast cancer. Our results showed that low expression of WWC1 was significantly associated with advanced‐stage diseases, high‐grade tumors, and estrogen receptor‐ or progesterone receptor‐negative status. Compared to those with high expression, patients with low WWC1 had higher risk of breast cancer relapse [hazard ratio (HR) = 2.06, 95% confidence interval (CI): 1.26–3.37] and higher risk of death (HR = 2.76, 95% CI: 1.51–5.03). The association with relapse‐free survival remained significant after adjustment for disease stage, tumor grade, and hormone receptor status and was replicated in a public dataset. Analysis of high‐throughput gene expression data indicated that WWC1 was involved in the Hippo signaling pathway. Online data also suggested that DNA methylation was inversely associated with WWC1 expression. The study confirmed that low WWC1 expression was associated with aggressive breast cancer and poor survival outcomes.
Kinetic Resolution of Axially Chiral 2‐Nitrovinyl Biaryls Catalyzed by a Bifunctional Thiophosphinamide
Authors: Cui Liying , Wang Youming , Fan Zhijin , Li Zhengming , Zhou Zhenghong 
Published: May 2019

AbstractAn efficient kinetic resolution of axially chiral 2‐nitrovinyl biaryls was realized through organocatalytic asymmetric Michael addition of acetone to the nitroolefin moiety. Under the catalysis of a chiral thiophosphinamide derived from (1R,2R)‐1,2‐diphenylethane‐1,2‐diamine, racemic 2‐nitrovinyl biaryls were converted into highly enantiomer‐enriched 2‐nitrovinyl biaryls in 13–44% yields and a pair of separable Michael addition products bearing both axial and central chiralities in excellent stereocontrol. This represents the first successful application of asymmetric Michael addition of nitroolefins in kinetic resolution of axially chiral biaryls.magnified image
Interfacial Zinc Phosphate is the Key to Controlling Biocompatibility of Metallic Zinc Implants
Authors: Su Yingchao , Yang Hongtao , Gao Julia , Qin Yi‐Xian , Zheng Yufeng , Zhu Donghui 
Published: May 2019

AbstractRecently emerged metallic zinc (Zn) is a new generation of promising candidates for bioresorbable medical implants thanks to its essential physiological relevance, mechanical strength, and more matched degradation pace to that of tissue healing. Zn‐based metals exhibit excellent biocompatibility in various animal models. However, direct culture of cells on Zn metals yields surprisingly low viability, indicating high cytotoxicity of Zn. This contradicting phenomenon should result from the different degradation mechanisms between in vitro and in vivo. To solve this puzzle, the roles of all major players, i.e., zinc phosphate (ZnP), zinc oxide (ZnO), zinc hydroxide (Zn(OH)2), pH, and Zn2+, which are involved in the degradation process are examined. Data shows that ZnP, not ZnO or Zn(OH)2, significantly enhances its biocompatibility. The mild pH change during degradation also has no significant impact on cell viability. Collectively, ZnP appears to be the key to controlling the biocompatibility of Zn implants and could be applied as a novel surface coating to improve biocompatibility of different implants.
Benefiting from Spontaneously Generated 2D/3D Bulk‐Heterojunctions in Ruddlesden−Popper Perovskite by Incorporation of S‐Bearing Spacer Cation
Authors: Yan Yajie , Yu Shuang , Honarfar Alireza , Pullerits Tõnu , Zheng Kaibo , Liang Ziqi 
Published: May 2019

Abstract2D Ruddlesden–Popper (RP) perovskite solar cells have manifested superior operation durability yet inferior charge transport compared to their 3D counterparts. Integrating 3D phases with 2D RP perovskites presents a compromise to maintain respective advantages of both components. Here, the spontaneous generation of 3D phases embedded in 2D perovskite matrix is demonstrated at room temperature via introducing S‐bearing thiophene−2−ethylamine (TEA) as both spacer and stabilizer of inorganic lattices. The resulting 2D/3D bulk heterojunction structures are believed to arise from the compression‐induced epitaxial growth of the 3D phase at the grain boundaries of the 2D phase through the Pb−S interaction. The as‐prepared 2D TEA perovskites exhibit longer exciton diffusion length and extended charge carrier lifetime than the paradigm 2D phenylethylamine (PEA)‐based analogues and hence demonstrate an outstanding power conversion efficiency of 7.20% with significantly increased photocurrent. Dual treatments by NH4Cl and dimethyl sulfoxide are further applied to ameliorate the crystallinity and crystal orientation of 2D perovskites. Consequently, TEA‐based devices exhibit a stabilized efficiency over 11% with negligible hysteresis and display excellent ambient stability without encapsulation by preserving 80% efficiency after 270 h storage in air with 60 ± 5% relative humidity at 25 °C.
Impact of the partnership between Japanese Society of Gastroenterological Surgery, Society of Surgical Oncology, and Annals of Surgical Oncology
Authors: McMasters Kelly M. 
Published: May 2019

AbstractThe Society of Surgical Oncology (SSO) and its official journal, Annals of Surgical Oncology, have had a very important and successful partnership with the Japanese Society of Gastroenterological Surgery (JSGS). This partnership has advanced our missions of promoting high‐quality surgical science focused on improving patient outcomes.
A novel biallelic loss‐of‐function mutation in TMCO1 gene confirming and expanding the phenotype spectrum of cerebro‐facio‐thoracic dysplasia
Authors: Sharkia Rajech , Zalan Abdelnaser , Jabareen‐Masri Azhar , Hengel Holger , Schöls Ludger , Kessel Amit , Azem Abdussalam , Mahajnah Muhammad 
Published: May 2019

AbstractThe main clinical features of cerebro‐facio‐thoracic dysplasia (CFTD) syndrome, which were described over four decades ago, include facial dysmorphism, multiple malformations of the vertebrae and ribs, and intellectual disability. Recently, a TMCO1 gene mutation was shown to be responsible for an autosomal recessive CFTD syndrome characterized by craniofacial dysmorphism, skeletal anomalies, and intellectual disability. In the current report, we describe two members of a consanguineous family from an Arab community in Israel who were clinically diagnosed as suffering from craniofacial dysmorphism, skeletal anomalies, intellectual disability, and epilepsy. Both affected siblings had behavioral difficulties such as anxiety and emotional instability with impulsive behaviors. Whole‐exome sequencing revealed a homozygous stop‐gain mutation NM_019026.4: c.616C > T; p.(Arg206*) in exon 6 of the TMCO1 gene. Bioinformatics analysis suggested a structural model for the TMCO1 protein and its homologues. The clinical features of our patients were compared with those of the only other five studies available in the literature. We conclude that this mutation in the TMCO1 gene is responsible for the various clinical manifestations of CFTD syndrome exhibited by the patients studied that expand the phenotypic spectrum of the disease to include epilepsy as a characteristic feature of this syndrome.
Biallelic variant in AGTPBP1 causes infantile lower motor neuron degeneration and cerebellar atrophy
Authors: Karakaya Mert , Paketci Cem , Altmueller Janine , Thiele Holger , Hoelker Irmgard , Yis Uluc , Wirth Brunhilde 
Published: May 2019

AbstractInfantile hereditary lower motor neuron disorders beyond 5q–spinal muscular atrophy (5q‐SMA) are usually caused by mutations other than deletions or mutations in SMN1. In addition to motor neuron degeneration, further neurologic or multisystemic pathologies in non‐5q‐SMAs are not seldom. Some of the non‐5q‐SMA phenotypes, such as pontocerebellar hypoplasia (PCH1), have been classified later as a different disease group due to distinctive primary pathologies. Likewise, a novel phenotype, childhood‐onset neurodegeneration with cerebellar atrophy (CONDCA) has been described recently in individuals with lower motor neuron disorder and cerebellar atrophy due to biallelic loss‐of‐function variants in AGTPBP1 that encodes cytosolic carboxypeptidase 1 (CCP1). Here we present two individuals with CONDCA in whom a biallelic missense AGTPBP1 variant (NM_001330701.1:c.2396G>T, p.Arg799Leu) was identified by whole exome sequencing. Affected individuals in this report correspond to the severe infantile spectrum of the disease and underline the severe pathogenic effect of this missense variant. This report is the second in the literature that delineates the pathogenic effects of biallelic AGTPBP1 variants presenting the recently described CONDCA disease.
Tetralithio Metalla‐aromatics with Two Independent Perpendicular Dilithio Aromatic Rings Spiro‐fused by One Manganese Atom
Authors: Zhang Yongliang , Wei Junnian , Zhu Miaomiao , Chi Yue , Zhang Wen‐Xiong , Ye Shengfa , Xi Zhenfeng 
Published: May 2019

AbstractHerein, we present the realization of a class of unprecedented aromatic structures 2: metalla‐aromatics with two independent and perpendicular aromatic rings spiro‐fused by a transition‐metal spiro atom, of which their corresponding organic analogues are impossible. Tetralithio spiro manganacycles 2 are readily synthesized from 1,4‐dilithio‐1,3‐butadienes 1 and MnCl2 in the presence of lithium. The aromaticity of 2 is supported by experimental measurements (X‐ray structural analysis, NMR) and theoretical analyses (NICS, ACID, MOs). The spiro atom Mn in 2 uses its 3dxz and 3dxy orbitals to form the two perpendicular manganacycles, which are two independent 6π aromatic systems. Theoretical analyses reveal that the Li cations play an indispensable role in governing their geometric and electronic structures and hence their aromaticity. Therefore, this work contributes not only to enrich the concept of aromaticity, but also to deepen the understanding of the fundamental chemical bonding.
C−H and C−F Bond Activation Reactions of Fluorinated Propenes at Rhodium: Distinctive Reactivity of the Refrigerant HFO‐1234yf
Authors: Talavera Maria , von Hahmann Cortney N. , Müller Robert , Ahrens Mike , Kaupp Martin , Braun Thomas 
Published: May 2019

AbstractThe reaction of [Rh(H)(PEt3)3] (1) with the refrigerant HFO‐1234yf (2,3,3,3‐tetrafluoropropene) affords an efficient route to obtain [Rh(F)(PEt3)3] (3) by C−F bond activation. Catalytic hydrodefluorinations were achieved in the presence of the silane HSiPh3. In the presence of a fluorosilane, 3 provides a C−H bond activation followed by a 1,2‐fluorine shift to produce [Rh{(E)‐C(CF3)=CHF}(PEt3)3] (4). Similar rearrangements of HFO‐1234yf were observed at [Rh(E)(PEt3)3] [E=Bpin (6), C7D7 (8), Me (9)]. The ability to favor C−H bond activation using 3 and fluorosilane is also demonstrated with 3,3,3‐trifluoropropene. Studies are supported by DFT calculations.
Effect of surface area of nanosilica particles on the cure kinetics parameters of an epoxy resin system
Authors: Nikzamir Mahdieh , Mortezaei Mehrzad , Jahani Mehran 
Published: May 2019

ABSTRACTKnowing of thermoset curing kinetics is essential for process development, quality control, and achieving desirable products. Hence, in this article, cure kinetics of an EPON 828 epoxy resin/dicyandiamide curing agent/diuron accelerator system is investigated. This resin system is usually used for the production of epoxy/glass fiber prepregs used in wind turbine blades. For this, differential scanning calorimetry analysis is used and the effect of temperature, weight percentage, and size of nanosilica is studied by conducting isothermal tests at several temperatures for samples with and without nanoparticles. An autocatalytic curing model is applied to describe the cure kinetic of system and then the variations in model parameters calculated by curve fitting using the MATLAB software. The results show that the increase in temperature, weight percentage of nanosilica from 0 to 6%, and surface area of nanosilica particles lead to the increase in curing rate, whereas the increase in the percentage and surface area of nanosilica particles significantly decreases total heat of reaction. At the end, the relation between each of model parameters and the total surface area of nanosilica particles, calculated by mathematical equations, is obtained. The allowable maximum surface area of nanosilica used in the mathematical equations is 12 m2 g−1. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47958.
Gel hybrid copolymer of organic palygorskite and methyl methacrylate electrolyte coated onto Celgard 2325 applied in lithium ion batteries
Authors: Tian Lanlan , Xiong Lian , Huang Chao , Wang Mengkun , Zhang Hairong , Chen Xinde 
Published: May 2019

ABSTRACTSeparator is a critical component in the rechargeable lithium‐ion battery. The continuous improvement in the performance of the separator is usually focused on reducing its thermal shrinkage and improving ionic conductivity. A new composite separator poly(organic Pal‐co‐methyl methacrylate) [p(OPal‐MMA)@CPM] was developed by coating the hybrid polymer [p(OPal‐MMA)] of organic palygorskite and MMA onto both sides of a Celgard 2325 [polypropylene (PP)/polyethylene /PP, CPM] in this research. The ionic conductivity and liquid electrolyte uptake of the p(OPal‐MMA)@CPM were dramatically improved compared to CPM. The thermal shrinkage percentage of the composite separators was significant decreased compared to the pure CPM. The Li+ transference number of Li/p(OPal‐MMA)@CPM/Li cell (0.893) was higher than that of Li/CPM/Li cell (0.483). Lithium iron phosphate/p(OPal‐MMA)@CPM/Li cell showed high capacity on charge–discharge cycles compared with poly(MMA) and CPM. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47970.
Rheology and sheet extrusion of Novatein thermoplastic protein/polybutylene adipate‐co‐terephthalate blends
Authors: Verbeek Casparus J.R. , Smith Matthew J. , Cozens Wade C. 
Published: May 2019

ABSTRACTNovatein is a thermoplastic polymer made from blood meal proteins, but it has rheological properties very different from commodity thermoplastics. Capillary rheometry revealed an apparent time dependent shear viscosity for Novatein, evident from a decreasing pressure drop over time, measured at constant shear rate. However, blending with polybutylene adipate‐co‐terephthalate (PBAT) reduced the time dependence for uncompatibilized blends and virtually eliminated time dependence for compatibilized blends containing 30 wt % PBAT. Novatein's extensional viscosity is three orders of magnitude more than its shear viscosity and explained the difficulty in sheet extrusion. In contrast, 30% compatibilized blends had an extensional viscosity similar to neat PBAT and was also the only blend that could be successfully sheet extruded. Although uncompatibilized blends at the same or lower PBAT content also had a lower extensional viscosity, they could not be sheet extruded and the difference was the 30% compatibilized blends had a fine PBAT phase structure (co‐continuous in this case), which was sufficiently adhered to the Novatein phase. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47977.
Effect of polyurethane sizing agent on interface properties of carbon fiber reinforced polycarbonate composites
Authors: Zhang Weisu , Yang Changling , Yao Lili , Li Zhihao , Li Shengxia , Lu Yonggen 
Published: May 2019

ABSTRACTThis work is aimed at investigating how molecule structure of polyurethanes (PUs) as sizing agents influence the interface properties of carbon fiber (CF) reinforced polycarbonate (PC) composites. Effects of four PUs as sizing agents for CF on the interlaminar shear strength (ILSS) of CF reinforced PC composites are investigated. It is found that the three PUs except PC–PU as sizing agents on oxidized CF (OCF) made the ILSS of their reinforced PC composites increase up to 62.9 MPa by more than 24.8%. The chemical interaction between PU sizing agents and CF are attributed to high reactivity of isocyanate, but carbonate groups on PC–PU may have a chain unzipping reaction due to active groups on the surface of OCF. The chemical interaction between PU sizing agents and PC are attributed to transesterification. As a result, PUs containing isocyanate or polyester groups are ideal sizing agents for CF reinforced PC composites. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47982.
Dielectric properties and energy‐storage performance of two‐dimensional molybdenum disulfide nanosheets/polyimide composite films
Authors: Cheng Dekang , Wang Huan , Liu Bin , Wang Shan , Li Yang , Xia Yushuang , Xiong Chuanxi 
Published: May 2019

ABSTRACTFlexible dielectric materials with high electric energy density and high‐temperature resistant characteristic are of great importance for modern electronics and electrical systems. Herein, two‐dimensional molybdenum disulfide (MoS2) nanosheets were efficiently produced via liquid‐phase exfoliation and then incorporated into polyimide (PI) to prepare MoS2/PI dielectric nanocomposites. Compared to the pristine PI, MoS2/PI nanocomposite films exhibited much larger dielectric permittivity while their dielectric losses still maintained relatively low levels. On the other hand, the Weibull breakdown strength of these nanocomposite films initially increased and then decreased with the increase in the MoS2 content and gave rise to a maximum value of 395 MV m−1 at 1 vol % loading. Combination of the improved dielectric permittivity and breakdown strength makes the MoS2/PI nanocomposite film with 1 vol % MoS2 possess an elevated energy density of about 3.35 J cm−3. Moreover, good tensile and thermal properties of the nanocomposite films hold great promise for their applications in high‐temperature and harsh conditions. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019, 136, 47991.
Egocentric biases and atypical generosity in autistic individuals
Authors: Tei Shisei , Fujino Junya , Itahashi Takashi , Aoki Yuta , Ohta Haruhisa , Kubota Manabu , Hashimoto Ryu‐ichiro , Nakamura Motoaki , Kato Nobumasa , Takahashi Hidehiko 
Published: May 2019

Individuals with autism spectrum conditions (ASCs) often experience difficulty and confusion in acknowledging others' perspectives and arguably exhibit egocentricity. However, whether this egocentricity necessarily results in selfish behavior during social situations remains a matter of debate. To study this relationship, we used computerized visuospatial perspective‐taking task (VPT) and social‐discounting task (SDT), derived from cognitive psychology and behavioral economics, and examined egocentric and other‐oriented judgments in participants with ASCs (mean age 29.0 ± 4.2 years) and a group of matched typically developing (TD) controls (30.8 ± 8.5). The response time in VPT showed altered perspective‐taking in the ASCs group compared with the TD group that involved in enhanced self‐other intrusion and condition‐insensitive response. Regardless of self/other perspective judgments, responses were relatively slower and consistent in duration in the ASCs group compared with the TD group. Social discounting was attenuated rather than steep discounting in the ASCs group. Their discounting was comparatively more consistent, irrespective of the task condition (i.e., self‐other closeness‐level). In effect, ASCs group exhibited more generous decisions than the TD group in this task. Finally, those with more egocentric perspective intrusion in VPT paradoxically showed more generous behaviors in SDT in the ASCs group. Our findings suggest that having ASCs does not always exhibit selfish behavior during interpersonal communication. Reduced flexibility in distinguishing self/other perspective and shifting decision‐rules might account for this unique relationship between egocentricity and apparently generous behaviors. These results extend the recent suggestion that more careful attention should be paid to the idea of egocentricity in individuals with ASCs. Autism Res 2019. © 2019 International Society for Autism Research, Wiley Periodicals, Inc.Lay SummaryWe aimed to examine whether seeing the world from another person's point of view and being generous toward other people are related in autistic and nonautistic people. We used a visual perspective‐taking task and a social task in which individuals made decisions about how to divide a sum of money with others. Our results suggest that being autistic does not always make someone bad at seeing the world from another's viewpoint, and that autistic people may make fairer social decisions toward unfamiliar people because of lower bias.