bluuebunny/crossref_metadata_2025 huggingface dataset:
Oxocarbon-functionalized graphene as a lithium-ion battery cathode: a first-principles investigation
Authors: Wang Zicheng , Li Shuzhou , Zhang Yaping , Xu Huaizhe
Published: February 2018

In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities.
First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions
Authors: Valiev R. R. , Cherepanov V. N. , Baryshnikov G. V. , Sundholm D.
Published: February 2018

A method for calculating the rate constants for internal-conversion (kIC) and intersystem-crossing (kISC) processes within the adiabatic and Franck–Condon (FC) approximations is proposed.
Paired electrochemical conversion of nitroarenes to sulfonamides, diarylsulfones and bis(arylsulfonyl)aminophenols
Authors: Mokhtari Banafsheh , Nematollahi Davood , Salehzadeh Hamid
Published: February 2018

A paired electrochemical synthesis of sulfonamides, diarylsulfones and bis(arylsulfonyl)aminophenols using nitrobenzene derivatives and arylsulfinic acids as starting materials under green conditions.
A novel fluorescent probe for selective detection of hydrogen sulfide in living cells
Authors: Peng Siqi , Zhong Tianya , Guo Tiantong , Shu Dehua , Meng Defen , Liu Haoran , Guo Dongcai
Published: February 2018

A low cytotoxicity probe for the sensitive detection of endogenous H2S.
Synthesis of medium-sized aryl-fused nitrogenous heterocycles via sequential aryne aza-Claisen rearrangement/ring-closing metathesis
Authors: Rao Mangina N. S. V. M. , Guduru Ravinder , Karunakar Galla V.
Published: February 2018

The reaction of arynes and secondary allylamines furnished ortho-allyl-substituted N-arylanilines via an aza-Claisen rearrangement. In this transformation, the sequential formation of C–C and C–N bonds occurred by involving two aryne molecules under metal-free reaction conditions to provide moderate to good yields of the products.
Gas-generating reactions for point-of-care testing
Authors: Liu Dan , Tian Tian , Chen Xiaofeng , Lei Zhichao , Song Yanling , Shi Yuanzhi , Ji Tianhai , Zhu Zhi , Yang Liu , Yang Chaoyong
Published: February 2018

Gas generation-based measurement is an attractive alternative approach for POC (Point-of-care) testing, which relies on the amount of generated gas to detect the corresponding target concentrations.
Mechanism and origins of the directing group-controlledendo-versus exo-selectivity of iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes
Authors: Lang Yanmin , Zhang Mei , Cao Yang , Huang Genping
Published: February 2018

The reaction mechanism and the important role of directing groups in determining selectivity have been investigated by means of DFT calculations.
Highly efficient Fe(iii) reduction and solar-energy accumulation over a BiVO4 photocatalyst
Authors: Miseki Y. , Sayama K.
Published: February 2018

Solar energy can be effectively accumulated by the control of the absorbed Fe(iii) amount.
Enhanced chiral recognition by γ-cyclodextrin–cucurbit[6]uril-cowheeled [4]pseudorotaxanes
Authors: Dai Ling , Wu Wanhua , Liang Wenting , Chen Wentong , Yu Xingke , Ji Jiecheng , Xiao Chao , Yang Cheng
Published: February 2018

γ-CD-CB[6]-cowheeled rotaxanes showed remarkably improved chiral discrimination towards chiral amines.
Palladium-catalyzed site-selective arylation of aliphatic ketones enabled by a transient ligand
Authors: Pan Lei , Yang Ke , Li Guigen , Ge Haibo
Published: February 2018

A direct arylation of C–H bonds of ketones enabled by a cheap and commercially available transient ligand with high site-selectivity and functional group compatibility is reported.
Quadratic and cubic hyperpolarizabilities of nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes
Authors: Du Jun , Kodikara Mahesh S. , Moxey Graeme J. , Morshedi Mahbod , Barlow Adam , Quintana Cristóbal , Wang Genmiao , Stranger Robert , Zhang Chi , Cifuentes Marie P. , Humphrey Mark G.
Published: February 2018

Optical nonlinearities increase from gold to nickel and then ruthenium complexes, and (for the gold complexes) on aryl bridge broadening.
Lateral flow assay with pressure meter readout for rapid point-of-care detection of disease-associated protein
Authors: Lin Bingqian , Guan Zhichao , Song Yanling , Song Eunyeong , Lu Zifei , Liu Dan , An Yuan , Zhu Zhi , Zhou Leiji , Yang Chaoyong
Published: February 2018

Paper-based assays such as lateral flow assays are good candidates for portable diagnostics owing to their user-friendly format and low cost.
Metal-free NaI/TBHP-mediated sulfonylation of thiols with sulfonyl hydrazides
Authors: Chen Qian , Huang Yulin , Wang Xiaofeng , Wu Jiawei , Yu Guodian
Published: February 2018

Sulfonylation of thiols has been achieved via NaI/TBHP-mediated cross-coupling of sulfonyl hydrazides with thiols at room temperature.
Correction: Defect chemistry and enhancement of thermoelectric performance in Ag-doped Sn1+δ−xAgxTe
Authors: Lee Min Ho , Byeon Do-Gyun , Rhyee Jong-Soo , Ryu Byungki
Published: February 2018

Correction for ‘Defect chemistry and enhancement of thermoelectric performance in Ag-doped Sn1+δ−xAgxTe’ by Min Ho Lee et al., J. Mater. Chem. A, 2017, 5, 2235–2242.
Artificial fish swarm based power allocation algorithm for MIMO‐OFDM relay underwater acoustic communication
Authors: Zhou Guili , Li Youming , He Yu‐Cheng , Wang Xiaoli , Yu Mingchen
Published: February 2018

This study investigates the application of artificial fish swarm algorithm (AFSA) in the power allocation for multiple‐input and multiple‐output orthogonal frequency‐division multiplexing (MIMO‐OFDM) relay underwater acoustic (UWA) communication systems. First, by using the singular value decomposition technique, the two‐hop transmission links are converted into the virtual direct links in an single‐input and single‐output OFDM (SISO‐OFDM) system. Then, a power allocation optimisation problem, together with the assignment of subcarriers and relay nodes, are formulated for the virtual SISO‐OFDM system. Finally, the problem‐solving algorithms are proposed in two parts. Computer simulation results show that the proposed AFSA scheme improves in both power consumptions and diversity gains compared with two existing schemes for UWA communication systems.
Sampled‐data control of coupled harmonic oscillators using measured position states only
Authors: Zhang Hua , Ji Jinchen , Wu Quanjun
Published: February 2018

This brief study investigates the synchronisation of undirected coupled harmonic oscillators by using a sampled‐data control strategy. In the absence of measured velocity information, each of the networked oscillators can only obtain the measurements of the position states relative to its neighbours at the sampling moments. A distributed protocol based on the sampled relative position measurements at a series of time instants is proposed for the coupled harmonic oscillators. Necessary and sufficient conditions for achieving synchronisation are analytically established in virtue of the graph theory, matrix analysis theory and Schur stability theory of cubic polynomials. Theoretical results indicate that the explicit range that contains all the desirable sampling periods is uniquely determined by the largest eigenvalue of the Laplacian matrix associated with the network graph and the position gain of the harmonic oscillators. An effective simple iterative method is then developed to calculate the range in which the desirable sampling periods fall. Finally, numerical simulations are performed to illustrate the correctness of the theoretical results and effectiveness of the proposed protocol.
Provision of flexible ramping product by battery energy storage in day‐ahead energy and reserve markets
Authors: Hu Jiahua , Sarker Mushfiqur R. , Wang Jianhui , Wen Fushuan , Liu Weijia
Published: February 2018

The variability and uncertainty of renewable energy resources introduce significant challenges to power system operation. One particular example is the occurrence of ramp capability shortage in real‐time dispatch, which can cause power balance violations and price spikes. To meet the increasing need for ramp capability, some independent system operators in the USA have led initiatives to promote the implementation of flexible ramping product (FRP). More potential FRP providers, apart from conventional generators, are being explored, among which battery energy storage (BES) appears to be a feasible option owing to its good controllability and fast responsive characteristics. This study proposes an optimisation model for a BES aggregator to optimally provide FRP in day‐ahead energy and reserve markets, aiming to maximise its monetary benefits. The basic concept of FRP is first introduced, including comparisons with traditional ancillary services, pricing mechanisms, and the extensions of market models to integrate FRP. The modes and strategies for BES aggregators to participate in the electricity markets are then addressed. Case studies indicate that an aggregator can gain more profit by optimally allocating its resources among various products than only providing energy and reserves. A sensitivity analysis on several key factors is also conducted.
Online measuring method of the axial section line in ring forging process
Authors: Wang Ying , Wang Yongjie , Zhang Yucun , Fu Xianbin
Published: February 2018

The axial section line of the ring forging is the key parameter to measure whether the ring forging process meets the technical requirements. To ensure the quality of the ring forgings, an online measuring method of the axial section line in ring forging process is proposed in this study. First, the axial section line data of the ring forging is obtained online by laser scanning device. Then, the axial section line data is locally sorted and is screened to eliminate the edge noise. Second, the axial section line data is converted to line grey image data by merger and derivation theory. Finally, the line grey image data is smoothed by bilateral filtering based on information entropy selection factor. Then, the shape of the axial section line is constructed to complete the measurement of the axial section line. The experimental results show that the measurement speed of axial section line meets the requirements and the measurement accuracy of the axial section line meets the requirements.
Diffuse interstellar bands λ5780 and λ5797 in the Antennae Galaxy as seen by MUSE
Authors: Monreal-Ibero A. , Weilbacher P. M. , Wendt M.
Published: February 2018

Context. Diffuse interstellar bands (DIBs) are faint spectral absorption features of unknown origin. Research on DIBs beyond the Local Group is very limited and will surely blossom in the era of the Extremely Large Telescopes. However, we can already start paving the way. One possibility that needs to be explored is the use of high-sensitivity integral field spectrographs.

Aims. Our goals are twofold. First, we aim to derive reliable mapping of at least one DIB in a galaxy outside the Local Group. Second, we want to explore the relation between DIBs and other properties of the interstellar medium (ISM) in the galaxy.

Methods. We use Multi Unit Spectroscopic Explorer (MUSE) data for the Antennae Galaxy, the closest major galaxy merger. High signal-to-noise spectra were created by co-adding the signal of many spatial elements with the Voronoi binning technique. The emission of the underlying stellar population was modelled and substracted with the STARLIGHT spectral synthesis code. Flux and equivalent width of the features of interest were measured by means of fitting to Gaussian functions.

Results. To our knowledge, we have derived the first maps for the DIBs at λ5780 and λ5797 in galaxies outside the Local Group. The strongest of the two DIBs (at λ5780) was detected in an area of ~0.6□′, corresponding to a linear scale of ~25 kpc2. This region was sampled using >200 out of ~1200 independent lines of sight. The DIB λ5797 was detected in >100 independent lines of sight. Both DIBs are associated with a region of high emission in the H I 21 cm line, implying a connection between atomic gas and DIBs, as the correlations in the Milky Way also suggest. Conversely, there is mild spatial association between the two DIBs and the molecular gas, in agreement with results for our Galaxy that indicate a lack of correlation between DIBs and molecular gas. The overall structures for the DIB strength distribution and extinction are comparable. Within the system, the λ5780 DIB clearly correlates with the extinction, and both DIBs follow the relationship between equivalent width and reddening when data for several galaxies are considered. This relationship is tighter when comparing only with galaxies with metallicities close to solar. Unidentified infrared emission bands (UIBs, likely caused by polycyclic aromatic hydrocarbons PAHs) and the λ5780 and λ5797 DIBs show similar but not identical spatial distributions. We attribute the differences to extinction effects without necessarily implying a radically different nature of the respective carriers.

Conclusions. The results illustrate the enormous potential of integral field spectrographs for extragalactic DIB research.
Last minute panic in zero sum games
Authors: Ankirchner Stefan , Blanchet-Scalliet Christophette , Kümmel Kai
Published: February 2018

We set up a game theoretical model to analyze the optimal attacking intensity of sports teams during a game. We suppose that two teams can dynamically choose among more or less offensive actions and that the scoring probability of each team depends on both teams’ actions. We assume a zero sum setting and characterize a Nash equilibrium in terms of the unique solution of an Isaacs equation. We present results from numerical experiments showing that a change in the score has a strong impact on strategies, but not necessarily on scoring intensities. We give examples where strategies strongly depend on the score, the scoring intensities not at all.
Observations of crayfish plague infections in commercially important narrow-clawed crayfish populations in Turkey
Authors: Kokko Harri , Harlioglu Muzaffer M. , Aydin Hamdi , Makkonen Jenny , Gökmen Gökhan , Aksu Önder , Jussila Japo
Published: February 2018

We studied the presence of possible Aphanomyces astaci infections in eight Turkish narrow-clawed crayfish (Astacus leptodactylus) populations by analyzing the prevalence and genotypes of the disease agent A. astaci. The qPCR analyses revealed A. astaci infection in seven of the studied eight populations, with the agent level A2 or higher. The agent levels among the infected populations varied from A0 to A5, i.e., from negative to high level of infection, based on qPCR ranking. Based on the sequencing of the chitinase gene and the mitochondrial ribosomal rnnS and rnnL subunits, we detected both A (As) and B (PsI) haplogroups of A. astaci in our samples, with each of the studied populations being carriers of only one haplotype. The results confirm previous detections of A. astaci in Turkish narrow-clawed crayfish populations and reveal, that both A and B haplogroup A. astaci carriers exist widely in A. leptodactylus populations of Turkey.
Les mastocytes, stakhanovistes de l’immunité
Authors: Milliat Fabien , François Agnès
Published: February 2018

Les mastocytes sont des cellules immunitaires dont la maturation, au sein du tissu hôte, est dictée par le microenvironnement tissulaire. L’avancée des recherches sur les mastocytes ces dernières années a montré que leurs fonctions vont bien au-delà des problématiques allergiques auxquelles ils ont été rapidement associés après leur découverte. La mise en évidence de leur participation aux réponses immunitaires innées ainsi qu’à la cicatrisation tissulaire a permis de comprendre leur implication dans certaines maladies. Néanmoins, il reste encore beaucoup à apprendre quant au rôle des mastocytes dans les dommages tissulaires radio-induits et, en particulier, il nous faut comprendre pourquoi certains résultats restent contradictoires. Pourtant, des outils thérapeutiques ciblant les mastocytes sont disponibles et pourraient offrir des perspectives thérapeutiques intéressantes dans la gestion des séquelles des radiothérapies.
Le mélanome uvéal
Authors: Alsafadi Samar , Mobuchon Lenha , Rodrigues Manuel , Stern Marc-Henri
Published: February 2018

Le mélanome uvéal est un cancer rare de l’adulte, dont les événements oncogéniques très stéréotypés ont été décryptés ces 10 dernières années. Ses particularités épidémiologiques, génétiques et transcriptionnelles en font un modèle remarquable de l’oncogenèse. La transformation maligne implique de façon presque mutuellement exclusive de grands processus biologiques, comme la régulation chromatinienne par inactivation de BAP1, l’épissage par mutations de SF3B1, et la traduction par mutations d’EIF1AX. L’étude du mélanome uvéal a permis de découvrir les mécanismes de l’épissage anormal lié aux mutations de SF3B1. La compréhension du lien entre ces anomalies et la transformation maligne sera la prochaine étape, dans l’espoir d’en déduire de nouvelles pistes thérapeutiques.
Ruthenium-Catalyzed Ortho C(sp2)–H Amidation of Benzaldehydes with Organic Azides
Authors: Rasheed Omer
Published: February 2018

A ruthenium-catalyzed functionalization of benzaldehyde substrate with organic azides promoted by various transient directing groups has been developed. In this approach, C–H amination is achieved via a transient aldimine intermediate in good to excellent yields.
Erstes Modellvorhaben Blankoverordnung – Erfolgreicher Pionier
Authors: Stamm Anja
Published: February 2018

Sechs Jahre lang führten der Berufsverband VPT und die IKK Brandenburg und Berlin einen Modellversuch zur Blankoverordnung in der Physiotherapie durch. physiopraxis hat die Projektpartner zu den Ergebnissen befragt.
Klavikulafrakturen im alpinen Skirennsport – 160 km/h
Authors: Bartkowski Nicole
Published: February 2018

Im Winter ist kaum ein Sport so beliebt wie das Skifahren. Vielen ist das Risiko bewusst – nicht zuletzt durch dramatische Unfälle, die durch die Medien gingen. Dabei muss es nicht immer zu lebensgefährlichen Verletzungen kommen. Stürzt ein Sportler etwa auf den Arm, entsteht schnell eine Klavikulafraktur. In deren Therapie geht es darum, nicht nur den Körper wiederherzustellen, sondern dem Sportler die Angst zu nehmen, wieder auf die Piste zurückzukehren.
Die Rechtsfrage: An wen muss ich die Rechnung adressieren, wenn der Patient ein Kind ist?
Authors: Bossow Karsten
Published: February 2018

„Ich habe ein Kind behandelt und die Rechnung auf dessen Namen ausgestellt. Nun weigert sich der – privat versicherte – Vater, die Rechnung zu bezahlen, weil er sich nicht angesprochen fühlt. Habe ich einen Fehler gemacht? An wen adressiere ich jetzt die Mahnung?“

Therapeutin aus Baden-Württemberg
Frage an Frans – „Was steckt hinter einer Sehnenscheiden- entzündung?“
Authors: Herz Mona
Published: February 2018

Manch kniffelige physiologische Frage stellt sich einem im physiotherapeutischen Berufsalltag. Die Antwort ist selten mit einem Satz gegeben. Solchen Fragen geht Medizinjournalistin Mona Herz für physiopraxis auf den Grund und stellt sie dem wandelnden Physiologie-Lexikon Frans van den Berg.
Spinalkanalstenose – eine Diagnose für unterschiedliche Krankheitsbilder
Authors: Beyerlein Jörg
Published: February 2018

Eine Diagnose und sehr verschiedene Therapieoptionen – so präsentiert sich die lumbale Spinalkanalstenose. Auf
den ersten Blick simpel, entpuppt sie sich als komplexe Pathologie, die gründlich analysiert werden sollte, um
die richtige Therapieentscheidung zu treffen.
Manuelle Therapie nach Mulligan zur Verbesserung der Knieflexion bei Patienten nach
Knietotalendoprothese
Authors: Halil Deniz
Published: February 2018

Patienten nach Implantation einer Knietotalendoprothese (TEP) benötigen zur Bewältigung ihres Alltags zügig
eine ausreichende Gelenkbeweglichkeit. Evidenz für manualtherapeutische Techniken zur Förderung der
Beweglichkeit in der Rehabilitationsphase nach Knie-TEP wurde bisher nicht veröffentlicht. Das primäre Ziel
dieser monozentrischen randomisierten kontrollierten Pilotstudie war zu untersuchen, wie sich die Anwendung
der manualtherapeutischen Technik „Mobilisation with Movement“ (MWM) nach dem Mulligan-Konzept 1
2 auf die Funktion der Knieflexion nach primärer Knie-TEP auswirkt. Primärer
Zielparameter war die Mittelwertdifferenz der aktiven Flexion, sekundärer Zielparameter die
Mittelwertdifferenz der aktiven Extension, Schmerzreduktion und Funktionsstatus.

Beim primären Zielparameter bestand ein statistisch signifikanter Unterschied zwischen der Interventions- und
der Kontrollgruppe. Der sekundären Zielparameter Schmerzlinderung zeigte ebenfalls einen signifikanten
Unterschied zugunsten der Interventionsgruppe. Bei den weiteren sekundären Zielparametern fanden sich keine
signifikanten Unterschiede.

Ein statistisch und klinisch signifikanter Effekt zugunsten der MWM-Technik gegenüber rotatorischen
Mobilisationstechniken konnte nachgewiesen werden. Zur Bestätigung der Effekte sind weitere Studien mit
höheren Fallzahlen und Follow-ups nötig.
Chronischer Schmerz: Verhalten der Patienten und die kommunikativen Fähigkeiten der
Therapeuten
Authors: Haantjes Wijnand
Published: February 2018

Wenn sich chronische Schmerzen einfach behandeln ließen, wären sie nicht chronisch. Bei dieser
Patientenkategorie spielen die psychosozialen Faktoren eine erhebliche Rolle. Diese sind mit gewissen
Grundkenntnissen der menschlichen Psychologie leicht zu erkennen. Manualtherapeuten können so zu ihren
Patienten mit chronischen Schmerzen eine vertrauensvollere Beziehung aufbauen und die Chancen auf einen
Behandlungserfolg verbessern.
Wie Physios bei der Spielentwicklung unterstützen können – Game on
Authors: Vetsch Thomas , Clijsen Ron , Villiger Michael , Kool Jan
Published: February 2018

Das Thema virtuelle Realität boomt. Auch die Physiotherapie nutzt immer mehr die Vorteile der Spielewelt. Die Entwicklung der Exergames findet bisher weitestgehend in der Industrie statt. Doch diese ist froh um fachliche Hilfe, erzählen Physios und Forscher der Kliniken Valens. Sie haben eine Firma bei der Weiterentwicklung unterstützt.
Personalisierte Ophthalmologie – induzierte pluripotente Stammzellen als In-vitro-Modellsysteme für degenerative Netzhauterkrankungen
Authors: Brandl Caroline , Weber Bernhard
Published: February 2018

Die Suche nach kausalen Therapieoptionen für degenerative Netzhauterkrankungen kann mit einem detaillierten Verständnis pathologischer Vorgänge gezielt vorangetrieben werden. Alternativ kann sie sich auch auf einen eher ungerichteten Suchansatz für therapeutische Wirkstoffe verlassen. Für beide Forschungsansätze werden In-vitro- und, falls möglich, auch In-vivo-Krankheitsmodelle benötigt, die eine möglichst genaue Abbildung des primären Ortes der Schädigung reflektieren. Tiermodelle unterliegen Einschränkungen und können oft nur dezidierte Aspekte eines komplexen Krankheitsprozesses abbilden. Primärkulturen von Zelltypen des hinteren Augenpols sind lediglich invasiv bzw. post mortem zugänglich und aufgrund ihrer raschen Seneszenz nur ungenügend geeignet für zeitlich anspruchsvolle Analysen oder pharmakologische Suchansätze. Immortalisierte retinale Zelllinien wiederum unterscheiden sich in einigen Aspekten zu sehr von den nativen Zelltypen. Eine vielversprechende Alternative bieten induzierte pluripotente Stammzellen (iPSCs). Sie sind wenig invasiv zugänglich, patientenspezifisch generierbar, uneingeschränkt vermehrbar und können aufgrund ihrer Pluripotenz bereits jetzt in einige retinale Zelltypen gezielt ausdifferenziert werden. Diese iPSC-abgeleiteten retinalen Zellen gleichen nativen Zellen in vielen charakteristischen Schlüsseleigenschaften. In diesem Übersichtsartikel werden bereits etablierte In-vivo-und In-vitro-Krankheitsmodelle degenerativer Netzhauterkrankungen vorgestellt und das Potenzial von iPSCs für eine personalisierte In-vitro-Modellierung ausgeleuchtet. Darüber hinaus werden bisher etablierte iPSC-abgeleitete Zelltypen des hinteren Augenpols – insbesondere Zellen des retinalen Pigmentepithels – detaillierter betrachtet und ein Ausblick für das Potenzial dieser Zellen in der allgemeinen ophthalmologischen Forschung gegeben.
Correction: Rethinking policy “impact”: four models of research-policy relations
Authors: Boswell Christina , Smith Katherine
Published: February 2018

On page 7 of the PDF, in the second paragraph under the subheading “Conclusion” the first sentence “The existing literature on research impact has already subjected current approaches to assessing, incentivizing and rewarding impact in the UK to extensive critique (e.g., ADD REFS) and it was not the purpose of this paper to expand on these critiques” has been corrected to “The existing literature on research impact has already subjected current approaches to assessing, incentivizing and rewarding impact in the UK to extensive critique, and it was not the purpose of this paper to expand on these critiques”.
Instability of two-layer film flows due to the interacting effects of surfactants, inertia, and gravity
Authors: Kalogirou Anna
Published: February 2018

We consider a two-fluid shear flow where the interface between the two fluids is coated with an insoluble surfactant. An asymptotic model is derived in the thin-layer approximation, consisting of a set of nonlinear partial differential equations describing the evolution of the film and surfactant disturbances at the interface. The model includes important physical effects such as Marangoni forces (caused by the presence of surfactant), inertial forces arising in the thick fluid layer, as well as gravitational forces. The aim of this study is to investigate the effect of density stratification or gravity—represented through the Bond number Bo—on the flow stability and the interplay between the different (de)stabilisation mechanisms. It is found that gravity can either stabilise or destabilise the interface (depending on fluid properties) but not always as intuitively anticipated. Different traveling-wave branches are presented for varying Bo, and the destabilising mechanism associated with the Marangoni forces is discussed.
Radiative decay rates in Si crystallites with a donor ion
Authors: Derbenyova Natalia V. , Burdov Vladimir A.
Published: February 2018

Within the framework of the time-dependent density functional theory, the radiative recombination rates have been calculated for small, ∼1 nm in diameter, hydrogen-passivated silicon crystallites with a single lithium or phosphorus ion. Sharp increase of the radiative recombination rates with increasing temperature was revealed for the crystallites with the lithium ion. No temperature effect was found for the crystallites with the ion of P. It was also shown that the presence of ionized donors in Si crystallites can substantially accelerate the radiative decay compared to the case of pure crystallites.
Explicit symplectic algorithms based on generating functions for relativistic charged particle dynamics in time-dependent electromagnetic field
Authors: Zhang Ruili , Wang Yulei , He Yang , Xiao Jianyuan , Liu Jian , Qin Hong , Tang Yifa
Published: February 2018

Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. The numerical simulation of relativistic dynamics is often multi-scale and requires accurate long-term numerical simulations. Therefore, explicit symplectic algorithms are much more preferable than non-symplectic methods and implicit symplectic algorithms. In this paper, we employ the proper time and express the Hamiltonian as the sum of exactly solvable terms and product-separable terms in space-time coordinates. Then, we give the explicit symplectic algorithms based on the generating functions of orders 2 and 3 for relativistic dynamics of a charged particle. The methodology is not new, which has been applied to non-relativistic dynamics of charged particles, but the algorithm for relativistic dynamics has much significance in practical simulations, such as the secular simulation of runaway electrons in tokamaks.
Preface to Special Topic: Acoustic Metamaterials and Metasurfaces
Authors: Assouar Badreddine
Published: February 2018

The advent of acoustic metamaterials in the beginning of 2000s and very recently of acoustic metasurfaces has created tremendous excitement and efforts in the field of materials science and physics by introducing and building real transformative research and dealing with unprecedented physics and applications. The acoustic/elastic metamaterials and metasurfaces, which can simply be described as designed artificial materials with unusual physical properties, form the core of the present Special Topic published by the Journal of Applied Physics.
Bullying and sexual harassment of junior doctors in New South Wales, Australia: rate and reporting outcomes
Authors: Llewellyn Anthony , Karageorge Aspasia , Nash Louise , Li Wenlong , Neuen Dennis
Published: February 2018

Objective The aim of this study was to describe rates of exposure to bullying and sexual harassment in junior doctors in first- or second-year prevocational medical training (PGY1 or PGY2 respectively) positions in New South Wales (NSW) and the Australian Capital Territory (ACT), and to explore the types of actions taken in response. Methods A cross-sectional survey of junior doctors in PGY1 or PGY2 positions was undertaken in 2015 and 2016 (n=374 and 440 respectively). Thematic analysis was undertaken on free-text responses to describe the reporting process and outcomes in more depth. Results The estimated response rate was 17–20%. Results from both surveys followed almost identical trends. Most respondents in 2015 and 2016 reported being bullied (n=203 (54.3%) and 253 (57.5%) respectively), 16–19% reported sexual harassment (n=58 and 82 respectively) and 29% of females reported sexual harassment. Qualitative analysis elucidated reasons for not taking action in response to bullying and harassment, including workplace normalisation of these behaviours, fear of reprisal and lack of knowledge or confidence in the reporting process. For respondents who did take action, most reported ineffective or personally harmful outcomes when reporting to senior colleagues, including being dismissed or blamed, and an intention not to trust the process in the future. Conclusions The findings suggest that interventions targeted at the level of junior doctors to improve the culture of bullying and harassment in medicine are unlikely to be helpful. Different approaches that address the problem in a more systemic way are needed, as is further research about the effectiveness of such interventions. What is known about the topic? Bullying and sexual harassment are common workplace experiences in the medical profession. What does this paper add? Over half the junior doctors in the present study experienced bullying and nearly one-fifth experienced sexual harassment. Junior doctors are reluctant to speak out, not only for fear of reprisal, but also because they do not believe it is worth doing so. What are the implications for practitioners? The data confirm a systemic problem of bullying in NSW. Primarily focusing on interventions with junior doctors (e.g. resilience training) is unlikely to solve the problem. Different and multipronged approaches (e.g. raising awareness in senior colleagues and training bystanders to intervene) should be tried and studied.
Phyto-oestrogens affect fertilisation and embryo development in vitro in sheep
Authors: Amir Anna Aryani , Kelly Jennifer M. , Kleemann David O. , Durmic Zoey , Blache Dominique , Martin Graeme B.
Published: February 2018

Phyto-oestrogens such as isoflavones are natural compounds that can profoundly affect reproductive function. In the present study, we tested whether including isoflavone compounds (genistein, biochanin A, formononetin) in the maturation medium would affect the outcomes for ovine oocytes in vitro. Each isoflavone compound was evaluated at five concentrations (0, 2.5, 5, 10, 25 µg mL−1) and the entire protocol was repeated four times. Cumulus–oocyte complexes were randomly allocated to the treatments, then fertilised and cultured in vitro. Compared with control (0 µg mL−1), the lower concentrations of isoflavone (2.5, 5 and 10 µg mL−1) had no detectable effect on the rates of cleavage or embryo development, or on embryo total cell counts (TCC). However, the highest concentration (25 µg mL−1) of all three isoflavones exerted a variety of effects (P < 0.05): genistein decreased cleavage rate, blastocyst rate and blastocyst efficiency (blastocysts produced per 100 oocytes); biochanin A decreased cleavage rate and blastocyst efficiency; and formononetin decreased blastocyst rate and blastocyst efficiency. Biochanin A (25 µg mL−1) reduced embryo TCC specifically at the hatched blastocyst stage (P < 0.05). We conclude that the presence of isoflavones at 25 µg mL−1 during IVM decreases the cleavage rate and inhibits blastocyst hatching.
Entropy drives selective fluorine recognition in the fluoroacetyl–CoA thioesterase from
Streptomyces cattleya
Authors: Weeks Amy M. , Wang Ningkun , Pelton Jeffrey G. , Chang Michelle C. Y.
Published: February 2018

Significance

Fluorination has become a key design strategy for the development of a broad range of small-molecule therapeutics. As a result, there is significant interest in understanding how fluorine substituents affect interactions between ligands and their protein targets. In this context, we elucidate the molecular details of fluorine recognition in the fluoroacetyl–CoA thioesterase, which has evolved a 10
6
-fold selectivity for a single fluorine atom as part of its native function in organofluorine biosynthesis. Using a combination of thermodynamic, kinetic, and biophysical experiments, we show that fluorine recognition is entropically driven by interaction with a hydrophobic residue in the binding site. These findings highlight the importance of hydrophobic and solvation effects in mediating fluorine-binding selectivity driven by natural selection.
Co-culture of human bone marrow mesenchymal stem cells and macrophages attenuates lipopolysaccharide-induced inflammation in human corneal epithelial cells
Authors: Jeong Won-Yong , Kim Ji-Hye , Kim Chan-Wha
Published: February 2018

Dry eye syndrome (DES) is considered as an ocular surface inflammatory disease. Previous studies have shown inflammation plays an important role in the progression and onset of DES. Co-culture of human bone marrow mesenchymal stem cells (HBMSCs) and macrophages showed immunomodulatory effects via regulation of cytokine regulation. Thus, the aim of this study was to investigate the effect of the interaction of these cells on in vitro DES model. The conditioned media (CM) from macrophages, HBMSCs, and HBMSCs + macrophages were treated to human corneal epithelial cells, which showed significant reduction in IL-1α and IL-1β expression levels in HBMSCs + macrophages group. Moreover, the IL-1 Receptor Antagonist (IL-1RA) was highly expressed in the CM from the HBMSCs + macrophages group. Wounded eyes of mice were treated with IL-1RA at 0–100 ng/mL for 16 h, the wound size was reduced. The results of this study might lead to the identification of new therapeutic targets for DES.
Inhibition of Ras activity coordinates cell fusion with cell–cell contact during yeast mating
Authors: Merlini Laura , Khalili Bita , Dudin Omaya , Michon Laetitia , Vincenzetti Vincent , Martin Sophie G.
Published: February 2018

In the fission yeast Schizosaccharomyces pombe, pheromone signaling engages a signaling pathway composed of a G protein–coupled receptor, Ras, and a mitogen-activated protein kinase (MAPK) cascade that triggers sexual differentiation and gamete fusion. Cell–cell fusion requires local cell wall digestion, which relies on an initially dynamic actin fusion focus that becomes stabilized upon local enrichment of the signaling cascade on the structure. We constructed a live-reporter of active Ras1 (Ras1–guanosine triphosphate [GTP]) that shows Ras activity at polarity sites peaking on the fusion structure before fusion. Remarkably, constitutive Ras1 activation promoted fusion focus stabilization and fusion attempts irrespective of cell pairing, leading to cell lysis. Ras1 activity was restricted by the guanosine triphosphatase–activating protein Gap1, which was itself recruited to sites of Ras1-GTP and was essential to block untimely fusion attempts. We propose that negative feedback control of Ras activity restrains the MAPK signal and couples fusion with cell–cell engagement.
Visualization of ligand-induced transmembrane signaling in the full-length human insulin receptor
Authors: Gutmann Theresia , Kim Kelly H. , Grzybek Michal , Walz Thomas , Coskun Ünal
Published: February 2018

Insulin receptor (IR) signaling plays a critical role in the regulation of metabolism and growth in multicellular organisms. IRs are unique among receptor tyrosine kinases in that they exist exclusively as covalent (αβ)2 homodimers at the cell surface. Transmembrane signaling by the IR can therefore not be based on ligand-induced dimerization as such but must involve structural changes within the existing receptor dimer. In this study, using glycosylated full-length human IR reconstituted into lipid nanodiscs, we show by single-particle electron microscopy that insulin binding to the dimeric receptor converts its ectodomain from an inverted U-shaped conformation to a T-shaped conformation. This structural rearrangement of the ectodomain propagates to the transmembrane domains, which are well separated in the inactive conformation but come close together upon insulin binding, facilitating autophosphorylation of the cytoplasmic kinase domains.
Do migrating cells need a nucleus?
Authors: Hawkins Rhoda J.
Published: February 2018

How the nucleus affects cell polarity and migration is unclear. In this issue, Graham et al. (2018. J. Cell Biol. https://doi.org/10.1083/jcb.201706097) show that enucleated cells polarize and migrate in two but not three dimensions and propose that the nucleus is a necessary component of the molecular clutch regulating normal mechanical responses.
Multiobjective multifactor dimensionality reduction to detect SNP–SNP interactions
Authors: Yang Cheng-Hong , Chuang Li-Yeh , Lin Yu-Da
Published: February 2018

Motivation

Single-nucleotide polymorphism (SNP)–SNP interactions (SSIs) are popular markers for understanding disease susceptibility. Multifactor dimensionality reduction (MDR) can successfully detect considerable SSIs. Currently, MDR-based methods mainly adopt a single-objective function (a single measure based on contingency tables) to detect SSIs. However, generally, a single-measure function might not yield favorable results due to potential model preferences and disease complexities.

Approach

This study proposes a multiobjective MDR (MOMDR) method that is based on a contingency table of MDR as an objective function. MOMDR considers the incorporated measures, including correct classification and likelihood rates, to detect SSIs and adopts set theory to predict the most favorable SSIs with cross-validation consistency. MOMDR enables simultaneously using multiple measures to determine potential SSIs.

Results

Three simulation studies were conducted to compare the detection success rates of MOMDR and single-objective MDR (SOMDR), revealing that MOMDR had higher detection success rates than SOMDR. Furthermore, the Wellcome Trust Case Control Consortium dataset was analyzed by MOMDR to detect SSIs associated with coronary artery disease.

Availability and implementation: MOMDR is freely available at https://goo.gl/M8dpDg

Supplementary information

Supplementary data are available at Bioinformatics online.
Cost function network-based design of protein–protein interactions: predicting changes in binding affinity
Authors: Viricel Clément , de Givry Simon , Schiex Thomas , Barbe Sophie
Published: February 2018

Motivation

Accurate and economic methods to predict change in protein binding free energy upon mutation are imperative to accelerate the design of proteins for a wide range of applications. Free energy is defined by enthalpic and entropic contributions. Following the recent progresses of Artificial Intelligence-based algorithms for guaranteed NP-hard energy optimization and partition function computation, it becomes possible to quickly compute minimum energy conformations and to reliably estimate the entropic contribution of side-chains in the change of free energy of large protein interfaces.

Results

Using guaranteed Cost Function Network algorithms, Rosetta energy functions and Dunbrack’s rotamer library, we developed and assessed EasyE and JayZ, two methods for binding affinity estimation that ignore or include conformational entropic contributions on a large benchmark of binding affinity experimental measures. If both approaches outperform most established tools, we observe that side-chain conformational entropy brings little or no improvement on most systems but becomes crucial in some rare cases.

Availability and implementation

as open-source Python/C++ code at sourcesup.renater.fr/projects/easy-jayz.

Supplementary information

Supplementary data are available at Bioinformatics online.
Infliximab for Crohn’s Disease: More Than 13 Years of Real-world Experience
Authors: Lichtenstein Gary R , Feagan Brian G , Cohen Russell D , Salzberg Bruce A , Safdi Michael , Popp John W , Langholff Wayne , Sandborn William J
Published: February 2018

Background

The purpose of this study was to compare the long-term safety of infliximab and nonbiologic agents as Crohn’s disease (CD) therapy.

Methods

Patients with CD were prospectively evaluated in this large, observational registry.

Results

Patients (n = 6273) participated in this observational registry from July 1999 through March 2012; 3440 (54.8%) received infliximab (20,971 patient-years), and 2833 (45.2%) received other treatments only (14,806 patient-years). Overall, 59,875 infliximab infusions were administered (80%, 5 mg/kg); 3006 (89.9%) patients received ≥2 infusions. Adverse events (AEs), most commonly those related to CD (eg, abdominal pain, diarrhea), and serious AEs occurred at a higher rate among infliximab-treated patients. Mortality (0.57/100 patient-years, 0.67/100 patient-years) and malignancy rates (0.69/100 patient-years, 0.71/100 patient-years) for infliximab-treated and other-treatments-only patients, respectively, were generally similar. Serious infection rates were higher for infliximab-treated (2.15/100 patient-years) than other-treatments-only patients (0.86/100 patient-years). Infliximab dose was not associated with mortality or serious infection. An increased risk of serious infection was observed with age (>52 years vs ≤30 years) when examined in infliximab-treated patients. Nonserious cerebrovascular accidents (13 events, 0.06/100 patient-years; 5 events, 0.03/100 patient-years) and pulmonary embolisms (11 events, 0.05/100 patient-years; 4 events 0.03/100 patient-years) also occurred at higher rates among infliximab-treated patients than other-treatments-only patients.

Conclusions

Through more than 13 years of registry experience and an overall median duration of patient follow-up >6 years, mortality was similar between the infliximab-treated and other-treatments-only groups. These final cumulative results are representative of real-world experience among infliximab-treated patients with CD and are consistent with the known risks of disease activity and tumor necrosis factor antagonist therapy.
Changes Over Time in Nasopharyngeal Colonization in Children Under 2 Years of Age at the Time of Diagnosis of Acute Otitis Media (1999–2014)
Authors: Martin Judith M , Hoberman Alejandro , Shaikh Nader , Shope Timothy , onika Bhatnagar S , Block Stan L , Haralam Mary Ann , Kurs-Lasky Marcia , Green Michael
Published: February 2018

Background

In children with acute otitis media (AOM), a decrease in nasopharyngeal (NP) colonization with vaccine serotypes of Streptococcus pneumoniae has been noted since the introduction of pneumococcal conjugate vaccines (PCVs). The purpose of this study is to describe corresponding changes in colonization with Haemophilus influenzae.

Methods

In 4 separate studies, we obtained NP cultures from children aged 6–23 months presenting with AOM. Cohort 1 was recruited before routine use of PCV7 (1999–2000); 93% of children in cohort 2 (2003–2005) and 100% in cohort 3 (2006–2009) received ≥2 doses of PCV7. All children in cohort 4 (2012–2014) received ≥2 doses of PCV13. Isolates of H. influenzae were tested for ß-lactamase production; ß-lactamase negative isolates from cohorts 3 and 4 underwent susceptibility testing.

Results

A total of 899 children were evaluated. NP colonization with H. influenzae was found in 26% of children in cohort 1 (n = 175), 41% in cohort 2 (n = 87), 33% in cohort 3 (n = 282), and 29% in cohort 4 (n = 355). Colonization with H. influenzae increased initially from cohort 1 to cohort 2 (P = .01), then decreased across cohorts 2, 3, and 4 (P = .03, test for trend). The prevalence rates of ß-lactamase production were 27%, 42%, 33%, and 30% in each of the 4 cohorts, respectively (P = .50).

Conclusions

Although an initial increase in H. influenzae colonization was observed, suggesting an impact of PCVs, the most recent prevalence rates of NP colonization with H. influenzae and ß-lactamase production were like those observed before universal administration of PCV7. This knowledge is critical to guide appropriate treatment recommendations for children with AOM.
Radiofrequency Energy and Electrode Proximity Influences Stereoelectroencephalography-Guided Radiofrequency Thermocoagulation Lesion Size: An In Vitro Study with Clinical Correlation
Authors: Staudt Michael D , Maturu Sarita , Miller Jonathan P
Published: February 2018

BACKGROUND

Radiofrequency thermocoagulation of epileptogenic foci via stereoelectroencephalography (SEEG) electrodes has been suggested as a treatment for medically intractable epilepsy, but reported outcomes have been suboptimal, possibly because lesions generated using conventional high-energy radiofrequency parameters are relatively small.

OBJECTIVE

To describe a technique of delivering low energy across separate SEEG electrodes in order to create large confluent radiofrequency lesions.

METHODS

The size and configuration of radiofrequency lesions using different radiofrequency intensity and interelectrode distance was assessed in egg whites. Magnetic resonance images (MRI) from 3 patients who had undergone radiofrequency lesion creation were evaluated to determine the contribution of lesion intensity and electrode separation on lesion size. Electroencephalography, MRI, and clinical data were assessed before and after lesion creation.

RESULTS

Both in Vitro and in Vivo analysis revealed that less energy paradoxically produced larger lesions, with the largest possible lesions produced when radiofrequency power was applied for long duration at less than 3 W. Linear separation of electrodes also contributed to lesion size, with largest lesions produced when electrodes were separated by a linear distance of between 5 and 12 mm. Clinical lesions produced using these parameters were large and resulted in improvement in interictal and ictal activity.

CONCLUSION

Radiofrequency lesions produced using low-energy delivery between SEEG electrodes in close proximity can produce a large lesion. These findings might have advantages for treatment of focal epilepsy.