bluuebunny/crossref_metadata_2025_split huggingface dataset:
Meniscus Asymmetry and Chemo‐Marangoni Convection in Capillaries
Authors: Eckert Kerstin , Shi Ying , Seidel Kirsten , Schwarzenberger Karin 
Published: July 2017

AbstractA liquid‐liquid system inside a capillary in which an interfacial reaction leads to in situ production of a surfactant was studied experimentally. The resulting chemo‐Marangoni convection induces periodic spreading‐dewetting cycles in laboratory experiments. By selected experiments in microgravity, the individual phenomena of the system dynamics could be isolated. The spreading‐dewetting cycles result from a complex interplay between the decrease in interfacial tension due to the production of surfactant, the chemo‐Marangoni convection, and the gravity‐driven deformation of the meniscus shape.
A Simple Optoelectronic Tongue Discriminates Amino Acids
Authors: Wang Benhua , Han Jinsong , Ma Chao , Bender Markus , Seehafer Kai , Herrmann Andreas , Bunz Uwe H. F. 
Published: July 2017

AbstractA self‐assembled nine‐element optoelectronic tongue consisting of a positively charged water‐soluble poly(para‐phenyleneethynylene) and three metal ions (Fe2+, Co2+, and Cu2+) at three different pH values (7, 10, and 13) discriminates all of the 20 natural amino acids in water. Unknown identification was not ideal. Addition of a highly positively charged green fluorescent protein in the presence of Fe2+, Co2+, and Cu2+ increased the unknown identification to above 86 %. Linear discriminant analysis (LDA) orders the responses according to the amino acid type, that is, hydrophobic, polar, anionic, or cationic.
Buttressing Effect as a Key Design Principle towards Highly Efficient Palladium/N‐Heterocyclic Carbene Buchwald–Hartwig Amination Catalysts
Authors: Zhang Yin , Lavigne Guy , Lugan Noël , César Vincent 
Published: July 2017

AbstractThe backbone substitution of the standard 1,3‐bis(2,6‐diisopropylphenyl)‐2H‐imidazol‐2‐ylidene (IPr) ligand by dimethylamino groups was previously shown to induce a dramatic improvement in the catalytic efficiency of the corresponding Pd–PEPPSI (pyridine‐enhanced pre‐catalyst preparation, stabilization, and initiation) pre‐catalysts in N‐arylation reactions. Herein, a thorough structure/activity study towards rationalizing this beneficial effect has been described. In addition to the previously reported IPr
and IPr
ligands, the new IPr
and IPr
ligands, which bear one bulkier diisopropylamino group and a combination of dimethylamino and chloro substituents, respectively, have been designed and analyzed in the study. The influence of the backbone substitution was found to be steric in origin and is related to the well‐known buttressing effect encountered in arene chemistry. The usefulness and versatility of this approach was demonstrated through the development of a highly efficient catalytic system for the challenging arylation of bulky α,α,α‐trisubstituted primary amines. The optimized system based on the [PdCl(η3‐cinnamyl)(IPr
)] or [PdCl(η3‐cinnamyl)(IPr
)] pre‐catalysts operates under unprecedented mild conditions (catalyst loadings: 0.5–2 mol %, reaction temperatures: 40–60 °C) with a wide substrate scope.
Coordination‐Driven Folding in Multi‐ZnII‐Porphyrin Arrays Constructed on a Pillar[5]arene Scaffold
Authors: Trinh Thi Minh Nguyet , Nierengarten Iwona , Ben Aziza Haifa , Meichsner Eric , Holler Michel , Chessé Matthieu , Abidi Rym , Bijani Christian , Coppel Yannick , Maisonhaute Emmanuel , Delavaux‐Nicot Béatrice , Nierengarten Jean‐François 
Published: July 2017

AbstractInvited for the cover of this issue are the groups of Emmanuel Maisonhaute at Sorbonne Universités, Béatrice Delavaux‐Nicot at the Laboratoire de Chimie de Coordination (LCC) du CNRS (Université de Toulouse), and Jean‐François Nierengarten at the Université de Strasbourg. The image depicts an artistic view of the open molecular flower upon treatment with an imidazole ligand. Read the full text of the article at 10.1002/chem.201701622.
Cancer donor preferences for disposition of their biospecimens after biobank closure
Authors: Allen Samuel C. , Dixon Margie D. , Switchenko Jeffrey M. , Pentz Rebecca D. 
Published: July 2017

BACKGROUNDBiobank funding is unstable and biobank administrators are concerned about loss of funding and subsequent biobank closure. Nevertheless, only a minority of biobanks have policies regarding the distribution or destruction of tissue if the biobank were to close. To the authors' knowledge, the current study is the first to report on the preferences of oncology biospecimen donors regarding the handling of their biospecimens in the event of biobank closure.METHODSA total of 98 biospecimen donors who were diagnosed with cancer at the Georgia Cancer Center for Excellence at Grady Memorial Hospital or the Winship Cancer Institute were interviewed concerning their preferences for the handling of their biospecimens in the event of biobank closure.RESULTSThe majority of biospecimen donors who expressed a preference (62 of 83 donors; 75%) wanted their biological materials transferred to another biobank, specifically an academic bank or a national bank. The most unacceptable options for the handling of tissue were transfer to a for‐profit/pharmaceutical biobank (39 of 98 donors; 40%) or a biobank based outside of the United States (31 of 98 donors; 32%). Nonwhite participants were more likely to view the transfer of their tissue to a for‐profit/pharmaceutical tissue bank, international tissue bank, or a national tissue bank as unacceptable compared with white participants.CONCLUSIONSAccording to these biospecimen donors, the most acceptable options for the handling of biospecimens after biobank closure were transfer to an academic or national bank. The most objectionable options were transfer to a for‐profit/pharmaceutical biobank or a biobank based outside of the United States. These findings can be used as the basis for educational interventions directed at the public and can inform the policies of biobanks that serve oncology research. Cancer 2017;123:4648‐4652. © 2017 American Cancer Society.
High diversity in neuropeptide immunoreactivity patterns among three closely related species of Dinophilidae (Annelida)
Authors: Kerbl Alexandra , Conzelmann Markus , Jékely Gáspár , Worsaae Katrine 
Published: July 2017

AbstractNeuropeptides are conserved metazoan signaling molecules, and represent useful markers for comparative investigations on the morphology and function of the nervous system. However, little is known about the variation of neuropeptide expression patterns across closely related species in invertebrate groups other than insects. In this study, we compare the immunoreactivity patterns of 14 neuropeptides in three closely related microscopic dinophilid annelids (Dinophilus gyrociliatus, D. taeniatus and Trilobodrilus axi). The brains of all three species were found to consist of around 700 somata, surrounding a central neuropil with 3–5 ventral and 2–5 dorsal commissures. Neuropeptide immunoreactivity was detected in the brain, the ventral cords, stomatogastric nervous system, and additional nerves. Different neuropeptides are expressed in specific, non‐overlapping cells in the brain in all three species. FMRFamide, MLD/pedal peptide, allatotropin, RNamide, excitatory peptide, and FVRIamide showed a broad localization within the brain, while calcitonin, SIFamide, vasotocin, RGWamide, DLamide, FLamide, FVamide, MIP, and serotonin were present in fewer cells in demarcated regions. The different markers did not reveal ganglionic subdivisions or physical compartmentalization in any of these microscopic brains. The non‐overlapping expression of different neuropeptides may indicate that the regionalization in these uniform, small brains is realized by individual cells, rather than cell clusters, representing an alternative to the lobular organization observed in several macroscopic annelids. Furthermore, despite the similar gross brain morphology, we found an unexpectedly high variation in the expression patterns of neuropeptides across species. This suggests that neuropeptide expression evolves faster than morphology, representing a possible mechanism for the evolutionary divergence of behaviors.
Tonotopic alterations in inhibitory input to the medial nucleus of the trapezoid body in a mouse model of Fragile X syndrome
Authors: McCullagh Elizabeth A. , Salcedo Ernesto , Huntsman Molly M. , Klug Achim 
Published: July 2017

AbstractHyperexcitability and the imbalance of excitation/inhibition are one of the leading causes of abnormal sensory processing in Fragile X syndrome (FXS). The precise timing and distribution of excitation and inhibition is crucial for auditory processing at the level of the auditory brainstem, which is responsible for sound localization ability. Sound localization is one of the sensory abilities disrupted by loss of the Fragile X Mental Retardation 1 (Fmr1) gene. Using triple immunofluorescence staining we tested whether there were alterations in the number and size of presynaptic structures for the three primary neurotransmitters (glutamate, glycine, and GABA) in the auditory brainstem of Fmr1 knockout mice. We found decreases in either glycinergic or GABAergic inhibition to the medial nucleus of the trapezoid body (MNTB) specific to the tonotopic location within the nucleus. MNTB is one of the primary inhibitory nuclei in the auditory brainstem and participates in the sound localization process with fast and well‐timed inhibition. Thus, a decrease in inhibitory afferents to MNTB neurons should lead to greater inhibitory output to the projections from this nucleus. In contrast, we did not see any other significant alterations in balance of excitation/inhibition in any of the other auditory brainstem nuclei measured, suggesting that the alterations observed in the MNTB are both nucleus and frequency specific. We furthermore show that glycinergic inhibition may be an important contributor to imbalances in excitation and inhibition in FXS and that the auditory brainstem is a useful circuit for testing these imbalances.
Benchmark problems for numerical treatment of backflow at open boundaries
Authors: Bertoglio Cristóbal , Caiazzo Alfonso , Bazilevs Yuri , Braack Malte , Esmaily Mahdi , Gravemeier Volker , L. Marsden Alison , Pironneau Olivier , E. Vignon‐Clementel Irene , A. Wall Wolfgang 
Published: July 2017

AbstractIn computational fluid dynamics, incoming velocity at open boundaries, or backflow, often yields unphysical instabilities already for moderate Reynolds numbers. Several treatments to overcome these backflow instabilities have been proposed in the literature. However, these approaches have not yet been compared in detail in terms of accuracy in different physiological regimes, in particular because of the difficulty to generate stable reference solutions apart from analytical forms. In this work, we present a set of benchmark problems in order to compare different methods in different backflow regimes (with a full reversal flow and with propagating vortices after a stenosis). The examples are implemented in FreeFem++, and the source code is openly available, making them a solid basis for future method developments.
Inverse estimation of cardiac activation times via gradient‐based optimization
Authors: Kallhovd Siri , Maleckar Mary M. , Rognes Marie E. 
Published: July 2017

AbstractComputational modeling may provide a quantitative framework for integrating multiscale data to gain insight into mechanisms of heart disease, identify and test pharmacological and electrical therapy and interventions, and support clinical decisions. Patient‐specific computational cardiac models can help guide such procedures, and cardiac inverse modeling is a promising alternative to adequately personalize these models. Indeed, full cardiac inverse modeling is currently becoming computationally feasible; however, fundamental work to assess the feasibility of emerging techniques is still needed. In this study, we use a partial differential equation–constrained optimal control approach to numerically investigate the identifiability of an initial activation sequence from synthetic (partial) observations of the extracellular potential using the bidomain approximation and 2D representations of cardiac tissue. Our results demonstrate that activation times and duration of several stimuli can be recovered even with high levels of noise, that it is sufficient to sample the observations at the electrocardiogram‐relevant sampling frequency of 1 kHz, and that spatial resolutions that are coarser than the standard in electrophysiological simulations can be used. The optimization of activation times is still effective when synthetic data are generated with a different cell membrane kinetics model than optimized for. The findings thus indicate that the presented approach has potential for finding activation sequences from clinical data modalities, as an extension to existing cardiac imaging approaches.
Insights into the Hydrogen‐Atom Transfer of the Blue Aroxyl
Authors: Bächle Josua , Marković Marijana , Kelterer Anne‐Marie , Grampp Günter 
Published: July 2017

AbstractAn experimental and theoretical study on hydrogen‐atom transfer dynamics in the hydrogen‐bonded substituted phenol/phenoxyl complex of the blue aroxyl (2,4,6‐tri‐tert‐butylphenoxyl) is presented. The experimental exchange dynamics is determined in different organic solvents from the temperature‐dependent alternating line‐width effect in the continuous‐wave ESR spectrum. From bent Arrhenius plots, effective tunnelling contributions with parallel heavy‐atom motion are concluded. To clarify the transfer mechanism, reaction paths for different conformers of the substituted phenol/phenoxyl complex are modelled theoretically. Various DFT and post‐Hartree–Fock methods including multireference methods are applied. From the comparison of experimental and theoretical data it is concluded that the system favours concerted hydrogen‐atom transfer along a parabolic reaction path caused by heavy‐atom motion.
Experimental Realization of a High‐Quality Biochemical XOR Gate
Authors: Filipov Yaroslav , Domanskyi Sergii , Wood Mackenna L. , Gamella Maria , Privman Vladimir , Katz Evgeny 
Published: July 2017

AbstractWe report an experimental realization of a biochemical XOR gate function that avoids many of the pitfalls of earlier realizations based on biocatalytic cascades. Inputs—represented by pairs of chemicals—cross‐react to largely cancel out when both are nearly equal. The cross‐reaction can be designed to also optimize gate functioning for noise handling. When not equal, the residual inputs are further processed to result in the output of the XOR type, by biocatalytic steps that allow for further gate‐function optimization. The quality of the realized XOR gate is theoretically analyzed.
Analysis of Reaction Processes On the Basis of the Evolution of Dynamic Orbital Forces: Examples of Cycloadditions, SN2 Substitution, Nucleophilic Addition, and Hydrogen Transposition
Authors: Chaquin Patrick , Fuster Franck 
Published: July 2017

AbstractThe derivative of the energy of a canonical molecular orbital (MO) [or dynamical orbital forces (DOFs)] with respect to a bond length provides a reliable index of the bonding/antibonding character of this MO on this bond. The DOFs of selected MOs as a function of the reaction coordinate were computed for a panel of model reaction mechanisms: [2+4] (Diels–Alder) cycloaddition, [2+2] cycloaddition, second‐order nucleophilic substitution (SN2), nucleophilic addition to a carbonyl group, and [1,2] hydrogen transposition. The results highlight the nature of the reorganization of the main MOs and the stage of the reaction coordinate (RC) at which it occurs. For instance, in the Diels–Alder reaction, one can identify a part of the reaction that is dominated by repulsive four‐electron interactions and another part dominated by attractive two‐electron interactions. Also, the shape of the DOF as a function of the reaction coordinate reveals the existence of avoided MO crossings and their location on the RC. Even for spontaneous reactions with monotonic variation in the potential energy, extrema of the MO energy and sudden electron rearrangements can be put into evidence. This study provides quantitative support to classical MO analyses of reactivity such as correlation diagrams and frontier approximation.
Differences in clinical intrusive thoughts between obsessive–compulsive disorder, generalized anxiety disorder, and hypochondria
Authors: Romero‐Sanchiz Pablo , Nogueira‐Arjona Raquel , Godoy‐Ávila Antonio , Gavino‐Lázaro Aurora , Freeston Mark H. 
Published: July 2017

Differences and similarities between intrusive thoughts typical of obsessive–compulsive disorder, generalized anxiety disorder, and hypochondriasis are relevant for their differential diagnosis, formulation, and psychological treatment. Previous research in non‐clinical samples pointed out the relevance of some process variables, such as responsibility, guilt, or neutralization strategies. This research is aimed to investigate the differences and similarities between clinical obsessions, worries, and illness intrusions in some of these process variables. A second aim is to identify models based on these variables that could reliably differentiate between them. Three groups of patients with obsessive–compulsive disorder (n = 35; 60% women, mean age 38.57), generalized anxiety disorder (n = 36; 61.1% women, mean age 41.50), and hypochondriasis (n = 34; 70.6% women, mean age 31.59) were evaluated using the Cognitive Intrusions Questionnaire—Transdiagnostic Version (Romero‐Sanchiz, Nogueira‐Arjona, Godoy‐Ávila, Gavino‐Lázaro, & Freeston, ). The results showed that some appraisals (e.g., responsibility or egodystonicity), emotions (e.g., guilt or insecurity), neutralization strategies, and other variables (e.g., verbal content or trigger from body sensation) are relevant for the discrimination between obsessions, worries, and illness intrusions. The results also showed 3 stable models based on these variables for the discrimination between these thoughts. The implication of these results in the diagnosis, formulation, and psychological treatment of obsessive–compulsive disorder, generalized anxiety disorder, and hypochondriasis is discussed.
Flow cytometry vs optical microscopy in the evaluation of the genotoxic potential of xenobiotic compounds
Authors: Lenzi Monia , Cocchi Veronica , Hrelia Patrizia 
Published: July 2017

BackgroundIt is now recognized that mutational events play a key role in the development of pathological processes like cancer, cardiovascular, and neurodegenerative disease. Therefore, it is crucial to have Genetics Toxicology tests that allow rapid and accurate identification of the mutagenic potential of a xenobiotic. Currently the most widely used technique is the “In vitro mammalian cell micronucleus test” performed by optical microscopy, but some problems have been highlighted, including the number of cells analyzed, the high subjectivity of the reading at the microscope and the long analysis times.AimThe aim of this work was to develop a study protocol, for the automation of the “In vitro mammalian cell micronucleus test”, by flow cytometry (FCM) analysis, to overcome the limits that afflict the optical microscopy.MethodsThe study was conducted on peripheral blood lymphocytes treated with three known clastogens and three known aneugens.ResultsThe results obtained by the proposed FCM technique compared with those obtained through the validated method, demonstrated that the increase of micronuclei percentage is perfectly comparable between the two methods.ConclusionsThis fact, in view of results supported by a high number of cells analyzed and obtained by an accurate and objective reading, with a considerable reduction of the analysis time, can support a future request for validation of the micronucleus analysis by FCM. © 2017 International Clinical Cytometry Society
An individual‐based forest model to jointly simulate carbon and tree diversity in Amazonia: description and applications
Authors: Maréchaux Isabelle , Chave Jérôme 
Published: July 2017

AbstractForest dynamic models predict the current and future states of ecosystems and are a nexus between physiological processes and empirical data, forest plot inventories and remote‐sensing information. The problem of biodiversity representation in these models has long been an impediment to a detailed understanding of ecosystem processes. This challenge is amplified in species‐rich and high‐carbon tropical forests. Here we describe an individual‐based and spatially explicit forest growth simulator, TROLL, that integrates recent advances in plant physiology. Processes (carbon assimilation, allocation, reproduction, and mortality) are linked to species‐specific functional traits, and the model was parameterized for an Amazonian tropical rainforest. We simulated a forest regeneration experiment from bare soil, and we validated it against observations at our sites. Simulated forest regeneration compared well with observations for stem densities, gross primary productivity, aboveground biomass, and floristic composition. After 500 years of regrowth, the simulated forest displayed structural characteristics similar to observations (e.g., leaf area index and trunk diameter distribution). We then assessed the model's sensitivity to a number of key model parameters: light extinction coefficient and carbon quantum yield, and to a lesser extent mortality rate, and carbon allocation, all influenced ecosystem features. To illustrate the potential of the approach, we tested whether variation in species richness and composition influenced ecosystem properties. Overall, species richness had a positive effect on ecosystem processes, but this effect was controlled by the identity of species rather by richness per se. Also, functional trait community means had a stronger effect than functional diversity on ecosystem processes. TROLL should be applicable to many tropical forests sites, and data requirement is tailored to ongoing trait collection efforts. Such a model should foster the dialogue between ecology and the vegetation modeling community, help improve the predictive power of models, and eventually better inform policy choices.