bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tracing zoonotic parasite infections throughout human evolution
Authors: Ledger Marissa L. , Mitchell Piers D. 
Published: May 2019

AbstractParasites are useful pathogens to explore human–animal interactions because they have diverse life cycles that often rely on both as hosts. Moreover, some species are not host specific and are transmitted between animals and humans. Today most emerging infections are zoonoses. Here, we take a specific look at the emergence and re‐emergence of zoonotic parasites throughout hominin evolution and consider evolutionary, cultural, and ecological factors involved in this. We combine genetic studies focused on molecular phylogenetic reconstructions, most often using the ribosomal RNA gene unit and mitochondrial genes from modern parasites, archaeological evidence in the form of preserved parasite eggs and antigens in skeletal and mummified remains, and modern epidemiological data to explore parasite infections throughout hominin evolution. We point out the considerably ancient origins of some key zoonotic parasites and their long coevolutionary history with humans and discuss factors contributing to the presence of many zoonotic parasites in the past and today including dietary preferences, urbanization, waste disposal, and the population density of both humans and domesticated animals.
Novel drug‐eluting soy‐protein structures for wound healing applications
Authors: Baranes‐Zeevi Maya , Goder Daniella , Zilberman Meital 
Published: May 2019

Naturally derived materials are becoming widely used in the biomedical field. Soy protein has advantages over the various types of natural proteins employed for biomedical applications due to its low price, nonanimal origin, and relatively long storage time and stability. In the current study, novel drug‐eluting soy‐protein films for wound healing applications were developed and studied. The films were prepared using the solvent casting technique. The analgesic drug bupivacaine and two types of wide range antibiotics (gentamicin and clindamycin) were incorporated into the soy‐protein films. The effect of drug incorporation and plasticizers content on the films' mechanical properties, drug release profiles, and cell viability was studied. Drug incorporation had a softening effect of the films, lowering mechanical strength and increasing ductility. Release profiles of bupivacaine and clindamycin exhibited high burst release of 80% to 90% of encapsulated drug within 6 hours, followed by continuous release in a decreasing rate for a period of 2 to 4 days. Gentamicin release was prolonged, probably due to interaction between the gentamicin and the polymer chains. Hybrid soy‐protein/poly (Dl‐lactic‐co‐glycolic acid) (PDLGA) microspheres structure showed potential for long and sustained release of bupivacaine. Films with no drugs and films loaded with gentamicin were found to be noncytotoxic for human fibroblasts, while bupivacaine and clindamycin were found to have some effect on cell growth. In conclusion, our new drug‐loaded soy‐protein films combine good mechanical properties and biocompatibility, with desired drug release profiles, and can therefore be potentially very useful as burn and ulcer dressings.
Bipolar charge transport in organic electron donor‐acceptor systems with stable organic radicals as electron‐withdrawing moieties
Authors: Bobet Ares , Cuadrado Alba , Fajarí Lluís , Sirés Ignasi , Brillas Enric , Almajano Maria Pilar , Jankauskas Vygintas , Velasco Dolores , Juliá Luis 
Published: May 2019

AbstractTwo very stable organic radical adducts 1 and 2 formed by an electron donor‐acceptor system with bipolar charge transport behavior have been investigated. Both present the same electron donor moiety, 3,6‐bis(N‐carbazolyl)carbazole, and are distinguished by the paramagnetic electron‐withdrawing moiety, tris(2,3,5,6‐tetrachlorophenyl)methyl radical (DTM) in 1 and tris(2,4,6‐trichlorophenyl)methyl radical (TTM) in 2. They exhibit low band gaps (difference between HOMO and LUMO orbitals), 1.54 and 1.81 eV for 1 and 2, respectively, absorbing in the visible rang of the electromagnetic spectrum. Both radical adducts present suitable charge transport results with the DTM derivative 1 showing the best performance. Thus, 1 with higher structural congestion displays a well‐balanced ambipolar behavior and the highest hole and electron mobility values.
Experimental Evaluation of Undersampling Schemes for Electron Tomography of Nanoparticles
Authors: Vanrompay Hans , Béché Armand , Verbeeck Johan , Bals Sara 
Published: May 2019

AbstractOne of the emerging challenges in the field of 3D characterization of nanoparticles by electron tomography is to avoid degradation and deformation of the samples during the acquisition of a tilt series. In order to reduce the required electron dose, various undersampling approaches have been proposed. These methods include lowering the number of 2D projection images, reducing the probe current during the acquisition, and scanning a smaller number of pixels in the 2D images. A comparison is made between these approaches based on tilt series acquired for a gold nanoparticle.
Progress in Additive Manufacturing of Energetic Materials: Creating the Reactive Microstructures with High Potential of Applications
Authors: Muravyev Nikita V. , Monogarov Konstantin A. , Schaller Uwe , Fomenkov Igor V. , Pivkina Alla N. 
Published: May 2019

AbstractThe modern “energetic‐on‐a‐chip” trend envisages reducing size and cost while increasing safety and maintaining the performance of energetic articles. However, the fabrication of reactive structures at micro‐ and nanoscales remains a challenge due to the spatial limitations of traditional tools and technologies. These mature techniques, such as melt casting or slurry curing, represent the formative approach to design as distinct from the emerging additive manufacturing (3D printing). The present review discusses various methods of additive manufacturing based on their governing principles, robustness, sample throughput, feasible compositions and available geometries. For chemical composition, nanothermites are among the most promising systems due to their high ignition fidelity and energetic performance. Applications of reactive microstructures are highlighted, including initiators, thrusters, gun propellants, caseless ammunition, joining and biocidal agents. A better understanding of the combustion and detonation phenomena at the micro‐ and nanoscale along with the advancement of deposition technologies will bring further developments in this field, particularly for the design of micro/nanoelectromechanical systems (MEMS/NEMS) and propellant grains with improved performance.
Coupling dynamics and evolutionary information with structure to identify protein regulatory and functional binding sites
Authors: Mishra Sambit K. , Kandoi Gaurav , Jernigan Robert L. 
Published: May 2019

AbstractBinding sites in proteins can be either specifically functional binding sites (active sites) that bind specific substrates with high affinity or regulatory binding sites (allosteric sites), that modulate the activity of functional binding sites through effector molecules. Owing to their significance in determining protein function, the identification of protein functional and regulatory binding sites is widely acknowledged as an important biological problem. In this work, we present a novel binding site prediction method, Active and Regulatory site Prediction (AR‐Pred), which supplements protein geometry, evolutionary, and physicochemical features with information about protein dynamics to predict putative active and allosteric site residues. As the intrinsic dynamics of globular proteins plays an essential role in controlling binding events, we find it to be an important feature for the identification of protein binding sites. We train and validate our predictive models on multiple balanced training and validation sets with random forest machine learning and obtain an ensemble of discrete models for each prediction type. Our models for active site prediction yield a median area under the curve (AUC) of 91% and Matthews correlation coefficient (MCC) of 0.68, whereas the less well‐defined allosteric sites are predicted at a lower level with a median AUC of 80% and MCC of 0.48. When tested on an independent set of proteins, our models for active site prediction show comparable performance to two existing methods and gains compared to two others, while the allosteric site models show gains when tested against three existing prediction methods. AR‐Pred is available as a free downloadable package at https://github.com/sambitmishra0628/AR-PRED_source.
Structures of Hsp90α and Hsp90β bound to a purine‐scaffold inhibitor reveal an exploitable residue for drug selectivity
Authors: Huck John D. , Que Nanette L. S. , Sharma Sahil , Taldone Tony , Chiosis Gabriela , Gewirth Daniel T. 
Published: May 2019

ABSTRACTHsp90α and Hsp90β are implicated in a number of cancers and neurodegenerative disorders but the lack of selective pharmacological probes confounds efforts to identify their individual roles. Here, we analyzed the binding of an Hsp90α‐selective PU compound, PU‐11‐trans, to the two cytosolic paralogs. We determined the co‐crystal structures of Hsp90α and Hsp90β bound to PU‐11‐trans, as well as the structure of the apo Hsp90β NTD. The two inhibitor‐bound structures reveal that Ser52, a nonconserved residue in the ATP binding pocket in Hsp90α, provides additional stability to PU‐11‐trans through a water‐mediated hydrogen‐bonding network. Mutation of Ser52 to alanine, as found in Hsp90β, alters the dissociation constant of Hsp90α for PU‐11‐trans to match that of Hsp90β. Our results provide a structural explanation for the binding preference of PU inhibitors for Hsp90α and demonstrate that the single nonconserved residue in the ATP‐binding pocket may be exploited for α/β selectivity.
Reduced cadherin expression associated with resistance to Bt toxin Cry1Ac in pink bollworm
Authors: Fabrick Jeffrey A , Mathew Lolita G , LeRoy Dannialle M , Hull J Joe , Unnithan Gopalan C , Yelich Alex J , Carrière Yves , Li Xianchun , Tabashnik Bruce E 
Published: May 2019

AbstractBACKGROUNDBetter understanding of the molecular basis of resistance is needed to improve management of pest resistance to transgenic crops that produce insecticidal proteins from Bacillus thuringiensis (Bt). Here we analyzed resistance of the pink bollworm (Pectinophora gossypiella) to Bt toxin Cry1Ac, which is used widely in transgenic Bt cotton. Field‐evolved practical resistance of pink bollworm to Cry1Ac is widespread in India, but not in China or the United States. Previous work with laboratory‐ and field‐selected pink bollworm indicated that resistance to Cry1Ac is caused by changes in the amino acid sequence of a midgut cadherin protein (PgCad1) that binds Cry1Ac in susceptible larvae.RESULTSRelative to a susceptible strain, the laboratory‐selected APHIS‐R strain had 530‐fold resistance to Cry1Ac with autosomal recessive inheritance. Unlike previous results, resistance in this strain was not consistently associated with insertions or deletions in the expected amino acid sequence of PgCad1. However, this resistance was associated with 79‐ to 190‐fold reduced transcription of the PgCad1 gene and markedly lower abundance of PgCad1 protein.CONCLUSIONThe ability of pink bollworm and other major pests to evolve resistance to Bt toxins via both qualitative and quantitative changes in receptor proteins demonstrates their remarkable adaptability and presents challenges for monitoring and managing resistance to Bt crops. © 2019 Society of Chemical Industry
Design of an X̅ control chart with guaranteed joint in‐control and out‐of‐control performances when the mean and variance are estimated
Authors: Mosquera Jaime , Aparisi Francisco , Epprecht Eugenio K. 
Published: May 2019

AbstractDuring phase I analysis, the mean and variability of the process are estimated, in order to obtain the control limits for the chart. The effect of the estimation errors in the performance of the chart (phase II) has been widely studied in the literature. However, the papers have been mainly orientated to the in‐control performance of the chart. In this paper, the in‐control and out‐of‐control performances of the
control chart are considered at the same time. Therefore, the number of samples to be taken in the phase I analysis is calculated, taking into account the possible deterioration of both metrics. In addition, an adjustment in the control limit is proposed, to reduce this number of samples.
How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones
Authors: Adjieufack Abel I. , Mbah Bake Maraf , Ketcha Mbadcam Joseph , Mbouombouo Ndassa Ibrahim , Andrés Juan , Oliva Mónica , Safont Vicent S. 
Published: May 2019

AbstractIn the present work, the electron density flows involved throughout the progress of the four reaction pathways associated with the intramolecular [3 + 2] cycloaddition of cyclic nitrones Z‐1 and E‐1 are analyzed using the bonding evolution theory. The present study highlights the nonconcerted nature of the processes, which can be described as taking place in several stages. The first stage consists in the depopulation of the initial CN and CC double bonds to render the N lone pair and the corresponding CN and CC single bonds, and these electronic flows initiate the reactions. The CC and CO sigma bond formations take place later on, once the transition states have been overcome. Along the bridged pathways, the CC bond formation process precedes the OC bond formation event, although, along the fused paths, the OC bond formation process occurs first and the formation of the CC bond is the last electronic flow to take place. Finally, curly arrow representations accounting for the timing of the electron flows are obtained from the bonding evolution theory results.
External stability of Caputo fractional‐order nonlinear control systems
Authors: Wu Cong , Ren Jiaojiao 
Published: May 2019

SummaryThis paper investigates external stability of Caputo fractional‐order nonlinear control systems. Following the idea of a traditional Lyapunov function method, we point out the problems that would appear when applying it for fractional external stability. These problems are shown to be solvable by employing results on smoothness of solutions, but this method generalized for Caputo fractional‐order nonlinear control systems requires strong conditions to be imposed on vector field functions and inputs. To further explore the fractional external stability, diffusive realizations and Lyapunov‐like functions are taken into consideration. Specifically, a Caputo fractional‐order nonlinear control system with certain assumptions proves to be equivalent to its diffusive realization; a Lyapunov‐like function based on the realization exhibits properties useful to prove the external stability. As expected, this Lyapunov‐like method has weaker requirements. Finally, it is applied to the external stabilization of a Caputo fractional‐order Chua's circuits with inputs.
Gene Modification and Three-Dimensional Scaffolds as Novel Tools to Allow the Use of Postnatal Thymic Epithelial Cells for Thymus Regeneration Approaches
Authors: Bortolomai Ileana , Sandri Monica , Draghici Elena , Fontana Elena , Campodoni Elisabetta , Marcovecchio Genni Enza , Ferrua Francesca , Perani Laura , Spinelli Antonello , Canu Tamara , Catucci Marco , Di Tomaso Tiziano , Sergi Sergi Lucia , Esposito Antonio , Lombardo Angelo , Naldini Luigi , Tampieri Anna , Hollander Georg A. , Villa Anna , Bosticardo Marita 
Published: May 2019

Abstract
Defective functionality of thymic epithelial cells (TECs), due to genetic mutations or injuring causes, results in altered T-cell development, leading to immunodeficiency or autoimmunity. These defects cannot be corrected by hematopoietic stem cell transplantation (HSCT), and thymus transplantation has not yet been demonstrated to be fully curative. Here, we provide proof of principle of a novel approach toward thymic regeneration, involving the generation of thymic organoids obtained by seeding gene-modified postnatal murine TECs into three-dimensional (3D) collagen type I scaffolds mimicking the thymic ultrastructure. To this end, freshly isolated TECs were transduced with a lentiviral vector system, allowing for doxycycline-induced Oct4 expression. Transient Oct4 expression promoted TECs expansion without drastically changing the cell lineage identity of adult TECs, which retain the expression of important molecules for thymus functionality such as Foxn1, Dll4, Dll1, and AIRE. Oct4-expressing TECs (iOCT4 TEC) were able to grow into 3D collagen type I scaffolds both in vitro and in vivo, demonstrating that the collagen structure reproduced a 3D environment similar to the thymic extracellular matrix, perfectly recognized by TECs. In vivo results showed that thymic organoids transplanted subcutaneously in athymic nude mice were vascularized but failed to support thymopoiesis because of their limited in vivo persistence. These findings provide evidence that gene modification, in combination with the usage of 3D biomimetic scaffolds, may represent a novel approach allowing the use of postnatal TECs for thymic regeneration. Stem Cells Translational Medicine 2019;8:1107–1122
The influence of dielectric layer on the thermal boundary resistance of GaN‐on‐diamond substrate
Authors: Jia Xin , Wei Jun‐jun , Kong Yuechan , Li Cheng‐ming , Liu Jinlong , Chen Liangxian , Sun Fangyuan , Wang Xinwei 
Published: May 2019

The cooling behavior of GaN‐on‐diamond substrate can be enhanced by reducing the thermal boundary resistance (TBR), which is mainly determined by the nature of interlayer. Although SiN film is considered as the primary candidate of dielectric layer, it is still needed to be optimized. In order to facilitate the understanding of the influence of dielectric layer on the TBR of GaN‐on‐Diamond substrate, aluminum nitride (AlN), and silicon nitride (SiN) film were compared systematically, both of which are 100 nm. The time‐domain thermoreflectance (TDTR) measurements, adhesion evaluation, and microstructural analysis methods were adopted to analyse these two interlayers. The results show the TBR of SiN interlayer is as low as 38.5 ± 2.4 m2K GW−1, comparing with the value of 56.4 ± 5.5 m2K GW−1 for AlN interlayer. The difference of TBR between these two interlayers is elucidated by the diamond nucleation density, and the adhesion between the diamond film and GaN substrate, both of which are affected by the surface charge and chemical groups of the dielectric layer.
Hierarchically Porous Co/CoxMy (M = P, N) as an Efficient Mott–Schottky Electrocatalyst for Oxygen Evolution in Rechargeable Zn–Air Batteries
Authors: Chen Jiangyue , Fan Chuang , Hu Xianyu , Wang Chao , Huang Zihan , Fu Gengtao , Lee Jong‐Min , Tang Yawen 
Published: May 2019

AbstractTailoring composition and morphology of electrocatalysts is of great importance in improving their catalytic performance. Herein, a salt‐templated strategy is proposed to construct novel multicomponent Co/CoxMy (M = P, N) hybrids with outstanding electrocatalytic performance for the oxygen evolution reaction (OER). The obtained Co/CoxMy hybrids present porous sheet‐like architecture consisting of many hierarchical secondary building‐units. The synthetic strategy depends on a facile and effective dissolution–recrystallization–pyrolysis process under NH3 atmosphere of the precursors, which does not involve any surfactant or long‐time hydrothermal pretreatment. That is different from the conventional methods for the synthesis of hierarchical nitrides/phosphides. Benefitting from unique composition/structure‐dependent merits, the Co/CoxMy hybrids as a typical Mott–Schottky electrocatalyst exhibit good OER performance in an alkaline medium compared with their counterparts, as evidenced by a low overpotential of 334 mV at 10 mA cm−2 and a small Tafel slope of 79.2 mV dec−1, as well as superior long‐term stability. More importantly, the Co/CoxMy+Pt/C achieves higher voltaic efficiency and several times longer cycle life than conventional RuO2+Pt/C catalysts in rechargeable Zn–air batteries. It is envisioned that the present work can provide a new avenue for the development of Mott–Schottky electrocatalysts for sustainable energy storage.
Investigating the use of duration‐based windows and estimation by analogy for COCOMO
Authors: Nguyen Vu , Huynh Thuy , Boehm Barry , Huang LiGuo , Truong Thong 
Published: May 2019

AbstractIn model‐based software estimation, using the right training data is a key contributor for making accurate predictions, which is crucial for the success of software projects. This study investigates the use of duration‐based windows and estimation by analogy to calibrate COCOMO and assess their estimation performance. We compare these approaches as well as the use of all available historical data using the COCOMO data set of 341 projects and NASA data set of 93 projects. The results show that timing information exists in the data sets affecting estimation accuracy. Given sufficient data for calibration, using recently completed projects within short durations generates more accurate estimates than retaining all historical data or using k‐nearest neighbors based on estimation by analogy. More training data spanning a long period of time may not lead to improved estimation accuracy. This study offers evidence to support the use of projects completed within recent years for training estimation models.
Comparative study of different chemistries and particle properties, high‐performance liquid chromatography stationary phases in separation of escitalopram oxalate and its impurities in different pharmaceutical dosage forms
Authors: Badulla Wafa F. S. , Can Nafiz Öncü , Atkosar Zeki , Arli Göksel , Aboul‐Enein Hassan Y. 
Published: May 2019

AbstractThe liquid chromatographic separation performance of 12 different columns was evaluated for the estimation of the escitalopram oxalate and six of its impurities in different pharmaceutical formulations. All columns exhibited a reasonable separation power. Six columns with three different chemistries and two different particle morphology (i.e. core‐shell and fully porous particle) were nominated for further evaluation. The objectives of the current study were to develop a simple method for detection of escitalopram oxalate and its impurities and to compare the separation power of the stationary phase of different chemistry and particle properties. The separation was carried out under isocratic elution by using acetonitrile/methanol/water/phosphate buffer solution (pH = 3.5, 50 mM) (25:5:20:50, v/v/v/v) mixture as mobile phase, with a flow rate of 1.2 mL min−1. The core‐shell phenyl‐hexyl column showed the best separation performance over the traditional octadecyl and pentafluorophenyl phases. The developed method was applied for detection of escitalopram oxalate and its impurities in valid and expired dosage forms.