bluuebunny/crossref_metadata_2025 huggingface dataset:
NEUBAU: Flexible Self‐Build Cities in Germany
Authors: Bernhardt Anne‐Julchen , Leeser Jörg
Published: September 2017

Can the individuality of self‐build and the orderliness of planned urbanism come together, while ensuring future adaptability? Cologne‐based practice BeL Sozietät für Architektur have been investigating through NEUBAU – affordable development initiatives for urban peripheries. From an initial hybrid of multistorey housing and self‐build erected for a major exhibition, to broader proposals for the outskirts of Hamburg, Leipzig, Düsseldorf and Munich, NEUBAU involves a co‐productive process between architects, planners and users that can reduce costs and help build communities – as BeL cofounders Anne‐Julchen Bernhardt and Jörg Leeser explain.
System Separation: A Fitting Strategy for Future Development
Authors: Macchi Giorgio
Published: September 2017

The need for constant renewal of the building stock can seem at odds with the desire for historical continuity. System Separation offers an answer. A strategy developed by the Office for Real Estate and Public Buildings of the Swiss Canton of Bern, it involves categorising different building components according to a hierarchy of lifespans: longer‐life elements are designed to encourage future spatial possibilities, while shorter‐life elements can be modified without disruption to more enduring ones. The office's former chief architect Giorgio Macchi here outlines the strategy, illustrating it through two recent projects where it has served as the guiding principle.
Shaping Mexico City: Evolutionary Housing for Low‐Income Urban Families
Authors: Martin Andrea , Andrade Jorge
Published: September 2017

The need for affordable housing in major cities is a familiar challenge worldwide. Mexico City's poorer residents have demonstrated true ingenuity and flexibility in meeting it – as Andrea Martin and Jorge Andrade, cofounders of the housing research collaborative Taller de Vivienda at the Metropolitan University of Mexico, explain. They outline how the form of subdivided urban colonial mansions known as vecindades has influenced that of the randomly planned self‐built neighbourhoods termed colonias populares, and examine both: from initial settlement, through expansion and densification, to saturation.
Continuity and Change: Challenging the Disposable Chinese City
Authors: Chow Renee Y
Published: September 2017

The newly outward‐looking economic stance that China adopted in the 1980s was reflected by a Western‐style building boom. As widely spaced towers replaced traditional courtyard‐based environments, urban legibility was lost – and the new buildings were not designed to last. In recent years there has been a backlash: adaptive reuse is now encouraged, as are loose‐fit approaches to new design for greater durability. California‐based architect Renee Y Chow traces these shifts, and highlights projects that have sought to redress the balance – including one by her own practice, Studio URBIS.
Mixing Up the Mediterranean Model: Architecture Amid Urban Flux
Authors: Molinari Luca
Published: September 2017

The Radical movement born in 1960s Italy sparked a rethinking of the urban landscape. Its key proponents, such as Andrea Branzi, understand the city as a constantly fluctuating organism, rather than an ever‐expanding Modernist assembly of parts with fixed functions. Luca Molinari – Professor of History and Theory of Contemporary Architecture at the Università degli Studi della Campania ‘Luigi Vanvitelli’, Naples – reflects on how this organic model recalls that of traditional Mediterranean towns. He traces the spread of its influence around the world in recent decades, and asks whether it could be a solution to the decline of suburbia in economically advanced nations.
Querkrafttragfähigkeit von Stahlbetonplatten ohne Querkraftbewehrung unter konzentrierten Einzellasten
Authors: Rombach Günter , Henze Lukas
Published: September 2017

Eine große Anzahl der Fahrbahnplatten von bestehenden Betonbrücken in Europa zeigt nach aktuellen Entwurfsregeln ein rechnerisches Defizit bei der Querkrafttragfähigkeit. Eine bauliche Ertüchtigung ist in den meisten Fällen schwer möglich und sehr teuer. Reale Schadensfälle welche auf ein Querkraftversagen zurückzuführen wären, sind den Autoren nicht bekannt. Dies ist ein Indiz dafür, dass die bestehenden Rechenansätze Reserven aufweisen und das Querkrafttragverhalten von Stahlbetonplatten nicht in ausreichendem Maße verstanden und geklärt ist. Umfangreiche internationale Forschungsaktivitäten zu diesem Thema bestätigen diesen Sachverhalt. Bislang besteht u. a. kein Konsens bezüglich des Nachweisverfahrens (u. a. Querkraft bzw. Durchstanzen), des Nachweisschnitts sowie der Abminderung auflagernaher Einzellasten bei Platten (β‐Faktor).

Zur Klärung dieser Fragen wurden 14 Großversuche an auskragenden Stahlbetonplatten (3,25 × 4,5 m, Dicke 0,25 m) ohne Bügelbewehrung sowie umfangreiche numerische Simulationen durchgeführt. Da die rechnerische Querkrafttragfähigkeit von Brückenfahrbahnplatten maßgeblich durch die konzentrierten Radlasten des Lastmodells 1 bestimmt wird, wurden die Versuchskörper durch konzentrierte Blocklasten mit einer Aufstandsfläche von 40 × 40 cm entsprechend dem Lastmodell 1 des Eurocodes 1 [1] bis zum Versagen belastet. Hierbei wurde der Einfluss der Laststellung, der Lastabtrag bei mehreren Blocklasten sowie der Einfluss verschiedener Bewehrungsgehalte auf die Querkrafttragfähigkeit untersucht. Die Versuchsergebnisse zeigen, dass übliche Fahrbahnplatten erheblich größere Tragfähigkeiten aufweisen, als sich nach EC2 [2] rechnerisch ergeben.
Desquamation takes center stage at the origin of proliferative inflammatory atrophy, epithelial–mesenchymal transition, and stromal growth in benign prostate hyperplasia
Authors: Ferrucci Danilo , Biancardi Manoel F. , Nishan Umar , Rosa‐Ribeiro Rafaela , Carvalho Hernandes F.
Published: September 2017

In this commentary, we propose a relationship between desquamation, initially described as the collective detachment and deletion of epithelial cell in the prostate gland after castration, and proliferative inflammatory atrophy (PIA) and stromal growth in benign prostate hyperplasia (BPH). First, in response to diverse stimuli, including inflammatory mediators, epithelial cells desquamate and leave a large surface of the luminal side of the basement membrane (BM) exposed. Basal cells are activated into intermediate‐type cells, which change morphology to cover and remodel the exposed BM (simple atrophy) to a new physiological demand (such as in the hypoandrogen environment, simulated by surgical and/or chemical castration) and/or to support re‐epithelialization (under normal androgen levels). In the presence of inflammation (that might be the cause of desquamation), the intermediate‐type cells proliferate and characterize PIA. Second, in other circumstances, desquamation is an early step of epithelial‐to‐mesenchymal transition (EMT), which contributes to stromal growth, as suggested by some experimental models of BPH. The proposed associations correlate unexplored cell behaviors and reveal the remarkable plasticity of the prostate epithelium that might be at the origin of prostate diseases.
Limiting Assumptions in the Design of Peptidomimetics
Authors: Marshall Garland R. , Ballante Flavio
Published: September 2017

Preclinical Research

Limiting the flexibility of organic compounds to enhance their affinity and selectivity for targeting a macromolecule involved in molecular recognition has become a well‐developed paradigm in medicinal chemistry. While the role of reverse‐turn motifs as peptidomimetics has received the most attention, β‐sheets and helices are also important motifs for protein/protein interactions. The more complicated problem of mimicking the interacting surface of noncontiguous epitopes will not be considered in this review. This limited overview focuses on efforts to use amino acid synthons as secondary‐structure mimetics as well as providing examples of peptidomimetic design focused on nonpeptide synthetic chemistry in contrast. In particular, the rationale of optimal design criteria for mimicry and the many naïve violations of those criteria made in its pursuit are emphasized. Drug Dev Res 78 : 245–267, 2017. © 2017 Wiley Periodicals, Inc.
Reactive Phase‐Change Materials for Enhanced Thermal Energy Storage
Authors: Drake Griffin , Freiberg Lucas , AuYeung Nick
Published: September 2017

Effective storage and release of low‐to‐moderate temperature thermal energy (e.g., solar thermal or geothermal) could be transformational for applications such as space heating/cooling, domestic hot water, or off‐grid cooking. Good candidates for thermal energy storage in this temperature range include latent heat storage (LHS) systems and thermochemical energy storage (TCES) systems using reversible salt‐hydrate dehydration reactions. Here, we propose that an energy‐storage system by use of magnesium nitrate hexahydrate can potentially improve upon independent TCES or LHS systems by utilizing both the thermochemical hydration reaction and the latent heat available through the solid–liquid phase change of one magnesium nitrate hydrate eutectic. This chemistry is investigated through thermogravimetric analysis (TGA)/differential scanning calorimetry (DSC) analysis and shows a total energy density of approximately 1170±94 kJ kg−1 when dehydrating the material up to 145 °C. Reversible latent heat cycling at a eutectic melting temperature of 130 °C is shown by the DSC signal and estimated to be on the order of 115±9.2 kJ kg−1—a 10 % increase over the thermochemical energy storage alone. Although the latent energy release was found to decrease slightly over several cycles, the mass was found to stabilize near an asymptotic value corresponding to the published eutectic composition. These results suggest the concept of reactive phase‐change materials could be a promising solution to increasing the stored volumetric energy density.
SOFC's Anode Protection by Bias Current Application: First Experimental Results on a Short Stack
Authors: Brunaccini G. , Ferraro M. , Squadrito G. , Di Giovanni L. , Antonucci V.
Published: September 2017

Solid oxide fuel cells (SOFCs) are exposed to failures due to thermal and redox cycles, above all in the case of unexpected shut downs. Effects of thermal cycles related to controlled startup and shutdown can be mitigated by appropriate start/stop strategies, but unpredictable shutdowns strongly damage the devices, especially in anode supported cells. On the one hand, the nickel oxidation quickly arises above 250 °C at the anode and usually leads to cells cracks; on the other hand, very fast cooling of the SOFC stack down to 250 °C could lead to the thermal shock breakage as a consequence. Recently, reverse bias current application has been proposed to protect the anode from re‐oxidation. In the presented work, the reverse bias current approach has been applied on a SOFC stack to assess the technique for relevant power devices. The results show that this protection method is promising as a safety approach.
Verhalten von Sand unter zyklischer Beanspruchung mit Änderung der Lastrichtung im Einfachscherversuch
Authors: Le Viet Hung , Rackwitz Frank , Savidis Stavros
Published: September 2017

Im vorliegenden Beitrag werden die Ergebnisse experimenteller und numerischer Untersuchungen des Verformungsverhaltens von Sand unter zyklischer Beanspruchung mit Polarisationsänderung vorgestellt. Es ist bekannt, dass bei einem Polarisationswechsel die Akkumulationsrate sprunghaft ansteigt. Mit Fokussierung auf dieses Phänomen wurde ein umfangreiches Versuchsprogramm am Einfachschergerät mit veränderbarer Lastrichtung durchgeführt. Dabei wurde die Abhängigkeit des Verformungsverhaltens von Amplitude, Lagerungsdichte, Normalspannung, Änderungswinkel, Zeitpunkt der Änderung und Variation der Amplitude detailliert untersucht. Anhand der Ergebnisse dieser Untersuchung wird ein neuer Ansatz für die Beschreibung des Polarisationswechsels in einem expliziten Akkumulationsmodell formuliert.
The Tixall circle and the musical life of St Monica’s, Louvain
Authors: Stevenson Jane
Published: September 2017

This article explores the possibility that poems preserved in the recusant coterie collection,Tixall Poetrymay include verses written both by and for the Augustinian canonesses of St Monica’s, Louvain, and provide evidence for the cultural life of the convent. It then turns to a consideration of evidence for the cultivation of music, and argues for the practical importance of music to the lives of the canonesses. It explores the intense significance which the canonesses attached to the clothing ceremony, and suggests that one of the Tixall poems, ‘The Royal Nun’, an adaptation of two lyrics from Nathanael Lee’s playTheodosius(1680), perhaps by Herbert Aston, might have been used as the libretto for the music which, when possible, covered the hiatus in the clothing ceremony when the nun took off her bridal garments and assumed her habit.
THE EFFECTIVE CONE OF MODULI SPACES OF SHEAVES ON A SMOOTH QUADRIC SURFACE
Authors: RYAN TIM
Published: September 2017

Let$\unicode[STIX]{x1D709}$be a stable Chern character on$\mathbb{P}^{1}\times \mathbb{P}^{1}$, and let$M(\unicode[STIX]{x1D709})$be the moduli space of Gieseker semistable sheaves on$\mathbb{P}^{1}\times \mathbb{P}^{1}$with Chern character$\unicode[STIX]{x1D709}$. In this paper, we provide an approach to computing the effective cone of$M(\unicode[STIX]{x1D709})$. We find Brill–Noether divisors spanning extremal rays of the effective cone using resolutions of the general elements of$M(\unicode[STIX]{x1D709})$which are found using the machinery of exceptional bundles. We use this approach to provide many examples of extremal rays in these effective cones. In particular, we completely compute the effective cone of the first fifteen Hilbert schemes of points on$\mathbb{P}^{1}\times \mathbb{P}^{1}$.
Nutrient intake and dietary changes during a 2-year multi-domain lifestyle intervention among older adults: secondary analysis of the Finnish Geriatric Intervention Study to Prevent Cognitive Impairment and Disability (FINGER) randomised controlled trial
Authors: Lehtisalo Jenni , Ngandu Tiia , Valve Päivi , Antikainen Riitta , Laatikainen Tiina , Strandberg Timo , Soininen Hilkka , Tuomilehto Jaakko , Kivipelto Miia , Lindström Jaana
Published: September 2017

Advancing age increases the risk for diseases and health concerns like cognitive decline, constituting a major public health challenge. Lifestyle, especially healthy diet, affects many risk factors related to chronic diseases, and thus lifestyle interventions among older adults may be beneficial in promoting successful ageing. We completed a randomised 2-year multi-domain lifestyle intervention trial aiming at prevention of cognitive decline among 631 participants in the intervention and 629 in the control group, aged 60–77 years at baseline. Dietary counselling was one of the intervention domains together with strength exercise, cognitive training and management of CVD risk factors. The aim of this paper was to describe success of the intervention – that is, how an intervention based on national dietary recommendations affected dietary habits as a part of multi-intervention. Composite dietary intervention adherence score comprising nine distinct goals (range 0–9 points from none to achieving all goals) was 5·0 at baseline, and increased in the intervention group after the 1st (P<0·001) and 2nd (P=0·005) year. The difference in change compared with the control group was significant at both years (P<0·001 and P=0·018). Intake of several vitamins and minerals decreased in the control group but remained unchanged or increased in the intervention group during the 2 years. Well-targeted dietary counselling may prevent age-related decline in diet quality and help in preventing cognitive decline.
Richard Baxter, Thomas Barlow and the Advice to a Young Student in Theology, St John's College, Cambridge, MS K.38: A Preliminary Assessment
Authors: DULGARIAN ROBERT
Published: September 2017

This article identifies as the work of Richard Baxter a set of ecclesiastical directions and reading recommendations contained in fos 180–208 of St John's College, Cambridge, MS K.38, once tentatively ascribed to Thomas Barlow, but demonstrably a close analogue of British Library, MS Harleian 6009, which is a copy of a lost Baxter original. Internal evidence of MS K.38 and comparison with MS 6009 and Baxter's Christian directory imply both an earlier date and a wider circulation of Baxter's archetype than hitherto suspected, suggesting a new direction of inquiry into Baxter's scholarly and ecclesiastical associations.
Towards an Archaeology of Everyday Aesthetics
Authors: Skeates Robin
Published: September 2017

The concept of aesthetics has long been marginalized in archaeology. It was originally formulated in the eighteenth century as part of an appreciation of Greek art and was fundamentally concerned with appreciating a quasi-universal idea of beauty; and as archaeologists and anthropologists recognized the distortion created by applying it to material from non-Western and pre-modern art, it fell into disfavour. An alternative anthropological approach pioneered by Howard Morphy regards aesthetics as the study of the affects of the physical properties of objects on the senses and the qualitative evaluation of those properties; this converges with the emerging philosophical study of ‘everyday aesthetics’. This article explores how archaeologists could apply these concepts, particularly through a study of Maltese Neolithic everyday aesthetics.
Weed Suppression and Tolerance in Winter Oats
Authors: Fradgley Nick S. , Creissen Henry E. , Pearce Helen , Howlett Sally A. , Pearce Bruce D. , Döring Thomas F. , Girling Robbie D.
Published: September 2017

A crops ability to both suppress weed growth and tolerate weed competition is a key consideration when taking an agroecological approach to weed management. Amongst other cereals, oats are widely considered to have superior weed competitiveness yet studies examining competitive ability of oat varieties are rare. We investigated the ability of oats to suppress weeds and yield in the presence of competition from weeds in trials involving five husked and three naked oat varieties at an organic site in the east of England over four trial years (2009-13). We identified a number of key traits that were important for weed suppression including establishment rate, tillering ability, and early leaf area index (LAI) which highlight the importance of rapid early growth rate. Furthermore, taller varieties tended to be more weed tolerant but not necessarily more suppressive. Trade-offs between competitive traits and yield were not found in this study. Crop tillering ability was highlighted as an important trait for selection due to its beneficial effects on weed suppression as well as grain yield and also its high heritability.
Effect of Delayed Dicamba plus Glufosinate Application on Palmer Amaranth (Amaranthus palmeri) Control and XtendFlex™ Cotton Yield
Authors: Vann Rachel A. , York Alan C. , Cahoon Charles W. , Buck Trace B. , Askew Matthew C. , Seagroves Richard W.
Published: September 2017

Glufosinate controls glyphosate-resistant Palmer amaranth, but growers struggle to make timely applications. XtendFlexTMcotton, resistant to dicamba, glufosinate, and glyphosate, may provide growers an option to control larger weeds. Palmer amaranth control and cotton growth, yield, and fiber quality were evaluated in a rescue situation created by delaying the first POST herbicide application. Treatments consisted of two POST applications of dicamba plus glufosinate, separated by 14 d, with the first application timely (0-d delay) or delayed 7, 14, 21, or 28 d. All treatments included a layby application of diuron plus MSMA. Palmer amaranth, 14 d after first POST, was controlled 99, 96, 89, 75, and 73% with 0-, 7-, 14-, 21-, or 28-d delays, respectively. Control increased following the second application, and the weed was controlled at least 94% following layby. Cotton yield decreased linearly as first POST application was delayed, with yield reductions ranging from 8 to 42% with 7- to 28-d delays. Delays in first POST application delayed cotton maturity but did not affect fiber quality.
When Ice and Lightning Align
Authors: Underwood Emily
Published: September 2017

A new technique can remotely sense strong electrical fields within storm clouds.
Impact of Comorbidity on Fatality Rate of Patients with Middle East Respiratory Syndrome
Authors: Yang Ya-Min , Hsu Chen-Yang , Lai Chao-Chih , Yen Ming-Fang , Wikramaratna Paul S. , Chen Hsiu-Hsi , Wang Tsung-Hsi
Published: September 2017

To date, 1841 cases of Middle East respiratory syndrome coronavirus (MERS-CoV) infection have been reported worldwide, with 652 deaths. We used a publically available case line list to explore the effect of relevant factors, notably underlying comorbidities, on fatal outcome of Middle East respiratory syndrome (MERS) cases up to the end of October 2016. A Bayesian Weibull proportional hazards regression model was used to assess the effect of comorbidity, age, epidemic period and sex on the fatality rate of MERS cases and its variation across countries. The crude fatality rate of MERS cases was 32.1% (95% credibility interval (CI): 29.9%, 34.3%). Notably, the incremental change of daily death rate was most prominent during the first week since disease onset with an average increase of 13%, but then stabilized in the remaining two weeks when it only increased 3% on average. Neither sex, nor country of infection were found to have a significant impact on fatality rates after taking into account the age and comorbidity status of patients. After adjusting for age, epidemic period, MERS patients with comorbidity had around 4 times the risk for fatal infection than those without (adjusted hazard ratio of 3.74 (95% CI: 2.57, 5.67)).
Synergy of two low-affinity NLSs determines the high avidity of influenza A virus nucleoprotein NP for human importin α isoforms
Authors: Wu Wei , Sankhala Rajeshwer S. , Florio Tyler J. , Zhou Lixin , Nguyen Nhan L. T. , Lokareddy Ravi K. , Cingolani Gino , Panté Nelly
Published: September 2017

The influenza A virus nucleoprotein (NP) is an essential multifunctional protein that encapsidates the viral genome and functions as an adapter between the virus and the host cell machinery. NPs from all strains of influenza A viruses contain two nuclear localization signals (NLSs): a well-studied monopartite NLS1 and a less-characterized NLS2, thought to be bipartite. Through site-directed mutagenesis and functional analysis, we found that NLS2 is also monopartite and is indispensable for viral infection. Atomic structures of importin α bound to two variants of NLS2 revealed NLS2 primarily binds the major-NLS binding site of importin α, unlike NLS1 that associates with the minor NLS-pocket. Though peptides corresponding to NLS1 and NLS2 bind weakly to importin α, the two NLSs synergize in the context of the full length NP to confer high avidity for importin α7, explaining why the virus efficiently replicates in the respiratory tract that exhibits high levels of this isoform. This study, the first to functionally characterize NLS2, demonstrates NLS2 plays an important and unexpected role in influenza A virus infection. We propose NLS1 and NLS2 form a bipartite NLS in trans, which ensures high avidity for importin α7 while preventing non-specific binding to viral RNA.
Projection Stereolithographic Fabrication of BMP-2 Gene-activated Matrix for Bone Tissue Engineering
Authors: Lin Hang , Tang Ying , Lozito Thomas P. , Oyster Nicholas , Kang Robert B. , Fritch Madalyn R. , Wang Bing , Tuan Rocky S.
Published: September 2017

Currently, sustained in vivo delivery of active bone morphogenetic protein-2 (BMP-2) protein to responsive target cells, such as bone marrow-derived mesenchymal stem cells (BMSCs), remains challenging. Ex vivo gene transfer method, while efficient, requires additional operation for cell culture and therefore, is not compatible with point-of-care treatment. In this study, two lentiviral gene constructs – (1) Lv-BMP/GFP, containing human BMP-2 and green fluorescent protein (GFP) gene (BMP group); or (2) Lv-GFP, containing GFP gene (GFP group) – were incorporated with human BMSCs into a solution of photocrosslinkable gelatin, which was then subjected to visible light-based projection stereolithographic printing to form a scaffold with desired architectures. Upon in vitro culture, compared to the GFP group, cells from BMP group showed >1,000-fold higher BMP-2 release, and the majority of them stained intensely for alkaline phosphatase activity. Real-time RT-PCR also showed dramatically increased expression of osteogenesis marker genes only in the BMP group. 3.5 months post-implantation into SCID mice, the micro-computed tomography imaging showed detectable mineralized areas only in the BMP group, which was restricted within the scaffolds. Alizarin red staining and immunohistochemistry of GFP and osteocalcin further indicated that the grafted hBMSCs, not host cells, contributed primarily to the newly formed bone.
Recurrent network dynamics reconciles visual motion segmentation and integration
Authors: Medathati N. V. Kartheek , Rankin James , Meso Andrew I. , Kornprobst Pierre , Masson Guillaume S.
Published: September 2017

In sensory systems, a range of computational rules are presumed to be implemented by neuronal subpopulations with different tuning functions. For instance, in primate cortical area MT, different classes of direction-selective cells have been identified and related either to motion integration, segmentation or transparency. Still, how such different tuning properties are constructed is unclear. The dominant theoretical viewpoint based on ﻿a linear-nonlinear feed-forward cascade does not account for their complex temporal dynamics and their versatility when facing different input statistics. Here, we demonstrate that a recurrent network model of visual motion processing can reconcile these different properties. Using a ring network, we show how excitatory and inhibitory interactions can implement different computational rules such as vector averaging, winner-take-all or superposition. The model also captures ordered temporal transitions between these behaviors. In particular, depending on the inhibition regime the network can switch from motion integration to segmentation, thus being able to compute either a single pattern motion or to superpose multiple inputs as in motion transparency. We thus demonstrate that recurrent architectures can adaptively give rise to different cortical computational regimes depending upon the input statistics, from sensory flow integration to segmentation.
From malaria to cancer: Computational drug repositioning of amodiaquine using PLIP interaction patterns
Authors: Salentin Sebastian , Adasme Melissa F. , Heinrich Jörg C. , Haupt V. Joachim , Daminelli Simone , Zhang Yixin , Schroeder Michael
Published: September 2017

Drug repositioning identifies new indications for known drugs. Here we report repositioning of the malaria drug amodiaquine as a potential anti-cancer agent. While most repositioning efforts emerge through serendipity, we have devised a computational approach, which exploits interaction patterns shared between compounds. As a test case, we took the anti-viral drug brivudine (BVDU), which also has anti-cancer activity, and defined ten interaction patterns using our tool PLIP. These patterns characterise BVDU’s interaction with its target s. Using PLIP we performed an in silico screen of all structural data currently available and identified the FDA approved malaria drug amodiaquine as a promising repositioning candidate. We validated our prediction by showing that amodiaquine suppresses chemoresistance in a multiple myeloma cancer cell line by inhibiting the chaperone function of the cancer target Hsp27. This work proves that PLIP interaction patterns are viable tools for computational repositioning and can provide search query information from a given drug and its target to identify structurally unrelated candidates, including drugs approved by the FDA, with a known safety and pharmacology profile. This approach has the potential to reduce costs and risks in drug development by predicting novel indications for known drugs and drug candidates.
Correcting transmission losses in short-wave infrared spatially offset Raman spectroscopy measurements to enable reduced fluorescence through-barrier detection
Authors: Hopkins R. J. , Lee L. , Shand N. C.
Published: September 2017

Spatially offset Raman spectroscopy (SORS) is a proven technique for sub-surface detection.
A cerium-based metal–organic framework having inherent oxidase-like activity applicable for colorimetric sensing of biothiols and aerobic oxidation of thiols
Authors: Dalapati Rana , Sakthivel Balasubramanian , Ghosalya Manoj K. , Dhakshinamoorthy Amarajothi , Biswas Shyam
Published: September 2017

A cerium-based MOF exhibits oxidase-like activity for colorimetric sensing of biothiols and aerobic oxidation of thiols.
Correction: Growth mechanism of ceria nanorods by precipitation at room temperature and morphology-dependent photocatalytic performance
Authors: Liu Zhao , Li Xiaojing , Mayyas Mohannad , Koshy Pramod , Hart Judy N. , Sorrell Charles C.
Published: September 2017

Correction for ‘Growth mechanism of ceria nanorods by precipitation at room temperature and morphology-dependent photocatalytic performance’ by Zhao Liu et al., CrystEngComm, 2017, 19, 4766–4776.
Effects of H2O- and O2-containing He carrier gases on the 206Pb/238U system bias and down-hole fractionation in LA-ICPMS of zircon
Authors: Allner Steffen , Koch Joachim , Jackson Simon E. , Günther Detlef
Published: September 2017

The effects of He + X (X = H2O or O2) carrier gases on the 206Pb/238U system bias and down-hole fractionation in LA-ICPMS of natural zircon and NIST SRM610 are reported.
A novel supramolecular preorganization route for improving g-C3N4/g-C3N4 metal-free homojunction photocatalysis
Authors: Liu Chuang , Dong Xiaoli , Hao Yuchen , Wang Xiuying , Ma Hongchao , Zhang Xiufang
Published: September 2017

Enhancing the novel g-C3N4/g-C3N4 metal-free homojunction photocatalysis: efficient solar energy harvesting and charge transfer.
High-performance ambipolar responses to oxidizing NO2 and reducing NH3 based on the self-assembled film of an amphiphilic tris(phthalocyaninato) europium complex
Authors: Wang Haoyuan , Kong Xia , Zhao Shuai , Wu Junshi , Li Xiyou , Chen Yanli
Published: September 2017

High-sensitive, quick-response room-temperature sensor to NO2 and NH3 is developed, based on QLS film of a new amphiphilic tris(phthalocyaninato) europium.
Raumlufttechnik: Höhere Raumluftfeuchte? Unbedingt!
Authors: Hugentobler Walter , Langholz Ralph
Published: September 2017

Zu trockene Raumluft birgt Gesundheitsrisiken. Durch angepasste Luftfeuchtigkeit und Lüftungstechnik könnte das Infektionsrisiko im Krankenhaus weiter verringert werden, sagen unsere Autoren. Doch das Potenzial wird nicht genutzt, in Normen und Richtlinien finden sich dazu nur pauschale Aussagen. Ein Plädoyer für höhere Untergrenzen der Luftfeuchtigkeit.
Infizierte Plattenosteosynthese
Authors: Gerlach Ulf-Joachim
Published: September 2017

Die Infektion nach Plattenosteosynthese stellt eine schwerwiegende Komplikation dar und muss konsequent behandelt werden. Das Infektrisiko steigt bei offenen Frakturen und dem Vorliegen systemischer Begleiterkrankungen. Bei der Frühinfektion ist die klinische Diagnose entscheidend. Die operative Versorgung ist zeitnah durchzuführen. Die Plattenosteosynthese kann bei stabiler Situation erhalten werden unter Wechsel der Platte nach erfolgtem radikalem Débridement, Lavage und Einlage lokaler Antibiotikumträger. Bei instabiler Osteosynthese ist auf eine Fixateur-externe-Stabilisierung umzusteigen. Die Therapie der chronischen Infektion nach Plattenosteosynthese ist aufwendiger, häufig mehrzeitig und multidisziplinär. Im 1. operativen Schritt ist das einliegende Osteosynthesematerial zu entfernen. Eine radikale Sequestrektomie und ein Débridement der infizierten Weichteile ist durchzuführen, die Stabilisierung erfolgt über einen externen Fixateur. Möglicherweise vorliegende Hautweichteildefekte sind zeitnah und stabil zu verschließen. Nach dauerhafter Infektberuhigung erfolgt der Knochendefektaufbau, entweder durch Spongiosaplastik oder bei größeren Defekten über einen Segmenttransport.
Infekt bei intramedullärem Implantat
Authors: Militz Matthias
Published: September 2017

Infektionen an langen Röhrenknochen und intramedullärem Implantat stellen eine besondere Herausforderung in der chirurgischen Behandlung dar. Der Vorteil der intramedullären Platzierung des Osteosynthesematerials schlägt im Falle einer Infektion in das Gegenteil um, da die Infektion in aller Regel den gesamten Markraum betrifft, in dem das Implantat platziert ist. Bei der operativen Therapie steht die konsequente Sequestrektomie mit Implantatentfernung im Vordergrund. Gerade bei Trümmerzonen im Frakturbereich kann die Sequestrektomie oft nur über einen offenen Zugang erreicht werden, die u. U. auch eine Segmentresektion beinhaltet. Für die Knochen- und Weichteilrekonstruktion ist nach der Infekteradikation die Optimierung der Perfusion zu prüfen. Die Stabilisierung im Sanierungsintervall mit einem Fixateur beeinträchtigt den Markraumzugang und sollte der definitiven Rekonstruktion vorbehalten bleiben. Temporär kann die Immobilisierung im Cast vorgenommen werden, am Femur hat sich die Behandlung mit einem Wechselnagel in unserem Therapiekonzept bewährt. Begleitend zu den chirurgischen Maßnahmen sind die interdisziplinäre Betreuung und die Antibiotikabehandlung entsprechend dem ABS-Prinzip umzusetzen. Infektionen an langen Röhrenknochen und intramedullärem Implantat stellen eine besondere Herausforderung in der chirurgischen Behandlung dar.
Nicht-konvulsiver Status epilepticus des Erwachsenen: Typen, Pathophysiologie, Epidemiologie, Ursachen und Diagnose
Authors: Rüegg Stephan
Published: September 2017

Der nicht-konvulsive Status epilepticus (NKSE) ist gekennzeichnet durch andauernde elektroklinische epileptische Aktivität oder durch eine Abfolge von epileptischen Anfällen, zwischen denen der Patient nicht zum Vorzustand zurückkehrt, und die ohne eindeutige tonische-klonische Entäußerungen einhergehen. Diese „stille“ Manifestation andauernder klinisch-neurologischer Symptome wie Aphasie, Verwirrung, etc. erschwert das Erkennen eines NKSE; oft ist der wichtigste Diagnoseschritt, überhaupt daran zu denken, dass die vorliegende Klinik auf einem NKSE beruhen könnte. Sicher nachgewiesen und bestätigt werden kann der NKSE nur durch eine unmittelbare EEG-Ableitung. In epidemiologischen Studien scheint der konvulsive Status epilepticus (KSE) häufiger (60 : 40 %) vorzukommen, doch dies ist fraglich, werden doch viele NKSE aufgrund der unspektakulären Manifestation verpasst. Pathophysiologisch spielen sich auf neuronaler Ebene dieselben Phänomene wie beim KSE ab, einfach nur nicht in den primären Motoneuronen. Die permanente Hyperexzitabilität kann die vom NKSE betroffenen Neuronen genauso schädigen. Hingegen fehlen die unmittelbar vital bedrohlichen sekundären pathophysiologischen Folgen des KSE (Lactat-Azidose, respiratorische Erschöpfung, Rhabdomyolyse, etc.) beim NKSE weitgehend. Doch auch dort können autonome Phänomene (Arrhythmien [Kammertachykardie oder Asystolie] und Atmungsprobleme) den Patienten akut lebensgefährlich gefährden. Die Ursachen für einen NKSE sind vielfältig und umfassen bei Patienten mit einer bekannten Epilepsie v. a. Medikationsprobleme (mangelnde Adhärenz, Interaktionen bei Zugabe anderer Medikamente); bei ihnen sowie denjenigen Betroffenen ohne bekannte Epilepsie kommen metabolische, toxische, strukturelle (Tumore, Blutungen, Ischämien), infektiöse, entzündliche und autoimmune Ursachen in Frage. Entsprechend breit sollte die Ursache für einen NKSE abgeklärt werden, da besonders bei den akuten symptomatischen Formen die Behandlung der Ursache mindestens so wichtig ist wie die anfallsbeendende Behandlung des NKSE.
Improving the accuracy of Møller-Plesset perturbation theory with neural networks
Authors: McGibbon Robert T. , Taube Andrew G. , Donchev Alexander G. , Siva Karthik , Hernández Felipe , Hargus Cory , Law Ka-Hei , Klepeis John L. , Shaw David E.
Published: September 2017

Noncovalent interactions are of fundamental importance across the disciplines of chemistry, materials science, and biology. Quantum chemical calculations on noncovalently bound complexes, which allow for the quantification of properties such as binding energies and geometries, play an essential role in advancing our understanding of, and building models for, a vast array of complex processes involving molecular association or self-assembly. Because of its relatively modest computational cost, second-order Møller-Plesset perturbation (MP2) theory is one of the most widely used methods in quantum chemistry for studying noncovalent interactions. MP2 is, however, plagued by serious errors due to its incomplete treatment of electron correlation, especially when modeling van der Waals interactions and π-stacked complexes. Here we present spin-network-scaled MP2 (SNS-MP2), a new semi-empirical MP2-based method for dimer interaction-energy calculations. To correct for errors in MP2, SNS-MP2 uses quantum chemical features of the complex under study in conjunction with a neural network to reweight terms appearing in the total MP2 interaction energy. The method has been trained on a new data set consisting of over 200 000 complete basis set (CBS)-extrapolated coupled-cluster interaction energies, which are considered the gold standard for chemical accuracy. SNS-MP2 predicts gold-standard binding energies of unseen test compounds with a mean absolute error of 0.04 kcal mol−1 (root-mean-square error 0.09 kcal mol−1), a 6- to 7-fold improvement over MP2. To the best of our knowledge, its accuracy exceeds that of all extant density functional theory- and wavefunction-based methods of similar computational cost, and is very close to the intrinsic accuracy of our benchmark coupled-cluster methodology itself. Furthermore, SNS-MP2 provides reliable per-conformation confidence intervals on the predicted interaction energies, a feature not available from any alternative method.
Internal energy dependence of the photodissociation dynamics of O3− using cryogenic photoelectron-photofragment coincidence spectroscopy
Authors: Shen Ben B. , Benitez Yanice , Lunny Katharine G. , Continetti Robert E.
Published: September 2017

Photoelectron-photofragment coincidence (PPC) spectra of ozonide, O3−, were measured at 388 nm (Ehν = 3.20 eV) using a newly constructed cryogenic octopole accumulation trap coupled to a PPC spectrometer. The photoelectron spectra reveal three processes consisting of a stable photodetachment channel, and two distinct photodissociation pathways yielding (1) O2 + O− or (2) O + O2−. The first photodissociation pathway is observed in the PPC spectra by photodetachment of the O− product by a second photon, and produces electronically excited O2(1Δg). The O2− product of the second photodissociation pathway undergoes autodetachment for O2−(2Πg, v″ > 4), a process greatly enhanced by vibrational excitation of the precursor O3−. Cooling anions thermalized at 300 K to <17 K in a cryogenic octopole accumulation trap essentially turns off this autodetachment pathway. The product kinetic energy distribution in coincidence with the autodetached electrons from O2−(v″ = 4) exhibits resolved features consistent with bend (ν2), asymmetric stretch (ν3) and a stretching combination band (ν1 + ν3) in the intermediate electronic state, illustrating the insights that can be gained from kinematically complete measurements. These results are discussed in the context of the low-lying excited states of O3−.
Influences of the geometry and acoustic parameter on acoustic radiation forces on three-layered nucleate cells
Authors: Wang Yuan-Yuan , Yao Jie , Wu Xue-Wei , Wu Da-Jian , Liu Xiao-Jun
Published: September 2017

Acoustic radiation forces (ARFs) on three-layered micro-shells (TLSs) are investigated using Mie scattering theory. The TLS is proposed to simulate a nucleate cell with nucleus, cytoplasm, and membrane. It is found that the existence of the inner core or outer shell greatly influences ARFs on nucleate cells. We focus on the influences of the geometry, acoustic parameters, and the surrounding medium on ARFs on TLSs. With increasing inner core radius or outer shell thickness, the ARF on the TLS shows a distinct increase. We find that the impedance of each layer of the TLS plays a dominant role with regard to the ARF, while the density and the sound velocity separately provide distinct modulations. In addition, it is found that the higher impedance of the surrounding medium induces larger ARF on the TLS. Our work may be beneficial for the acoustic manipulation of nucleate cells.
Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors
Authors: Fales B. Scott , Shu Yinan , Levine Benjamin G. , Hohenstein Edward G.
Published: September 2017

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.
Evolution of lithium clusters to superatomic Li3O+
Authors: Pauna Henri , Shi Xinying , Huttula Marko , Kokkonen Esko , Li Taohai , Luo Youhua , Lappalainen Jyrki , Zhang Meng , Cao Wei
Published: September 2017

Accurate knowledge of the oxidation stages of lithium is crucially important for developing next-generation Li-air batteries. The intermediate oxidation stages, however, differ in the bulk and cluster forms of lithium. In this letter, using first-principles calculations, we predict several reaction pathways leading to the formation of Li3O+ superatoms. Experimental results based on time-of-flight mass spectrometry and laser ablation of oxidized lithium bulk samples agreed well with our theoretical calculations. Additionally, the highest occupied molecular orbital-lowest unoccupied molecular orbital gap of Li3O+ was close to the energy released in one of these reaction paths, indicating that the superatom could act as a candidate charge-discharge unit.
Temporal binding function of dorsal CA1 is critical for declarative memory formation
Authors: Sellami Azza , Al Abed Alice Shaam , Brayda-Bruno Laurent , Etchamendy Nicole , Valério Stéphane , Oulé Marie , Pantaléon Laura , Lamothe Valérie , Potier Mylène , Bernard Katy , Jabourian Maritza , Herry Cyril , Mons Nicole , Piazza Pier-Vincenzo , Eichenbaum Howard , Marighetto Aline
Published: September 2017

Significance

Our ability to form declarative memories depends on the hippocampus, and this capacity degrades with age. To identify the critical determinants of this age-associated memory loss, we explored the relationships between two functions of the hippocampus known to be age-sensitive, temporal binding and relational organization. We found that (
i
) temporal binding relies on the activity of the dorsal (d)CA1 subfield across temporal gaps between events; and (
ii
) loss in this dCA1-dependent function, through ensuing disruption of relational organization, is the primary cause of declarative memory loss occurring in aging.
Mutation in human
CLPX
elevates levels of
δ-
aminolevulinate synthase and protoporphyrin IX to promote erythropoietic protoporphyria
Authors: Yien Yvette Y. , Ducamp Sarah , van der Vorm Lisa N. , Kardon Julia R. , Manceau Hana , Kannengiesser Caroline , Bergonia Hector A. , Kafina Martin D. , Karim Zoubida , Gouya Laurent , Baker Tania A. , Puy Hervé , Phillips John D. , Nicolas Gaël , Paw Barry H.
Published: September 2017

Significance

Although heme synthesis is ubiquitous, specific regulatory mechanisms couple heme production to cellular demand and environmental conditions. The importance of these regulatory mechanisms is highlighted by clinical variability in porphyrias caused by loss-of-function mutations in heme synthesis enzymes. Heme synthesis is also controlled by the mitochondrial AAA+ unfoldase ClpX, which participates in both heme-dependent degradation of δ-aminolevulinate synthase (ALAS) and ALAS activation. This study reports a human familial mutation in
CLPX
that contributes to erythropoietic protoporphyria (EPP) by partially inactivating CLPX. Reduced CLPX activity increases ALAS post-translational stability, causing pathological accumulation of protoporphyrin IX (PPIX) in human patients. Our results thus identify an additional gene that promotes PPIX overproduction and EPP and highlight the complex gene network contributing to disorders of heme metabolism.
Active molecular iodine photochemistry in the Arctic
Authors: Raso Angela R. W. , Custard Kyle D. , May Nathaniel W. , Tanner David , Newburn Matt K. , Walker Lawrence , Moore Ronald J. , Huey L. G. , Alexander Liz , Shepson Paul B. , Pratt Kerri A.
Published: September 2017

Significance

We report here the first measurements of molecular iodine (I
2
) in the Arctic atmosphere and iodide (I
−
) in the Arctic snowpack. Although iodine chemistry is expected to have significant impacts on Arctic atmospheric ozone destruction and new particle production, sparse measurements of atmospheric iodine have limited our ability to examine sources and impacts. We show, through sunlit and artificially irradiated snowpack experiments, that the coastal Arctic snowpack is capable of photochemical production and release of I
2
to the boundary layer. This is supported by enrichment of the snowpack in I
−
compared with that expected from sea spray influence alone. Through photochemical modeling, we demonstrate that, at observed I
2
levels, snowpack production can have a significant impact on Arctic atmospheric chemistry.
Combined circulating tumor DNA and protein biomarker-based liquid biopsy for the earlier detection of pancreatic cancers
Authors: Cohen Joshua D. , Javed Ammar A. , Thoburn Christopher , Wong Fay , Tie Jeanne , Gibbs Peter , Schmidt C. Max , Yip-Schneider Michele T. , Allen Peter J. , Schattner Mark , Brand Randall E. , Singhi Aatur D. , Petersen Gloria M. , Hong Seung-Mo , Kim Song Cheol , Falconi Massimo , Doglioni Claudio , Weiss Matthew J. , Ahuja Nita , He Jin , Makary Martin A. , Maitra Anirban , Hanash Samir M. , Dal Molin Marco , Wang Yuxuan , Li Lu , Ptak Janine , Dobbyn Lisa , Schaefer Joy , Silliman Natalie , Popoli Maria , Goggins Michael G. , Hruban Ralph H. , Wolfgang Christopher L. , Klein Alison P. , Tomasetti Cristian , Papadopoulos Nickolas , Kinzler Kenneth W. , Vogelstein Bert , Lennon Anne Marie
Published: September 2017

Significance

Few patients with pancreatic cancer survive longer than 5 y, in part because most patients are identified only after their disease has progressed to an advanced stage. In this study, we show how combining mutations in circulating tumor DNA (ctDNA) with protein markers can result in a screening test with improved sensitivity while retaining specificity. The combination of the ctDNA and protein markers was superior to any single marker. Moreover, the combination detected nearly two-thirds of pancreatic cancers that had no evidence of distant metastasis at the time of surgical resection. The strategy may represent an approach to detect cancers of many types at an earlier stage.