bluuebunny/crossref_metadata_2025_split huggingface dataset:
Cyanine Photocages Enable Spatial Control of Inducible Cre‐Mediated Recombination
Authors: Gorka Alexander P. , Yamamoto Tsuyoshi , Zhu Jianjian , Schnermann Martin J. 
Published: February 2018

AbstractOptical control over protein expression could provide a means to interrogate a range of biological processes. One approach has employed caged ligands of the estrogen receptor (ER) in combination with broadly used ligand‐dependent Cre recombinase proteins. Existing approaches use UV or blue wavelengths, which hinders their application in tissue settings. Additionally, issues of payload diffusion can impede fine spatial control over the recombination process. Here, we detail the chemical optimization of a near‐infrared (NIR) light‐activated variant of the ER antagonist cyclofen. These studies resulted in modification of both the caging group and payload with lipophilic n‐butyl esters. The appendage of esters to the cyanine cage improved cellular uptake and retention. The installation of a 4‐piperidyl ester enabled high spatial resolution of the light‐initiated Cre‐mediated recombination event. These studies described chemical modifications with potential general utility for improving spatial control of intracellular caging strategies. Additionally, these efforts will enable future applications to use these molecules in complex physiological settings.
Understanding the importance of process alarms based on the analysis of deep recurrent neural networks trained for fault isolation
Authors: Dorgo Gyula , Pigler Peter , Abonyi Janos 
Published: February 2018

AbstractThe identification of process faults is a complex and challenging task due to the high amount of alarms and warnings of control systems. To extract information about the relationships between these discrete events, we utilise multitemporal sequences of alarm and warning signals as inputs of a recurrent neural network–based classifier and visualise the network by principal component analysis. The similarity of the events and their applicability in fault isolation can be evaluated based on the linear embedding layer of the network, which maps the input signals into a continuous‐valued vector space. The method is demonstrated in a simulated vinyl acetate production technology. The results illustrate that with the application of recurrent neural network–based sequence learning not only accurate fault classification solutions can be developed, but the visualisation of the model can give useful hints for hazard analysis.
Elucidating the Nature of the Excited State of a Heteroleptic Copper Photosensitizer by using Time‐Resolved X‐ray Absorption Spectroscopy
Authors: Moonshiram Dooshaye , Garrido‐Barros Pablo , Gimbert‐Suriñach Carolina , Picón Antonio , Liu Cunming , Zhang Xiaoyi , Karnahl Michael , Llobet Antoni 
Published: February 2018

AbstractWe report the light‐induced electronic and geometric changes taking place within a heteroleptic CuI photosensitizer, namely [(xant)Cu(Me2phenPh2)]PF6 (xant=xantphos, Me2phenPh2=bathocuproine), by time‐resolved X‐ray absorption spectroscopy in the ps–μs time regime. Time‐resolved X‐ray absorption near edge structure (XANES) and extended X‐ray absorption fine structure (EXAFS) analysis enabled the elucidation of the electronic and structural configuration of the copper center in the excited state as well as its decay dynamics in different solvent conditions with and without triethylamine acting as a sacrificial electron donor. A three‐fold decrease in the decay lifetime of the excited state is observed in the presence of triethylamine, showing the feasibility of the reductive quenching pathway in the latter case. A prominent pre‐edge feature is observed in the XANES spectrum of the excited state upon metal to charge ligand transfer transition, showing an increased hybridization of the 3d states with the ligand p orbitals in the tetrahedron around the Cu center. EXAFS and density functional theory illustrate a significant shortening of the Cu−N and an elongation of the Cu−P bonds together with a decrease in the torsional angle between the xantphos and bathocuproine ligand. This study provides mechanistic time‐resolved understanding for the development of improved heteroleptic CuI photosensitizers, which can be used for the light‐driven production of hydrogen from water.
Feasibility of Activation Energy Prediction of Gas‐Phase Reactions by Machine Learning
Authors: Choi Sunghwan , Kim Yeonjoon , Kim Jin Woo , Kim Zeehyo , Kim Woo Youn 
Published: February 2018

AbstractMachine learning based on big data has emerged as a powerful solution in various chemical problems. We investigated the feasibility of machine learning models for the prediction of activation energies of gas‐phase reactions. Six different models with three different types, including the artificial neural network, the support vector regression, and the tree boosting methods, were tested. We used the structural and thermodynamic properties of molecules and their differences as input features without resorting to specific reaction types so as to maintain the most general input form for broad applicability. The tree boosting method showed the best performance among others in terms of the coefficient of determination, mean absolute error, and root mean square error, the values of which were 0.89, 1.95, and 4.49 kcal mol−1, respectively. Computation time for the prediction of activation energies for 2541 test reactions was about one second on a single computing node without using accelerators.
Ligand‐ and Metal‐Based Reactivity of a Neutral Ruthenium Diolefin Diazadiene Complex: The Innocent, the Guilty and the Suspicious
Authors: Sinha Vivek , Pribanic Bruno , de Bruin Bas , Trincado Monica , Grützmacher Hansjörg 
Published: February 2018

AbstractInvited for the cover of this issue is the group of Bas de Bruin at the University of Amsterdam, Monica Trincado and Hansjörg Grützmacher at ETH Zürich. The image is inspired by Sergio Leone's spaghetti western “The Good, the Bad and the Ugly”, and matches the theme of the paper. Non‐innocent ligands not only give rise to intriguing electronic structures, but can also trigger unexpected ligand‐centered reactivity. The trop2dad molecule is a “pure‐blood” example. Read the full text of the article at 10.1002/chem.201705957.
Direct Integration of Red‐NIR Emissive Ceramic‐like AnM6Xi8Xa6 Metal Cluster Salts in Organic Copolymers Using Supramolecular Interactions
Authors: Robin Malo , Dumait Noée , Amela‐Cortes Maria , Roiland Claire , Harnois Maxime , Jacques Emmanuel , Folliot Hervé , Molard Yann 
Published: February 2018

AbstractHybrid nanomaterials made of inorganic nanocomponents dispersed in an organic host raise an increasing interest as low‐cost solution‐processable functional materials. However, preventing phase segregation while allowing a high inorganic doping content remains a major challenge, and usual methods require a functionalization step prior integration. Herein, we report a new approach to design such nanocomposite in which ceramic‐like metallic nanocluster compounds are embedded at 10 wt % in organic copolymers, without any functionalization. Dispersion homogeneity and stability are ensured by weak interactions occurring between the copolymer lateral chains and the nanocluster compound. Hybrids could be ink‐jet printed and casted on a blue LED. This proof‐of‐concept device emits in the red‐NIR area and generates singlet oxygen, O2 (1Δg), of particular interest for lights, display, sensors or photodynamic based therapy applications.
The minimal clinically important difference of the Richmond Agitation‐Sedation Scale in patients with cancer with agitated delirium
Authors: Hui David , Hess Kenneth , Dibaj Seyedeh S. , Arthur Joseph , Dev Rony , Dalal Shalini , Reddy Suresh , Bruera Eduardo 
Published: February 2018

BACKGROUNDThe Richmond Agitation‐Sedation Scale (RASS) is commonly used to assess psychomotor activity; however, to the authors' knowledge, its minimal clinically important difference (MCID) has not been determined to date. The objective of the current study was to identify the MCID for RASS using 2 anchor‐based approaches.METHODSThe current study was a secondary analysis of a randomized controlled trial to compare the effect of lorazepam versus placebo as an adjuvant to haloperidol for persistent agitation in patients with delirium. The primary outcome was change in RASS (10‐point numeric rating scale ranging from ‐5 [unarousable] to +4 [combative]) from baseline to 8 hours after treatment administration. The sensitivity‐specificity and within‐patient change methods were used to identify the MCID, with the anchor being patient comfort after the study intervention as perceived by caregivers and nurses.RESULTSA total of 90 patients were randomized and 58 (64%) received the study medication for restlessness/agitation (mean baseline RASS, 1.6). A total of 23 caregivers (61%) and 23 nurses (55%) perceived that the patient was more comfortable after treatment. Using the sensitivity‐specificity method, the optimal RASS reduction was ≥4 points according to both caregivers (sensitivity of 61% and specificity of 80%; area under the curve, 0.71) and nurses (sensitivity of 73% and specificity of 84%; area under the curve, 0.78). The RASS cutoff value based on the within‐patient change method was similar (‐4.2 for caregivers and ‐4.0 for nurses).CONCLUSIONSFor patients with persistent restlessness/agitation, a reduction of ≥4 points in RASS was considered to be the MCID for both nurses and caregivers. These preliminary findings may have implications for sample size calculation and the interpretation of treatment effect in future delirium trials. Cancer 2018;124:2246‐52. © 2018 American Cancer Society.
Neural oscillations in the infralimbic cortex after electrical stimulation of the amygdala. Relevance to acute stress processing
Authors: Luque‐García Aina , Teruel‐Martí Vicent , Martínez‐Bellver Sergio , Adell Albert , Cervera‐Ferri Ana , Martínez‐Ricós Joana 
Published: February 2018

AbstractThe stress system coordinates the adaptive reactions of the organism to stressors. Therefore, dysfunctions in this circuit may correlate to anxiety‐related disorders, including depression. Comprehending the dynamics of this network may lead to a better understanding of the mechanisms that underlie these diseases. The central nucleus of the amygdala (CeA) activates the hypothalamic–pituitary–adrenal axis and brainstem nodes by triggering endocrine, autonomic and behavioral stress responses. The medial prefrontal cortex plays a significant role in regulating reactions to stressors, and is specifically important for limiting fear responses. Brain oscillations reflect neural systems activity. Synchronous neuronal assemblies facilitate communication and synaptic plasticity, mechanisms that cooperatively support the temporal representation and long‐term consolidation of information. The purpose of this article was to delve into the interactions between these structures in stress contexts by evaluating changes in oscillatory activity. We particularly analyzed the local field potential in the infralimbic region of the medial prefrontal cortex (IL) in urethane‐anesthetized rats after the electrical activation of the central nucleus of the amygdala by mimicking firing rates induced by acute stress. Electrical CeA activation induced a delayed, but significant, change in the IL, with prominent slow waves accompanied by an increase in the theta and gamma activities, and spindles. The phase‐amplitude coupling of both slow waves and theta oscillations significantly increased with faster oscillations, including theta‐gamma coupling and the nesting of spindles, theta and gamma oscillations in the slow wave cycle. These results are further discussed in neural processing terms of the stress response and memory formation.
Numerical study on the hemodynamics of patient‐specific carotid bifurcation using a new mesh approach
Authors: Pinto S.I.S. , Campos J.B.L.M. , Azevedo E. , Castro C.F. , Sousa L.C. 
Published: February 2018

AbstractThe definition of a suitable mesh to simulate blood flow in the human carotid bifurcation has been investigated. In this research, a novel mesh generation method is proposed: hexahedral cells at the center of the vessel and a fine grid of tetrahedral cells near the artery wall, in order to correctly simulate the large blood velocity gradients associated with specific locations. The selected numerical examples to show the pertinence of the novel generation method are supported by carotid ultrasound image data of a patient‐specific case. Doppler systolic blood velocities measured during ultrasound examination are compared with simulated velocities using 4 different combinations of hexahedral and tetrahedral meshes and different fluid dynamic simulators. The Lin's test was applied to show the concordance of the results. Wall shear stress–based descriptors and localized normalized helicity descriptor emphasize the performance of the new method. Another feature is the reduced computation time required by the developed methodology. With the accurate combined mesh, different flow rate partitions, between the internal carotid artery and external carotid artery, were studied. The overall effect of the partitions is mainly in the blood flow patterns and in the hot‐spot modulation of atherosclerosis‐susceptible regions, rather than in their distribution along the bifurcation.
Controlling the Sulfidation Process of Iron Nanoparticles: Accessing Iron−Iron Sulfide Core‐Shell Structures
Authors: Heift Dominikus , Lacroix Lise‐Marie , Lecante Pierre , Fazzini Pier‐Francesco , Chaudret Bruno 
Published: February 2018

AbstractIron sulfide nanocomposites have been prepared through reactions of bis[bis(trimethylsilyl)amido]iron(II) or zerovalent iron nanoparticles (NPs) with hydrogen sulfide gas. The chemical composition of these materials was analyzed by TEM, XRD, WAXS and Mössbauer measurements. Decomposition of bis[bis(trimethylsilyl)amido]iron(II) under an H2S atmosphere in the presence of palmitic acid produces thin iron sulfide nanoflakes, which seemingly consist of Fe2S2 and Fe7S8. The sulfidation of 9 nm zerovalent iron NPs with H2S yields thin nano flakes exhibiting the same iron sulfide phases and residual iron. Remarkably, treatment of slightly larger iron NPs (13 nm) with H2S (or alternatively benzylthiol) yields well‐shaped iron–iron sulfide core‐shell particles. These particles exhibit a crystalline iron core and an amorphous iron sulfide shell, which likely consists of Fe2S2, Fe7S8 and Fe1−XS. Magnetic measurements on these core‐shell particles show a decrease of the total magnetization (compared to bulk iron) coming along with the sulfidation process. Owing to the partially preserved ferromagnetic character these iron–iron sulfide core‐shell particles were found to have magnetic heating properties.
Reverse Genetics for Newcastle Disease Virus as a Vaccine Vector
Authors: Kim Shin‐Hee , Samal Siba K. 
Published: February 2018

AbstractNewcastle disease virus (NDV) is an economically important pathogen in the poultry industry worldwide. Recovery of infectious NDV from cDNA using reverse genetics has made it possible to manipulate the genome of NDV. This has greatly contributed to our understanding of the molecular biology and pathogenesis of NDV. Furthermore, NDV has modular genome and accommodates insertion of a foreign gene as a transcriptional unit, thus enabling NDV as a vaccine vector against diseases of humans and animals. Avirulent NDV strains (e.g., LaSota and B1) have been commonly used as vaccine vectors. In this protocol, we have described reverse genetics of NDV to be used as a vaccine vector by exemplifying the recovery of NDV vectored avian influenza virus vaccine. Specifically, cloning and recovery of NDV expressing the hemagglutinin protein of highly pathogenic influenza virus were explained. © 2018 by John Wiley & Sons, Inc.
A proof‐of‐concept pilot randomized comparative trial of brief Internet‐based compassionate mind training and cognitive‐behavioral therapy for perinatal and intending to become pregnant women
Authors: Kelman Alex R. , Evare Benjamin S. , Barrera Alinne Z. , Muñoz Ricardo F. , Gilbert Paul 
Published: February 2018

ObjectiveDepression is a prevalent and costly mental health problem that affects women as well as their larger communities, with substantial impacts on mother and infant during childbearing years. Face‐to‐face care has not adequately addressed this global concern due to difficulties in scaling these resources. Internet interventions, which can provide psychological tools to those lacking adequate access, show promise in filling this void.MethodWe conducted a 2‐condition proof‐of‐concept pilot randomized trial comparing brief Internet‐based cognitive behavioural therapy (CBT) and brief Internet‐based compassionate mind training (CMT) for women who are currently pregnant, became pregnant within the last year, and intend to become pregnant in the future.ResultsWe found that, although CMT and CBT demonstrated near equivalence in improving affect, self‐reassurance, self‐criticism, and self‐compassion, CMT showed superiority to CBT in reducing depression and anxiety symptoms.ConclusionThese findings provide a compelling initial argument for the use of CMT as an avenue for addressing problems associated with negative affect. Implications, limitations, and future directions along this line of research will also be discussed.
Protein Production using the Baculovirus Expression System
Authors: Irons Sarah L. , Chambers Adam C. , Lissina Olga , King Linda A. , Possee Robert D. 
Published: February 2018

AbstractBaculovirus expression systems are well established as an easy and reliable way to produce high quality recombinant proteins. Baculoviruses can also be used to transduce mammalian cells, termed ‘BacMam’, with considerable potential in biomedical applications. This chapter explains the process of making a recombinant baculovirus, encompassing production of a recombinant virus by homologous recombination in insect cells, followed by amplification and titration of the virus—all steps needed before commencing gene expression and protein production. We also cover the use of small‐scale test expression to provide an initial indication of quality and protein yield. Whereas proteins expressed at high levels can be directly scaled up, more challenging proteins may require optimization of cell lines, growth conditions, or harvest times. Scale‐up and purification approaches are discussed, focusing on working with large shake cultures and use of the Wave bioreactor. © 2018 by John Wiley & Sons, Inc.
Highly Crystalline Carbon Nitride Nanosheets for Ultrahigh Photocatalytic Hydrogen Evolution
Authors: Wang Yang , Hou Xudong , Zhang Junxiang , Xu Tingting , Liu Shengjun , Liu Bo 
Published: February 2018

AbstractPhotocatalytic activity for H2 evolution of carbon nitrides (CNs) is very sensitive to synthetic procedures. CNs prepared under different conditions are featured with varied crystallinity and texture, which in turn rule over their intrinsic electronic and chemical states as well as band energy level, thus determining their photocatalytic activities towards H2 evolution. In comparison with CN obtained by polymerization of melamine in air (CN‐a), CN prepared in an outgassed and sealed tube (CN‐s) exhibits much improved photocatalytic activity towards H2 evolution, increasing from 90 to 594 μmol/g/h under visible light. Exfoliation of CN‐s into ultrathin CN nanosheets (CN‐n) further leads to an ultrahigh photocatalytic H2 evolution rate, rising to 2570 μmol/g/h, which is among the highest photocatalytic activities for CNs reported to date. Detailed characterization reveals that the superior photocatalytic performance originates from the high crystallinity, extended visible‐light absorption, efficient separation of photoexcited electron‐hole pairs, enhanced electron delocalization, as well as increased active sites in CNs. This study uncovers the positive effects over photocatalytic activity of CNs and, hence, could provide new inspiration towards CN syntheses for improved photocatalytic performance.
Determination of Mycophenolic Acid and Mycophenolic Acid Glucuronide Using Liquid Chromatography Tandem Mass Spectrometry (LC/MS/MS)
Authors: Garg Uttam , Munar Ada , Frazee Clinton 
Published: February 2018

AbstractMycophenolic acid (MPA) is an immunosuppressant that is used in renal, liver, and heart transplantation. Due to its narrow therapeutic range, monitoring of MPA levels is essential to avoid toxicity and organ rejection. Although immunoassays are available for the determination of MPA, due to their higher specificity, mass spectrometry methods are preferred. In this unit, we describe a liquid chromatography tandem mass spectrometry (LC/MS/MS) method utilizing positive ionization electrospray and multiple reaction monitoring (MRM) for the quantification of levels of MPA and its conjugate MPA glucuronide (MPAG). Blood collected in a plain, EDTA, or heparin‐containing tube is centrifuged to separate the serum or plasma. Proteins are precipitated using a solution containing zinc sulfate and acetonitrile that has been spiked with deuterated internal standards. The resulting protein‐free supernatant is injected into the LC/MS/MS system for analysis. The chromatography involves the use of a C18 column and ammonium acetate/water/formic acid and ammonium acetate/methanol/formic acid mobile phases. Quantification of MPA and MPAG levels is achieved by comparing the MRM peak area ratios of analytes and internal standards, consisting of specific precursor/product pairs, with those of calibrators at various concentrations. Calibration curves are constructed from the MRM peak area ratios of calibrators and internal standards versus concentration. © 2018 by John Wiley & Sons, Inc.
Synchronous and asynchronous operation in dual‐band VCOs
Authors: Buonomo Antonio , Lo Schiavo Alessandro 
Published: February 2018

SummaryWe present a comprehensive analysis of the asynchronous and synchronous operations of fourth‐order oscillators underlying dual‐band voltage‐controlled oscillators. We analyze the occurrence of the self‐synchronization phenomenon (internal resonance) if the ratio of normal frequencies is nearly a ratio of integers, which is 1:3 in the cubic approximation of the nonlinear oscillator characteristic. In this case, we have the simultaneous presence of 2 oscillations with a frequency ratio 1:3, which was demonstrated to be very effective in generating high‐frequency signals in mm‐wave range. The analysis is carried out by developing an analytical approach relying on the averaging principle, as it follows the van der Pol method. The averaging equations, derived simply by a quadrature, allow us to analyze easily the stationary and transient oscillations, and their stability, both in asynchronous and synchronous operations. Expressions for the amplitudes and phases were derived for a cubic nonlinearity and verified by Spice simulations.
Universal cell type identifier based on number theory
Authors: Cosma Antonio 
Published: February 2018

AbstractCell type classification and handling is a key issue for understanding biological systems. The advent of high multiplexing technologies increased the complexity of the classification process and new tools are needed to support the organization of this knowledge. I propose a classification based on both prime numbers and the fundamental theorem of arithmetic. As a not limiting example, I show the application of this method to unambiguously define any existing cell type using the CD nomenclature established by the Human Leukocyte Differentiation Antigens Workshops. This system allows for the unique identification of any possible combination of markers hence any cell population without previous knowledge and without the need to increment the system. This method can be the future basis of any database and ontology system dealing with cell types and beyond the biological field applies to the description of any entity characterized by a list of discrete qualities. © 2018 International Society for Advancement of Cytometry