bluuebunny/crossref_metadata_2025 huggingface dataset:
Assembly of 1T′-MoS2 based fibers for flexible energy storage
Authors: Pan Hui , Lin Jingyi , Han Xiaoyu , Li Yao , Meng Xin , Luo Ruichun , Broughton Joseph James , Imtiaz Muhammad , Chen Zhixin , Wang Dawei , Zhu Shenmin , Liu Pan , Guo Zhengxiao
Published: February 2020

The hydrothermal synthesis of well-soluble 1T′-MoS2 sheets and the assembly of 1T′-MoS2/graphene oxide fibers from liquid crystals endow excellent electrochemical properties.
A modular approach to the bisbenzylisoquinoline alkaloids tetrandrine and isotetrandrine
Authors: Schütz Ramona , Meixner Maximilian , Antes Iris , Bracher Franz
Published: February 2020

A modular short-step synthesis of the bisbenzylisoquinoline alkaloids tetrandrine and isotetrandrine was developed employingN-acyl-Pictet–Spengler reaction and Ullman diaryl ether synthesis as central steps.
Chiral 1,5-disubstituted 1,2,3-triazoles – versatile tools for foldamers and peptidomimetic applications
Authors: Said Stålsmeden Anna , Paterson Andrew J. , Szigyártó Imola Cs. , Thunberg Linda , Johansson Johan R. , Beke-Somfai Tamás , Kann Nina
Published: February 2020

Eight chiral triazoles, for use as peptidomimetic building blocks, were prepared using the ruthenium-catalyzed click (RuAAC) reaction and their conformational properties evaluated by quantum chemistry.
MicroRNA-140-5p ameliorates the high glucose-induced apoptosis and inflammation through suppressing TLR4/NF-κB signaling pathway in human renal tubular epithelial cells
Authors: Su Jie , Ren Jian , Chen Haiyan , Liu Bo
Published: February 2020

Hyperglycemia-induced renal tubular cell injury is thought to play a critical role in the pathogenesis of diabetic nephropathy (DN). However, the role of miRNAs in renal tubular cell injury remains to be fully elucidated. The aim of the present study was to investigate the role and mechanisms of miRNAs protecting against high glucose (HG)-induced apoptosis and inflammation in renal tubular cells. First, we analyzed microRNA (miRNA) expression profiles in kidney tissues from DN patients using miRNA microarray. It was observed that miRNA-140-5p (miR-140-5p) was significantly down-regulated in kidney tissues from patients with DN. An inverse correlation between miR-140-5p expression levels with serum proteinuria was observed in DN patients, suggesting miR-140-5p may be involved in the progression of DN. HG-induced injury in HK-2 cells was used to explore the potential role of miR-140-5p in DN. We found that miR-140-5p overexpression improved HG-induced cell injury, as evidenced by the enhancement of cell viability, and inhibition of the activity of caspase-3 and reactive oxygen species (ROS) generation. It was also observed that up-regulation of miR-140-5p suppressed HG induced the expressions of pro-inflammatory cytokines, such as tumor necrosis factor-α (TNF-α), interleukin (IL)-1β and IL-6 in HK-2 cells. In addition, TLR4, one of the upstream molecules of NF-κB signaling pathway, was found to be a direct target of miR-140-5p in the HK-2. Moreover, the HG-induced activation of NF-κB signaling pathway was inhibited by miR-140-5p overexpression. These results indicated that miR-140-5p protected HK-2 cells against HG-induced injury through blocking the TLR4/NF-κB pathway, and miR-140-5p may be considered as a potential prognostic biomarker and therapeutic target in the treatment of DN.
Hochintensives Krafttraining bei koronarer Herzkrankheit – Risiko oder Nutzen?
Authors: Schwan Uwe
Published: February 2020

Muskelaufbautraining gehört heute zum integralen Bestandteil der kardiologischen Sporttherapie in stationären und ambulanten Rehabilitation. Krafttraining ist unter der Berücksichtigung der Belastungsnormative risikolos und gut steuerbar. Die hämodynamischen Reaktionen sind gut kontrollierbar und aufgrund der kurzen Belastungsphasen unproblematischer als bei Ausdauerbelastungen. Auch ein hochdosiertes Krafttraining an Sequenztrainingsgeräten ist mit Einschluss eines Maximalkrafttests möglich. Individuelle Kontraindikationen ergeben sich aus Begleiterkrankungen und Beschwerden nach kardiochirurgischen Eingriffen. Der Beitrag stellt wichtige Aspekte des Krafttrainings für die tägliche therapeutische Praxis dar.
Drinking and Obesity: Alcoholic Liver Disease/Nonalcoholic Fatty Liver Disease Interactions
Authors: Åberg Fredrik , Färkkilä Martti
Published: February 2020

Alcohol and obesity are the main risk factors for alcoholic liver disease and nonalcoholic fatty liver disease (NAFLD), respectively, and they frequently coexist. There are considerable synergistic interaction effects between hazardous alcohol use and obesity-associated metabolic abnormalities in the development and progression of fatty liver disease. Intermittent binge-drinking has been shown to promote steatohepatitis from obesity-related steatosis, and binge-drinking is associated with progression to cirrhosis even when average alcohol intake is within the currently used criteria for a NAFLD diagnosis. Recent longitudinal studies in NAFLD have shown that light-to-moderate alcohol use is associated with fibrosis progression and incident clinical liver disease, suggesting that there is no liver-safe limit of alcohol intake in the presence of NAFLD; a J-shaped association between alcohol and all-cause mortality remains controversial. The interaction effects between alcohol and obesity make the present strict dichotomization of liver disease into alcoholic and NAFLD inappropriate, and require attention in future research, public health policy, individual counseling, and risk stratification.
Influence of oxygen-rich and zinc-rich conditions on donor and acceptor states and conductivity mechanism of ZnO films grown by ALD—Experimental studies
Authors: Przezdziecka E. , Guziewicz E. , Jarosz D. , Snigurenko D. , Sulich A. , Sybilski P. , Jakiela R. , Paszkowicz W.
Published: February 2020

Understanding the origin of the strong difference of electrical parameters between as grown and annealed undoped ZnO films prepared at a temperature range of 100–200 °C by thermal atomic layer deposition is essential for their future applications. In this paper, we show that the conductivity drop by up to 4 orders of magnitude as effect of post-growth annealing is accompanied by multiple simultaneous effects like a two orders of magnitude decrease of hydrogen impurity content, a strong width reduction of the luminescence peaks, and an increase of crystallite sizes influencing the carrier scattering. We show that a level of structural and optical improvement as well as the final electrical parameters of annealed films strongly depend on the previously employed growth temperature, which is related to transition from oxygen- to zinc-rich conditions influencing a type and concentration of native point defects. The growth temperature does not only influence the bandgap energy but also the binding energies of existing donors and the relative ratio between the number of donors and acceptors; hence, it determines the final electrical characteristics of the films. This means that electrical properties of undoped ZnO-atomic layer deposition films can be tuned by native defects engineering.
Bond length fluctuation in perovskite chromate SrCrO3
Authors: Ding Yifan , Cao Lipeng , Wang Weipeng , Jing Boyu , Shen Xi , Yao Yuan , Xu Lifang , Li Junjie , Jin Changqing , Yu Richeng
Published: February 2020

Perovskite chromate SrCrO3 containing Cr4+ ions shows anomalous electronic states and physical properties, which are believed to be related to the bonding instability, but this has not been confirmed directly in experiments up to now. In order to address this issue, the crystal structure and electronic structure of SrCrO3 are investigated by using transmission electron microscopy and first-principles calculations. The results demonstrate that there is no fourfold rotational symmetry in the selected area electron diffraction patterns along the three main zone axes of SrCrO3, which is inconsistent with an expected cubic structure. Moreover, the orientation-dependent electron energy-loss spectra demonstrate a clear correlation between the dissimilar spectra and the anisotropic effects derived from the crystal structure, and first-principles calculations support the experimental results. All this strongly supports the bonding instability of ambient pressure and temperature phase of SrCrO3 and highlights the important influence of bonding fluctuation on its electronic structure and transport properties. The influence of the core-hole effect and Hubbard potential on the theoretical spectra is further investigated.
Electric field-induced strain in Sr(Hf0.5Zr0.5)O3-modified Bi0.5(Na0.8K0.2)0.5TiO3 piezoelectric ceramics
Authors: Gupta Sanu K. , McQuade Ryan , Gibbons Brady , Mardilovich Peter , Cann David P.
Published: February 2020

Lead-free Sr(Hf0.5Zr0.5)O3-modified Bi0.5(Na0.8K0.2)0.5TiO3 (SHZ-BNKT) ceramics were synthesized using a conventional solid-state, mixed-oxide method. In complex solid solutions such as BNKT, the role of a ternary additive is important because it can break up the long-range dipole order, which destabilizes the ferroelectric phase leading to relaxor behavior. In this system, as verified by x-ray diffraction, SHZ was incorporated into the BNKT perovskite lattice throughout the studied compositional range. The coexistence of tetragonal and rhombohedral phase was observed for x = 0.00 and with the addition of SHZ, a transition to pseudocubic symmetry was observed, which is indicative of the onset of relaxor behavior. To characterize the relaxor properties of the material, the polarization–electric field hysteresis, dielectric, and electric-field-induced strain behaviors were studied as a function of composition. The temperature-dependent dielectric spectra showed frequency dependence for all the SHZ-modified BNKT ceramics, which is a typical characteristic of relaxor ferroelectrics. Furthermore, constriction in polarization loops and an absence of negative strain in the bipolar strain measurement for SHZ-modified BNKT compositions confirms that the addition of SHZ significantly disrupts the ferroelectric order. The addition of 2 mol. % SHZ in BNKT markedly enhanced the electric field-induced strain from 0.10% (for pure BNKT) to 0.33% (for 2% SHZ-BNKT). The corresponding normalized strain coefficient (d33∗=Smax/Emax) increased from 196 pm/V to 663 pm/V at a moderate electric field of 50 kV/cm. These results indicate that BNKT–SHZ ceramics can be designed for an improved strain response via a cation substitution-induced relaxor state for electromechanical actuator applications.
Probing exciton/exciton interactions with entangled photons: Theory
Authors: Bittner Eric R. , Li Hao , Piryatinski Andrei , Srimath Kandada Ajay Ram , Silva Carlos
Published: February 2020

Quantum entangled photons provide a sensitive probe of many-body interactions and offer a unique experimental portal for quantifying many-body correlations in a material system. In this paper, we present a theoretical demonstration of how photon–photon entanglement can be generated via interactions between coupled qubits. Here, we develop a model for the scattering of an entangled pair of photons from a molecular dimer. We develop a diagrammatic theory for the scattering matrix and show that one can correlate the von Neumann entropy of the outgoing bi-photon wave function with exciton exchange and repulsion interactions. We conclude by discussing possible experimental scenarios for realizing these ideas.
Excited state charge distribution and bond expansion of ferrous complexes observed with femtosecond valence-to-core x-ray emission spectroscopy
Authors: Ledbetter Kathryn , Reinhard Marco E. , Kunnus Kristjan , Gallo Alessandro , Britz Alexander , Biasin Elisa , Glownia James M. , Nelson Silke , Van Driel Tim B. , Weninger Clemens , Zederkof Diana B. , Haldrup Kristoffer , Cordones Amy A. , Gaffney Kelly J. , Sokaras Dimosthenis , Alonso-Mori Roberto
Published: February 2020

Valence-to-core x-ray emission spectroscopy (VtC XES) combines the sample flexibility and element specificity of hard x-rays with the chemical environment sensitivity of valence spectroscopy. We extend this technique to study geometric and electronic structural changes induced by photoexcitation in the femtosecond time domain via laser-pump, x-ray probe experiments using an x-ray free electron laser. The results of time-resolved VtC XES on a series of ferrous complexes [Fe(CN)2n(2, 2′-bipyridine)3−n]−2n+2, n = 1, 2, 3, are presented. Comparisons of spectra obtained from ground state density functional theory calculations reveal signatures of excited state bond length and oxidation state changes. An oxidation state change associated with a metal-to-ligand charge transfer state with a lifetime of less than 100 fs is observed, as well as bond length changes associated with metal-centered excited states with lifetimes of 13 ps and 250 ps.
Fluctuating Brownian stresslets and the intrinsic viscosity of colloidal suspensions
Authors: Palanisamy Duraivelan , den Otter Wouter K.
Published: February 2020

The interplay between Brownian colloidal particles and their suspending fluid is well understood since Einstein’s seminal work of 1905: the fluid consists of atoms whose thermal motion gives rise to the Brownian motion of the colloids, while the colloids increase the viscosity of the suspension under shear. An alternative route to the viscosity, by exploring the thermal stress fluctuations in a quiescent fluid in the Green–Kubo formalism, however, reveals a marked inconsistency with the viscosity under shear. We show that an additional stress term, accounting for Brownian fluctuating stresslets and coupled to the Brownian forces by a generalized fluctuation-dissipation theorem, is required for the description of the stress and viscosity of a colloidal suspension. Whereas previous applications of the Green–Kubo method to colloidal systems were limited to the deterministic “thermodynamic” part of the stress, using other means to determine the remainder of the viscosity, the whole viscosity is now within the reach of equilibrium studies.
Direct determination of optimal pair-natural orbitals in a real-space representation: The second-order Moller–Plesset energy
Authors: Kottmann Jakob S. , Bischoff Florian A. , Valeev Edward F.
Published: February 2020

An efficient representation of molecular correlated wave functions is proposed, which features regularization of the Coulomb electron–electron singularities via the F12-style explicit correlation and a pair-natural orbital factorization of the correlation components of the wave function expressed in the real space. The pair-natural orbitals are expressed in an adaptive multiresolution basis and computed directly by iterative variational optimization. The approach is demonstrated by computing the second-order Moller–Plesset energies of small- and medium-sized molecules. The resulting MRA-PNO-MP2-F12 method allows for the first time to compute correlated wave functions in a real-space representation for systems with dozens of atoms (as demonstrated here by computations on alkanes as large as C10H22), with precision exceeding what is achievable with the conventional explicitly correlated MP2 approaches based on the atomic orbital representations.
Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory
Authors: Metcalf Derek P. , Koutsoukas Alexios , Spronk Steven A. , Claus Brian L. , Loughney Deborah A. , Johnson Stephen R. , Cheney Daniel L. , Sherrill C. David
Published: February 2020

Accurate prediction of intermolecular interaction energies is a fundamental challenge in electronic structure theory due to their subtle character and small magnitudes relative to total molecular energies. Symmetry adapted perturbation theory (SAPT) provides rigorous quantum mechanical means for computing such quantities directly and accurately, but for a computational cost of at least O(N5), where N is the number of atoms. Here, we report machine learned models of SAPT components with a computational cost that scales asymptotically linearly, O(N). We use modified multi-target Behler–Parrinello neural networks and specialized intermolecular symmetry functions to address the idiosyncrasies of the intermolecular problem, achieving 1.2 kcal mol−1 mean absolute errors on a test set of hydrogen bound complexes including structural data extracted from the Cambridge Structural Database and Protein Data Bank, spanning an interaction energy range of 20 kcal mol−1. Additionally, we recover accurate predictions of the physically meaningful SAPT component energies, of which dispersion and induction/polarization were the easiest to predict and electrostatics and exchange–repulsion are the most difficult.
Investigation of modified Lamé mode resonator with high coupling coefficient
Authors: Zhou Jie , Liu Jieyu , Zou Yang , Cai Yao , Zhang Yi , Xu Qinwen , Tong Xin , Tovstopyat Alexander , Guo Shishang , Sun Chengliang
Published: February 2020

This paper presents a modified Lamé-mode resonator (MLMR) with a high, effective electromechanical coupling coefficient (Keff2). With trapezoidal grooves introduced by etching the superficial piezoelectric material between interdigitated electrodes (IDTs), the MLMR can remarkably improve Keff2, eliminate spurious modes, and reduce the internal stress of piezoelectric material. The Lamé mode resonator (LMR) with four different electrode configurations is investigated by using finite element method simulation first; then, the impact of the groove's vertical (h) and horizontal (θ) size on Keff2 and spurious modes of MLMRs is theoretically analyzed and optimized. It is noted that all the modified structures can improve Keff2 except the IDT-Ground structure. This work demonstrates a simulated Keff2 as high as 10.47% in the modified IDT-Floating structure, and 10.73% in the modified IDT-IDT structure, which is the highest ever reported in S0 mode AlN LMR. The MLMR shows great prospect for fabricating broad bandwidth filters.
WIEN2k: An APW+lo program for calculating the properties of solids
Authors: Blaha Peter , Schwarz Karlheinz , Tran Fabien , Laskowski Robert , Madsen Georg K. H. , Marks Laurence D.
Published: February 2020

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn–Sham equations of density functional theory. The APW+lo method, which considers all electrons (core and valence) self-consistently in a full-potential treatment, is implemented very efficiently in WIEN2k, since various types of parallelization are available and many optimized numerical libraries can be used. Many properties can be calculated, ranging from the basic ones, such as the electronic band structure or the optimized atomic structure, to more specialized ones such as the nuclear magnetic resonance shielding tensor or the electric polarization. After a brief presentation of the APW+lo method, we review the usage, capabilities, and features of WIEN2k (version 19) in detail. The various options, properties, and available approximations for the exchange-correlation functional, as well as the external libraries or programs that can be used with WIEN2k, are mentioned. References to relevant applications and some examples are also given.
Experimental determination of the temperature-dependent Van Hove function in a Zr80Pt20 liquid
Authors: Ashcraft R. , Wang Z. , Abernathy D. L. , Quirinale D. G. , Egami T. , Kelton K. F.
Published: February 2020

Even though the viscosity is one of the most fundamental properties of liquids, the connection with the atomic structure of the liquid has proven elusive. By combining inelastic neutron scattering with the electrostatic levitation technique, the time-dependent pair-distribution function (i.e., the Van Hove function) has been determined for liquid Zr80Pt20. We show that the decay time of the first peak of the Van Hove function is directly related to the Maxwell relaxation time of the liquid, which is proportional to the shear viscosity. This result demonstrates that the local dynamics for increasing or decreasing the coordination number of local clusters by one determines the viscosity at high temperature, supporting earlier predictions from molecular dynamics simulations.
A taxonomic analysis of Jania (Corallinaceae, Rhodophyta) in south-eastern Australia
Authors: Harvey A. S. , Woelkerling W. J. , de Reviers B.
Published: February 2020

The genus Jania J.V.Lamour. (Corallinaceae, Corallinophycidae, Rhodophyta) is represented by five species (one with two varieties) in south-eastern Australia. Descriptions and detailed morphoanatomical accounts of these taxa are provided, along with keys, information on distribution, nomenclature and habitat, and brief biogeographic comparisons within Australia. Relevant type material is illustrated in detail. A list of 79 morphoanatomical characters and character states used by previous authors (since 1928) to delimit or identify species of Jania was compiled. Of these, nine were useful for delimiting species occurring in south-eastern Australia. Most can be delimited using a single diagnostic character, but Jania pedunculata J.V.Lamour. is highly variable and is distinguished from J. crassa J.V.Lamour. by using several overlapping characters. Twelve additional names have been recorded for south-eastern Australia. The types of seven of these were examined during the present study or in recent publications. Types of five entities could not be examined, because type material had not been designated or was not available for examination or the name was not validly published. Information on misidentified specimens, heterotypic synonyms, rejected names and unverified records for the region is also provided.
Religion, Spirituality, and Health: New Considerations for Epidemiology
Authors: Ransome Yusuf
Published: February 2020

Religion and spirituality are important social determinants that drive public health practice. The field of epidemiology has played a vital role in answering long-standing questions about whether religion is causally associated with health and mortality. As epidemiologists spark new conversations (e.g., see Kawachi (Am J Epidemiol. (https://doi.org/10.1093/aje/kwz204)) and Chen and VanderWeele (Am J Epidemiol. 2018;187(11):2355–2364)) about methods (e.g., outcomes-wide analysis) used to establish causal inference between religion and health, epidemiologists need to engage with other aspects of the issue, such as emerging trends and historical predictors. Epidemiologists will need to address 2 key aspects. The first is changing patterns in religious and spiritual identification. Specifically, how do traditional mechanisms (e.g., social support) hold up as explanations for religion-health associations now that more people identify as spiritual but not religious and more people are not attending religious services in physical buildings? The second is incorporation of place into causal inference designs. Specifically, how do we establish causal inference for associations between area-level constructs of the religious environment (e.g., denomination-specific church membership/adherence rates) and individual- and population-level health outcomes?
Pollen biodiversity – why are pollen grains different despite having the same function? A review
Authors: Pacini Ettore , Franchi Gian Gabriele
Published: February 2020

The main morphological, cytological and physiological characters of ripe pollen are described, compared, analysed and discussed individually, in multiple combinations and in respect to the female counterpart and the biotic and abiotic components of the environment. This is to try to understand the reasons why pollen grains have the same reproductive function, but at dispersal are morphologically and physiologically different in many respects. The considered characters are: one or more types of grain per species; shape and size; number of cells; types of pollen dispersal unit; sporoderm stratification, furrows, colpori and other kinds of apertures; pollen presentation and array; water content percentage; and mature pollen reserves and osmotics. Some of the pollen features are correlated between themselves, some with the female counterpart or male and female competition, and others with the different components of the environment where the species lives, when it flowers and when pollen presentation occurs.
Network localization of clinical, cognitive, and neuropsychiatric symptoms in Alzheimer’s disease
Authors: Tetreault Aaron M , Phan Tony , Orlando Dana , Lyu Ilwoo , Kang Hakmook , Landman Bennett , Darby R Ryan ,   on behalf of Alzheimer’s Disease Neuroimaging Initiative
Published: February 2020

There is both clinical and neuroanatomical variability at the single-subject level in Alzheimer’s disease, complicating our understanding of brain-behaviour relationships and making it challenging to develop neuroimaging biomarkers to track disease severity, progression, and response to treatment. Prior work has shown that both group-level atrophy in clinical dementia syndromes and complex neurological symptoms in patients with focal brain lesions localize to brain networks. Here, we use a new technique termed ‘atrophy network mapping’ to test the hypothesis that single-subject atrophy maps in patients with a clinical diagnosis of Alzheimer’s disease will also localize to syndrome-specific and symptom-specific brain networks. First, we defined single-subject atrophy maps by comparing cortical thickness in each Alzheimer’s disease patient versus a group of age-matched, cognitively normal subjects across two independent datasets (total Alzheimer’s disease patients = 330). No more than 42% of Alzheimer’s disease patients had atrophy at any given location across these datasets. Next, we determined the network of brain regions functionally connected to each Alzheimer’s disease patient’s location of atrophy using seed-based functional connectivity in a large (n = 1000) normative connectome. Despite the heterogeneity of atrophied regions at the single-subject level, we found that 100% of patients with a clinical diagnosis of Alzheimer’s disease had atrophy functionally connected to the same brain regions in the mesial temporal lobe, precuneus cortex, and angular gyrus. Results were specific versus control subjects and replicated across two independent datasets. Finally, we used atrophy network mapping to define symptom-specific networks for impaired memory and delusions, finding that our results matched symptom networks derived from patients with focal brain lesions. Our study supports atrophy network mapping as a method to localize clinical, cognitive, and neuropsychiatric symptoms to brain networks, providing insight into brain-behaviour relationships in patients with dementia.
Multiple Brain Networks Mediating Stimulus–Pain Relationships in Humans
Authors: Geuter Stephan , Reynolds Losin Elizabeth A , Roy Mathieu , Atlas Lauren Y , Schmidt Liane , Krishnan Anjali , Koban Leonie , Wager Tor D , Lindquist Martin A
Published: February 2020

The brain transforms nociceptive input into a complex pain experience comprised of sensory, affective, motivational, and cognitive components. However, it is still unclear how pain arises from nociceptive input and which brain networks coordinate to generate pain experiences. We introduce a new high-dimensional mediation analysis technique to estimate distributed, network-level patterns that formally mediate the relationship between stimulus intensity and pain. We applied the model to a large-scale analysis of functional magnetic resonance imaging data (N = 284), focusing on brain mediators of the relationship between noxious stimulus intensity and trial-to-trial variation in pain reports. We identify mediators in both traditional nociceptive pathways and in prefrontal, midbrain, striatal, and default-mode regions unrelated to nociception in standard analyses. The whole-brain mediators are specific for pain versus aversive sounds and are organized into five functional networks. Brain mediators predicted pain ratings better than previous brain measures, including the neurologic pain signature (Wager et al. 2013). Our results provide a broader view of the networks underlying pain experience, as well as novel brain targets for interventions.
Validation of the Simplified Magnetic Resonance Index of Activity [sMARIA] Without Gadolinium-enhanced Sequences for Crohn’s Disease
Authors: Capozzi Nunzia , Ordás Ingrid , Fernandez-Clotet Agnès , Castro-Poceiro Jesús , Rodríguez Sonia , Alfaro Ignacio , Sapena Víctor , Masamunt Maria Carme , Ricart Elena , Panés Julian , Rimola Jordi
Published: February 2020

Background

Gadolinium-enhanced sequences are not included in the simplified Magnetic Resonance Index of Activity [sMARIA], but in the derivation of this index readers had access to these sequences. The current study aimed to validate the sMARIA without gadolinium-enhanced sequences for assessing disease activity, severity, and response to treatment in patients with Crohn’s disease.

Methods

We prospectively included patients with active Crohn’s disease and at least one segment with severe inflammation [ulcers] at ileocolonoscopy, who required treatment with biologic drugs. Patients were evaluated by both magnetic resonance enterography [MRE] and ileocolonoscopy at baseline and 46 weeks after initiation of medical treatment. We compared the quantification of disease activity and response to treatment with sMARIA versus with ileocolonoscopy Crohn’s Disease Index of Severity [CDEIS], considered the gold standard.

Results

Data from both MRE and ileocolonoscopy 46 weeks after treatment initiation were available for 39 of the 50 patients. As in the derivation study, the optimal cutoffs were sMARIA ≥1 for predicting active disease (area under the curve [AUC] 0.92) and sMARIA ≥2 for predicting the presence of ulcers at ileocolonoscopy [AUC 0.93]. In evaluating the response to treatment, the sMARIA detected endoscopic ulcer healing at the segment level [sMARIA <2] with 89.5% sensitivity and 87.5% specificity. The sMARIA decreased significantly [p <0.001] in segments achieving endoscopic ulcer healing, but did not change [p = 0.222] in segments with persistent ulceration.

Conclusions

The sMARIA is accurate and reliable in quantifying disease activity and response to treatment in luminal Crohn’s disease, without the need for gadolinium-enhanced sequences.
Transitional Growth and Trade with Frictions: A Structural Estimation Framework
Authors: Anderson James E , Larch Mario , Yotov Yoto V
Published: February 2020

We build and estimate a structural model of transitional growth and trade in a many-country world. The gravity model of trade is combined with a capital accumulation mechanism driving transition between steady states. Trade affects growth through changes in consumer and producer prices. Simultaneously, capital accumulation affects trade directly through changes in country size and indirectly through changes in the incidence of trade costs. Theory maps to an econometric system that identifies the parameters of the model and establishes causal links between trade, capital accumulation and income. Counterfactual trade liberalisation magnifies static gains by a dynamic path multiplier of 1.8.
Multivariate stochastic dominance applied to sector-based portfolio selection
Authors: Kouaissah Noureddine , Ortobelli Lozza Sergio
Published: February 2020

In this study, we investigate whether sector-weighted portfolios based on alternative parametric assumptions are consistent with multivariate stochastic dominance (MSD) conditions for a class of non-satiable risk-averse investors. Focusing specifically on stable symmetric and Student’s t distributions, we propose and motivate an MSD rule to determine a partial order among sectors, based on a comparison between (i) location, (ii) dispersion parameters and (iii) either stability indices (for stable symmetric distributions) or degrees of freedom (for Student’s t distributions). The proposed MSD rule is applied to the US equity market to evaluate whether and how the derived stochastic dominance conditions are relevant to investors’ decisions. The empirical study confirms that the proposed MSD rule is effective and that the tail behaviour of returns is relevant to the optimization of portfolios for non-satiable investors.
Methodological features of clinical pharmacokinetic–pharmacodynamic studies of antibacterials and antifungals: a systematic review
Authors: McAleenan Alexandra , Ambrose Paul G , Bhavnani Sujata M , Drusano George L , Hope William W , Mouton Johan W , Higgins Julian P T , MacGowan Alasdair P
Published: February 2020

Background

Pharmacokinetic (PK)–pharmacodynamic (PD) indices relate measures of drug exposure to antibacterial effect. Clinical PK–PD studies aim to correlate PK–PD indices with outcomes in patients. Optimization of dosing based on pre-clinical studies means that PK–PD relationships are difficult to establish; therefore studies need to be designed and reported carefully to validate pre-clinical findings.

Objectives

To describe the methodological features of clinical antibacterial and antifungal PK–PD studies that reported the relationship between PK–PD indices and clinical or microbiological responses.

Methods

Studies published between 1980 and 2015 were identified through systematic searches. Methodological features of eligible studies were extracted.

Results

We identified 85 publications containing 97 PK–PD analyses. Most studies were small, with fewer than 100 patients. Around a quarter were performed on patients with infections due to a single specific pathogen. In approximately one-third of studies, patients received concurrent antibiotics/antifungals and in some other studies patients received other treatments that may confound the PK–PD–outcome relationship. Most studies measured antimicrobial concentrations in blood/serum and only four measured free concentrations. Most performed some form of regression, time-to-event analysis or used the Hill/Emax equation to examine the association between PK–PD index and outcome. Target values of PK–PD indices that predict outcomes were investigated in 52% of studies. Target identification was most commonly done using recursive partitioning or logistic regression.

Conclusions

Given the variability in conduct and reporting, we suggest that an agreed set of standards for the conduct and reporting of studies should be developed.
Determinants of Mammographic Breast Density by Race Among a Large Screening Population
Authors: Moore Justin Xavier , Han Yunan , Appleton Catherine , Colditz Graham , Toriola Adetunji T
Published: February 2020

BACKGROUND

Due to mixed reports from smaller studies, we examined associations of race with mammographic breast density and evaluated racial differences in the determinants of breast density.

METHODS

Participants included 37,839 women (23,166 non-Hispanic White, and 14,673 African American women) receiving screening mammograms at the Joanne Knight Breast Health Center at Washington University School of Medicine, St. Louis, Missouri from June 2010 to December 2015. Mammographic breast density was assessed using Breast Imaging Reporting and Data System (5th edition). To determine the association of race and participant characteristics with mammographic breast density, we used multivariable polytomous logistic regression models (reference group: almost entirely fatty).

RESULTS

African American women had increased odds of extremely dense (adjusted odds ratio (AOR) = 1.31, 95% CI = 1.13–1.52) and reduced odds of heterogeneously dense breasts (AOR= 0.91, 95% CI = 0.84 – 0.99) compared to non-Hispanic White women. Altogether, race, parity and age at first birth, age, current body mass index (BMI), BMI at age 18, menarche, family history of breast cancer, oral contraceptive use, alcohol, and menopausal status explained 33% of the variation in mammographic breast density. Among African American and non-Hispanic White women these factors explained nearly 28.6% and 33.6% of the variation in mammographic density, respectively. Current BMI provided the greatest explanation of breast density (26.2% overall, 22.2% in African American, and 26.2% in non-Hispanic White women).

CONCLUSIONS

The determinants of mammographic breast density were generally similar between African-American women and non-Hispanic white women. After adjustments for confounders, African Americans had higher likelihood of extremely dense breast but lower likelihood of heterogeneously dense breast. The greatest explanation of breast density was provided by BMI, regardless of race.
Photosynthesis research: a model to bridge fundamental science, translational products, and socio-economic considerations in agriculture
Authors: Kohli Ajay , Miro Berta , Balié Jean , d’A Hughes Jacqueline
Published: February 2020

Despite impressive success in molecular physiological understanding of photosynthesis, and preliminary evidence on its potential for quantum shifts in agricultural productivity, the question remains of whether increased photosynthesis, without parallel fine-tuning of the associated processes, is enough. There is a distinct lack of formal socio-economic impact studies that address the critical questions of product profiling, cost–benefit analysis, environmental trade-offs, and technological and market forces in product acceptability. When a relatively well understood process gains enough traction for translational value, its broader scientific and technical gap assessment, in conjunction with its socio-economic impact assessment for success, should be a prerequisite. The successes in the upstream basic understanding of photosynthesis should be integrated with a gap analysis for downstream translational applications to impact the farmers’ and customers’ lifestyles and livelihoods. The purpose of this review is to assess how the laboratory, the field, and the societal demands from photosynthesis could generate a transformative product. Two crucial recommendations from the analysis of the state of knowledge and potential ways forward are (i) the formulation of integrative mega-projects, which span the multistakeholder spectrum, to ensure rapid success in harnessing the transformative power of photosynthesis; and (ii) stipulating spatiotemporal, labour, and economic criteria to stage-gate deliverables.
The bZIP53–IAA4 module inhibits adventitious root development in Populus
Authors: Zhang Yan , Yang Xiaoqing , Cao Pei , Xiao Zheng’ang , Zhan Chang , Liu Meifeng , Nvsvrot Tashbek , Wang Nian
Published: February 2020

Adventitious roots (ARs) are important for some plants that depend on clonal propagation. In this study, we demonstrate that a salt-responsive gene module is involved in the negative regulation of AR development in poplar. In this module, the expression of bZIP53 is induced by salt stress and it encodes a transcription factor with transactivation activity. Overexpression or induced expression of bZIP53 in poplar lines resulted in inhibition of AR growth, while heterologous overexpression of bZIP53 in Arabidopsis resulted in a similar phenotype. Results from RNA-seq and RT-qPCR assays predicted IAA4-1 and IAA4-2 to be downstream genes that were regulated by bZIP53. Further investigation of protein–DNA interactions using yeast one-hybrid, electrophoretic mobility shift, dual luciferase reporter, and GUS co-expression assays also showed that IAA4-1/2 were the genes that were directly regulated by bZIP53. Induced-expression IAA4-1/2 transgenic poplar lines also showed inhibited AR growth. In addition, both poplar bZIP53 and IAA4-1/2 showed a response to salt stress. On the basis of these results, we conclude that the bZIP53–IAA4 module is involved in the negative regulation of AR development in poplar.
Functional QTL mapping and genomic prediction of canopy height in wheat measured using a robotic field phenotyping platform
Authors: Lyra Danilo H , Virlet Nicolas , Sadeghi-Tehran Pouria , Hassall Kirsty L , Wingen Luzie U , Orford Simon , Griffiths Simon , Hawkesford Malcolm J , Slavov Gancho T
Published: February 2020

Genetic studies increasingly rely on high-throughput phenotyping, but the resulting longitudinal data pose analytical challenges. We used canopy height data from an automated field phenotyping platform to compare several approaches to scanning for quantitative trait loci (QTLs) and performing genomic prediction in a wheat recombinant inbred line mapping population based on up to 26 sampled time points (TPs). We detected four persistent QTLs (i.e. expressed for most of the growing season), with both empirical and simulation analyses demonstrating superior statistical power of detecting such QTLs through functional mapping approaches compared with conventional individual TP analyses. In contrast, even very simple individual TP approaches (e.g. interval mapping) had superior detection power for transient QTLs (i.e. expressed during very short periods). Using spline-smoothed phenotypic data resulted in improved genomic predictive abilities (5–8% higher than individual TP prediction), while the effect of including significant QTLs in prediction models was relatively minor (<1–4% improvement). Finally, although QTL detection power and predictive ability generally increased with the number of TPs analysed, gains beyond five or 10 TPs chosen based on phenological information had little practical significance. These results will inform the development of an integrated, semi-automated analytical pipeline, which will be more broadly applicable to similar data sets in wheat and other crops.
An Applied Test of Knowledge Translation Methods Using a Mobile Health Solution
Authors: Armstrong Christina M , Ciulla Robert P , Williams Suzanne A , Micheel Logan J
Published: February 2020

Introduction

The study’s objectives were to improve providers’ knowledge of mobile health core competencies; increase providers’ knowledge and clinical use of the Virtual Hope Box (VHB) mobile app as an evidence-based treatment tool; and test elements of a structured knowledge translation paradigm.

Materials and Methods

knowledge translation best practices were integrated into a training workshop with the goal to increase provider adoption of the VHB. Providers were trained at three sites and provided feedback before the training, post-training, and at 3, 6, and 12 months following the training.

Results

Pretraining, <22% of respondents indicated that they had used the VHB in clinical practice; post-training, 89% of respondents reported their intent to use the VHB. At 3 and 6 months, 82% of evaluation respondents indicated actual use of the VHB.

Conclusions

Using a public-facing technology, this study successfully integrated knowledge translation methods within an existing provider training program. Implementation planning should be deliberate and consider a target site’s capacity for new ideas and potential adoption barriers. Lessons learned have implications for future efforts to bridge the gap between research and practice in improving the quality and impact of clinical care.
Maintaining Surgical Readiness While Deployed to Low-Volume Military Treatment Facilities: A Pilot Program for Clinical and Operational Sustainment Training in the Deployed Environment
Authors: Gurney Jennifer M , Cole Will C , Graybill John C , Shackelford Stacy A , Via Darin K
Published: February 2020

Introduction

Maintaining readiness among Army surgeons is increasingly challenging because of declining operative experience during certain deployments. Novel solutions should be considered.

Materials and Methods

A pilot program was conducted to rotate surgical teams from a military treatment facility with a low volume of combat casualty care to one with a higher volume. Pre- and postrotation surveys were conducted to measure relative operative experience, trauma experience, and perceived readiness among rotators.

Results

Operative volumes and trauma volumes were increased and that perceived readiness among rotators, especially those with the fewest previous deployments, was improved.

Conclusions

Maintaining readiness among Army surgeons is a difficult task, but a combination of increased trauma care while in garrison, as well as increased humanitarian care during deployments, may be helpful. Additionally, rotating providers from facilities caring for few combat casualties to facilities caring for more combat casualties may also be feasible, safe, and helpful.
Delivering Transcranial Direct Current Stimulation Away From Clinic: Remotely Supervised tDCS
Authors: Shaw Michael , Pilloni Giuseppina , Charvet Leigh
Published: February 2020

Introduction

To demonstrate the broad utility of the remotely supervised transcranial direct current stimulation (RS-tDCS) protocol developed to deliver at-home rehabilitation for individuals with multiple sclerosis (MS).

Methods

Stimulation delivered with the RS-tDCS protocol and paired with adaptive cognitive training was delivered to three different study groups of MS patients to determine the feasibility and tolerability of the protocol. The three studies each used consecutively increasing amounts of stimulation amperage (1.5, 2.0, and 2.5 mA, respectively) and session numbers (10, 20, and 40 sessions, respectively).

Results

High feasibility and tolerability of the stimulation were observed for n = 99 participants across three tDCS pilot studies.

Conclusions

RS-tDCS is feasible and tolerable for MS participants. The RS-tDCS protocol can be used to reach those in locations without clinic access and be paired with training or rehabilitation in locations away from the clinic. This protocol could be used to deliver tDCS paired with training or rehabilitation activities remotely to service members and veterans.
No nitrogen fractionation on 600 au scale in the Sun progenitor analogue OMC–2 FIR4
Authors: Fontani F , Quaia G , Ceccarelli C , Colzi L , López-Sepulcre A , Favre C , Kahane C , Caselli P , Codella C , Podio L , Viti S
Published: February 2020

We show the first interferometric maps of the 14N/15N ratio obtained with the Atacama Large Millimeter Array (ALMA) towards the Solar-like forming protocluster OMC–2 FIR4. We observed N2H+, 15NNH+, N15NH+ (1–0), and N2D+(2–1) from which we derive the isotopic ratios 14N/15N and D/H. The target, OMC–2 FIR4, is one of the closest analogues of the environment in which our Sun may have formed. The ALMA images, having synthesized beam of ∼1.5 arcsec × 1.8 arcsec, i.e. ∼600 au, show that the emission of the less abundant isotopologues is distributed in several cores of ∼10 arcsec (i.e. ∼0.02 pc or 4000 au) embedded in a more extended N2H+emission. We have derived that the 14N/15N ratio does not vary from core to core, and our interferometric measurements are also consistent with single-dish observations. We also do not find significant differences between the 14N/15N ratios computed from the two 15N-bearing isotopologues, 15NNH+ and N15NH+. The D/H ratio derived by comparing the column densities of N2D+and N2H+changes by an order of magnitude from core to core, decreasing from the colder to the warmer cores. Overall, our results indicate that: (1) 14N/15N does not change across the region at core scales, and (2) 14N/15N does not depend on temperature variations. Our findings also suggest that the 14N/15N variations found in pristine Solar system objects are likely not inherited from the protocluster stage, and hence the reason has to be found elsewhere.