bluuebunny/crossref_metadata_2025 huggingface dataset:
Risk Factors for Surgical Site Infections Following Anterior Cruciate Ligament Reconstruction
Authors: Murphy Michael V. , Du Dongyi (Tony) , Hua Wei , Cortez Karoll J. , Butler Melissa G. , Davis Robert L. , DeCoster Thomas A. , Johnson Laura , Li Lingling , Nakasato Cynthia , Nordin James D. , Ramesh Mayur , Schum Michael , Von Worley Ann , Zinderman Craig , Platt Richard , Klompas Michael
Published: April 2016

OBJECTIVE

To determine the effect of graft choice (allograft, bone-patellar tendon-bone autograft, or hamstring autograft) on deep tissue infections following anterior cruciate ligament (ACL) reconstructions.

DESIGN

Retrospective cohort study.

SETTING AND POPULATION

Patients from 6 US health plans who underwent ACL reconstruction from January 1, 2000, through December 31, 2008.

METHODS

We identified ACL reconstructions and potential postoperative infections using claims data. A hierarchical stratified sampling strategy was used to identify patients for medical record review to confirm ACL reconstructions and to determine allograft vs autograft tissue implanted, clinical characteristics, and infection status. We estimated infection rates overall and by graft type. We used logistic regression to assess the association between infections and patients’ demographic characteristics, comorbidities, and choice of graft.

RESULTS

On review of 1,452 medical records, we found 55 deep wound infections. With correction for sampling weights, infection rates varied by graft type: 0.5% (95% CI, 0.3%-0.8%) with allografts, 0.6% (0.1%–1.5%) with bone-patellar tendon-bone autografts, and 2.5% (1.9%–3.1%) with hamstring autograft. After adjusting for potential confounders, we found an increased infection risk with hamstring autografts compared with allografts (odds ratio, 5.9; 95% CI, 2.8–12.8). However, there was no difference in infection risk among bone-patellar tendon-bone autografts vs allografts (odds ratio, 1.2; 95% CI, 0.3–4.8).

CONCLUSIONS

The overall risk for deep wound infections following ACL reconstruction is low but it does vary by graft type. Infection risk was highest in hamstring autograft recipients compared with allograft recipients and bone-patellar tendon-bone autograft recipients.

Infect Control Hosp Epidemiol2016;37:827–833
The relationship between diet and body mass in terrestrial mammals
Authors: Pineda-Munoz Silvia , Evans Alistair R. , Alroy John
Published: April 2016

Diet and body mass are highly important factors in mammalian ecology, and they have also proven to be powerful paleoecological indicators. Our previous research has proposed a new classification scheme for mammals with more dietary divisions that emphasizes the primary resource in a given diet. We analyzed a database summarizing the dietary preferences of 139 species of marsupial and placental terrestrial mammals (including 14 orders) and their average body masses in order to explore whether this new classification better highlights ecomorphological differences between species. Additionally, the dietary diversity of every species in the data set was quantified by applying the inverse Simpson index to stomach content percentages. We observed a decrease in maximum dietary diversity with increasing body mass. Having lower requirements for energy and nutrients per unit of body weight or ecological advantages such as larger home ranges allows larger mammals to feed on less nutritive feeding resources (i.e., structural plant material). Our results also suggest that body-size ranges are different across dietary specializations. Smaller mammals (<1 kg) are mainly insectivores, granivores, or mixed feeders, while bigger animals (>30 kg) are usually either carnivores or herbivores that feed specifically on grasses and leaves. The medium-size range (1–30 kg) is mostly composed of frugivorous species that inhabit tropical and subtropical rain forests. Thus, the near absence of medium-sized mammals in open environments such as savannas can be linked to the decreasing density of fruit trees needed to support a pure frugivorous diet year-round. In other words, seasonality of precipitation prevents species from specializing on a totally frugivorous diet. Our results suggest that this new classification scheme correlates well with body mass, one of the most studied morphological variables in paleoecology and ecomorphology. Therefore, the classification should serve as a useful basis for future paleoclimatological studies.
The Bright Side of the Economic Crisis: The Attribution of Political Responsibilities in Hard Times
Authors: Cordero Guillermo , Lago Ignacio
Published: April 2016

We examine the impact of the current economic crisis on the accuracy of responsibility attribution between levels of government within states. Using individual-level data from Spain, we show that learning about responsibility attribution depends on the saliency of the issue (in our study, unemployment) and economic self-interest. The (unintended) positive consequence of economic crisis is that citizens are now more able to accurately attribute the responsibility for political decisions than some years ago. Learning is particularly significant among those individuals more affected by the economic crisis.
Judicial Independence and Political Uncertainty: How the Risk of Override Affects the Court of Justice of the EU
Authors: Larsson Olof , Naurin Daniel
Published: April 2016

There is broad agreement in the literature that international courts (ICs) make decisions with bounded discretion in relation to state governments. However, the scope of this discretion, and the determinants of its boundaries, are highly contested. In particular, the central mechanism in separation-of-powers models of judicial politics—the possibility of legislative override—has raised controversy. We argue that the uncertainty that judges face regarding the political reactions to their decisions has important and undertheorized implications for their behavior. On the one hand, cautious judges are likely to be attentive to signals that contain information about the probability of an unfavorable override. On the other hand, misjudgments of the political risks are likely to be made. Thus, the possibility of override is a significant factor affecting judicial behavior, but it is also a fairly blunt mechanism for balancing the independence and accountability of courts. The empirical study focuses on the Court of Justice of the European Union (CJEU), which has long been at the center of theory development regarding the legalization of world politics and the rise of international courts. The results demonstrate a strong correlation between the CJEU's rulings and the political signals it receives, in a pattern that goes beyond legal merit, and that fits with the override mechanism. State governments are crucial parts of the broader audience that defines the political boundaries of judicial discretion.
Mild protein hydrolysation of lactose-free milk further reduces milk-related gastrointestinal symptoms
Authors: Turpeinen Anu , Kautiainen Hanna , Tikkanen Marja-Leena , Sibakov Timo , Tossavainen Olli , Myllyluoma Eveliina
Published: April 2016

Gastrointestinal symptoms associated with milk are common. Besides lactose, milk proteins may cause symptoms in sensitive individuals. We have developed a method for mild enzymatic hydrolysation of milk proteins and studied the effects of hydrolysed milk on gastrointestinal symptoms in adults with a self-diagnosed sensitive stomach. In a double blind, randomised placebo-controlled study, 97 subjects consumed protein-hydrolysed lactose-free milk or commercially available lactose-free milk for 10 d. Frequency of gastrointestinal symptoms during the study period was reported and a symptom score was calculated. Rumbling and flatulence decreased significantly in the hydrolysed milk group (P < 0·05). Also, the total symptom score was lower in subjects who consumed hydrolysed milk (P < 0·05). No difference between groups was seen in abdominal pain (P = 0·47) or bloating (P = 0·076). The results suggest that mild enzymatic protein hydrolysation may decrease gastrointestinal symptoms in adults with a sensitive stomach.
Analytical results for nonlinear Compton scattering in short intense laser pulses
Authors: Seipt Daniel , Kharin Vasily , Rykovanov Sergey , Surzhykov Andrey , Fritzsche Stephan
Published: April 2016

We study in detail the strong-field QED process of nonlinear Compton scattering in short intense plane wave laser pulses of circular polarization. Our main focus is placed on how the spectrum of the backscattered laser light depends on the shape and duration of the initial short intense pulse. Although this pulse shape dependence is very complicated and highly nonlinear, and has never been addressed explicitly, our analysis reveals that all the dependence on the laser pulse shape is contained in a class of three-parameter master integrals. Here we present completely analytical expressions for the nonlinear Compton spectrum in terms of these master integrals. Moreover, we analyse the universal behaviour of the shape of the spectrum for very high harmonic lines.
RNA structure through multidimensional chemical mapping
Authors: Tian Siqi , Das Rhiju
Published: April 2016

The discoveries of myriad non-coding RNA molecules, each transiting through multiple flexible states in cells or virions, present major challenges for structure determination. Advances in high-throughput chemical mapping give new routes for characterizing entire transcriptomesin vivo, but the resulting one-dimensional data generally remain too information-poor to allow accuratede novostructure determination. Multidimensional chemical mapping (MCM) methods seek to address this challenge. Mutate-and-map (M2), RNA interaction groups by mutational profiling (RING-MaP and MaP-2D analysis) and multiplexed •OH cleavage analysis (MOHCA) measure how the chemical reactivities of every nucleotide in an RNA molecule change in response to modifications at every other nucleotide. A growing body ofin vitroblind tests and compensatory mutation/rescue experiments indicate that MCM methods give consistently accurate secondary structures and global tertiary structures for ribozymes, ribosomal domains and ligand-bound riboswitch aptamers up to 200 nucleotides in length. Importantly, MCM analyses provide detailed information on structurally heterogeneous RNA states, such as ligand-free riboswitches that are functionally important but difficult to resolve with other approaches. The sequencing requirements of currently available MCM protocols scale at least quadratically with RNA length, precluding general application to transcriptomes or viral genomes at present. We propose a modify-cross-link-map (MXM) expansion to overcome this and other current limitations to resolving thein vivo ‘RNA structurome’.
Conditioned by Race: How Race and Religion Intersect to Affect Candidate Evaluations
Authors: McLaughlin Bryan , Thompson Bailey A.
Published: April 2016

While it is becoming increasingly clear that religious cues influence voter evaluations in the United States, work examining religious cues has largely overlooked the conditioning role of race. We employed a 2 × 2 (White candidate vs. Black candidate) × (racial cues vs. no racial cues) online experiment with a national sample (N= 397; 56% white, 46% black) where participants were exposed to a fictitious congressional candidate's webpage. Results show that White participants expected the religious candidate to be more conservative, regardless of race, while Black participants did not perceive a difference in ideology between the religious and non-religious Black candidates. Additionally, when it comes to candidate favorability, religious cues matter more to White participants, while racial cues are most important to Black participants. These findings provide evidence that religious and racial cues activate different assumptions among White and Black citizens.
The use of nuclear weapons and human rights
Authors: Casey-Maslen Stuart
Published: April 2016

International human rights law is an as-yet underused branch of international law when assessing the legality of nuclear weapons and advocating for their elimination. It offers a far greater range of implementation mechanisms than does international humanitarian law (IHL), and arguably strengthens the protections afforded to civilians and combatants under IHL, particularly in non-international armed conflict. Of particular relevance are the rights to life, to humane treatment, to health and to a healthy environment, associated with the right to a remedy for violations of any human rights.
Resilienzprozesse bei hochbelasteten Kindern psychisch kranker Eltern
Authors: Pretis Manfred , Dimova Aleksandra
Published: April 2016

Zusammenfassung. Die Studie erhebt vorhandene Resilienzfaktoren bei Hochrisikokindern psychisch kranker Eltern. 123 Mütter und 29 Väter mit psychiatrischen Diagnosen (F60.3: 57,7 %) wurden mit ihren Kindern (n = 125, Durchschnittsalter 87,7 Monate) durch Jugendämter an einen interdisziplinären Screeningdienst überwiesen, um mögliche Kindeswohlgefährdungen abzuklären, auf der Basis von 23 evidenzbasierten Resilienzmerkmalen. Verfügbare und in Anspruch genommene Hilfen für das Kind selbst, gefolgt von Kontaktmöglichkeiten zu nicht-auffälligen Peers und Selbsthilfepotentialen, wurden als häufigste Schutzfaktoren vonseiten der Kinder identifiziert. Die Inanspruchnahme von Unterstützung durch die Eltern konnte zwar als Unterstützung für das Kind angesehen werden, unterlag jedoch hoher Bewertungsunsicherheit. Eine ausgeprägte elterliche Symptomatik, ein „schwieriges Temperament“ bzw. Probleme beim kindlichen Durchhaltevermögen wurden als Hauptbelastungen beobachtet. Je jünger die Kinder beim Screening waren, desto eher verfügten sie über Ressourcen. Je eher bei Müttern eine Diagnose F70 vorlag oder beide Elternteile erkrankt waren, desto geringer wurden Resilienzfaktoren eingeschätzt. Die Daten verweisen darauf, dass Hilfsangebote so früh wie möglich organisiert werden und auch auf stabile Inanspruchnahme von Hilfe durch Eltern abzielen sollten.
p53 downregulates the Fanconi anaemia DNA repair pathway
Authors: Jaber Sara , Toufektchan Eléonore , Lejour Vincent , Bardot Boris , Toledo Franck
Published: April 2016

Germline mutations affecting telomere maintenance or DNA repair may, respectively, cause dyskeratosis congenita or Fanconi anaemia, two clinically related bone marrow failure syndromes. Mice expressing p53Δ31, a mutant p53 lacking the C terminus, model dyskeratosis congenita. Accordingly, the increased p53 activity in p53Δ31/Δ31 fibroblasts correlated with a decreased expression of 4 genes implicated in telomere syndromes. Here we show that these cells exhibit decreased mRNA levels for additional genes contributing to telomere metabolism, but also, surprisingly, for 12 genes mutated in Fanconi anaemia. Furthermore, p53Δ31/Δ31 fibroblasts exhibit a reduced capacity to repair DNA interstrand crosslinks, a typical feature of Fanconi anaemia cells. Importantly, the p53-dependent downregulation of Fanc genes is largely conserved in human cells. Defective DNA repair is known to activate p53, but our results indicate that, conversely, an increased p53 activity may attenuate the Fanconi anaemia DNA repair pathway, defining a positive regulatory feedback loop.
Capillarity ion concentration polarization as spontaneous desalting mechanism
Authors: Park Sungmin , Jung Yeonsu , Son Seok Young , Cho Inhee , Cho Youngrok , Lee Hyomin , Kim Ho-Young , Kim Sung Jae
Published: April 2016

To overcome a world-wide water shortage problem, numerous desalination methods have been developed with state-of-the-art power efficiency. Here we propose a spontaneous desalting mechanism referred to as the capillarity ion concentration polarization. An ion-depletion zone is spontaneously formed near a nanoporous material by the permselective ion transportation driven by the capillarity of the material, in contrast to electrokinetic ion concentration polarization which achieves the same ion-depletion zone by an external d.c. bias. This capillarity ion concentration polarization device is shown to be capable of desalting an ambient electrolyte more than 90% without any external electrical power sources. Theoretical analysis for both static and transient conditions are conducted to characterize this phenomenon. These results indicate that the capillarity ion concentration polarization system can offer unique and economical approaches for a power-free water purification system.
Predegenerated Schwann cells–a novel prospect for cell therapy for glaucoma: neuroprotection, neuroregeneration and neuroplasticity
Authors: Smedowski Adrian , Liu Xiaonan , Pietrucha-Dutczak Marita , Matuszek Iwona , Varjosalo Markku , Lewin-Kowalik Joanna
Published: April 2016

Glaucoma is an optic neuropathy that leads to irreversible blindness. Because the current therapies are not sufficient to protect against glaucoma-induced visual impairment, new treatment approaches are necessary to prevent disease progression. Cell transplantation techniques are currently considered to be among the most promising opportunities for nervous system damage treatment. The beneficial effects of undifferentiated cells have been investigated in experimental models of glaucoma, however experiments were accompanied by various barriers, which would make putative treatment difficult or even impossible to apply in a clinical setting. The novel therapy proposed in our study creates conditions to eliminate some of the identified barriers described for precursor cells transplantation and allows us to observe direct neuroprotective and pro-regenerative effects in ongoing optic neuropathy without additional modifications to the transplanted cells. We demonstrated that the proposed novel Schwann cell therapy might be promising, effective and easy to apply and is safer than the alternative cell therapies for the treatment of glaucoma.
Amino Compounds as Inhibitors of De Novo Synthesis of Chlorobenzenes
Authors: Wang Si-Jia , He Pin-Jing , Lu Wen-Tao , Shao Li-Ming , Zhang Hua
Published: April 2016

The inhibitory effects of four amino compounds on the formation of chlorobenzenes (CBzs) - dioxin precursors and indicators, and the inhibitory mechanisms were explored. The results show NH4H2PO4 can decrease the total yields of CBzs (1,2di-CBz, 1,3di-CBz, 1,4di-CBz, penta-CBz and hexa-CBz) by 98.1%±1.6% and 96.1%±0.7% under air and nitrogen flow. The inhibitory effects indicated by the total yields of CBzs follow the order NH4H2PO4 > NH4HF2 > (NH4)2SO4 > NH4Br under air flow and NH4H2PO4 ≈ (NH4)2SO4 ≈ NH4HF2 >NH4Br under nitrogen flow. The inhibition mechanism revealed by thermal analysis that CuCl2 was converted to CuPO3 by reacting with NH4H2PO4 below 200 °C, which can block the transfer of chlorine and formation of C–Cl bonds at 350 °C. The effects of the other three inhibitors were weaker because their reactions with CuCl2, which form other copper compounds, and the reaction of CuCl2 with carbon, which forms C–Cl bonds, were almost simultaneous and competitive. Oxygen influenced the yield of CBzs obviously, and the total yield of five CBzs sharply increased with oxygen. Because of their high efficiency, low environmental impact, low cost, and availability, amino compounds - especially NH4H2PO4 - can be utilized as inhibitors of CBzs during incineration.
Disentangling effects of abiotic factors and biotic interactions on cross-taxon congruence in species turnover patterns of plants, moths and beetles
Authors: Duan Meichun , Liu Yunhui , Yu Zhenrong , Baudry Jacques , Li Liangtao , Wang Changliu , Axmacher Jan C.
Published: April 2016

High cross-taxon congruence in species diversity patterns is essential for the use of surrogate taxa in biodiversity conservation, but presence and strength of congruence in species turnover patterns and the relative contributions of abiotic environmental factors and biotic interaction towards this congruence, remain poorly understood. In our study, we used variation partitioning in multiple regressions to quantify cross-taxon congruence in community dissimilarities of vascular plants, geometrid and arciinid moths and carabid beetles, subsequently investigating their respective underpinning by abiotic factors and biotic interactions. Significant cross-taxon congruence observed across all taxon pairs was linked to their similar responses towards elevation change. Changes in the vegetation composition were closely linked to carabid turnover, with vegetation structure and associated microclimatic conditions proposed causes of this link. In contrast, moth assemblages appeared to be dominated by generalist species whose turnover was weakly associated with vegetation changes. Overall, abiotic factors exerted a stronger influence on cross-taxon congruence across our study sites than biotic interactions. The weak congruence in turnover observed particularly between plants and moths highlights the importance of multi-taxon approaches based on groupings of taxa with similar turnovers, rather than the use of single surrogate taxa or environmental proxies, in biodiversity assessments.
DNA damage regulation and its role in drug-related phenotypes in the malaria parasites
Authors: Gupta Devendra Kumar , Patra Alok Tanala , Zhu Lei , Gupta Archana Patkar , Bozdech Zbynek
Published: April 2016

DNA of malaria parasites, Plasmodium falciparum, is subjected to extraordinary high levels of genotoxic insults during its complex life cycle within both the mosquito and human host. Accordingly, most of the components of DNA repair machinery are conserved in the parasite genome. Here, we investigated the genome-wide responses of P. falciparum to DNA damaging agents and provided transcriptional evidence of the existence of the double strand break and excision repair system. We also showed that acetylation at H3K9, H4K8 and H3K56 play a role in the direct and indirect response to DNA damage induced by an alkylating agent, methyl methanesulphonate (MMS). Artemisinin, the first line antimalarial chemotherapeutics elicits a similar response compared to MMS which suggests its activity as a DNA damaging agent. Moreover, in contrast to the wild-type P. falciparum, two strains (Dd2 and W2) previously shown to exhibit a mutator phenotype, fail to induce their DNA repair upon MMS-induced DNA damage. Genome sequencing of the two mutator strains identified point mutations in 18 DNA repair genes which may contribute to this phenomenon.
Structural and activity characterization of human PHPT1 after oxidative modification
Authors: Martin Daniel R. , Dutta Priyanka , Mahajan Shikha , Varma Sameer , Stevens Stanley M.
Published: April 2016

Phosphohistidine phosphatase 1 (PHPT1), the only known phosphohistidine phosphatase in mammals, regulates phosphohistidine levels of several proteins including those involved in signaling, lipid metabolism, and potassium ion transport. While the high-resolution structure of human PHPT1 (hPHPT1) is available and residues important for substrate binding and catalytic activity have been reported, little is known about post-translational modifications that modulate hPHPT1 activity. Here we characterize the structural and functional impact of hPHPT1 oxidation upon exposure to a reactive oxygen species, hydrogen peroxide (H2O2). Specifically, liquid chromatography-tandem mass spectrometry was used to quantify site-specific oxidation of redox-sensitive residues of hPHPT1. Results from this study revealed that H2O2 exposure induces selective oxidation of hPHPT1 at Met95, a residue within the substrate binding region. Explicit solvent molecular dynamics simulations, however, predict only a minor effect of Met95 oxidation in the structure and dynamics of the apo-state of the hPHPT1 catalytic site, suggesting that if Met95 oxidation alters hPHPT1 activity, then it will do so by altering the stability of an intermediate state. Employing a novel mass spectrometry-based assay, we determined that H2O2–induced oxidation does not impact hPHPT1 function negatively; a result contrary to the common conception that protein oxidation is typically a loss-of-function modification.
Modelling intracellular competition for calcium: kinetic and thermodynamic control of different molecular modes of signal decoding
Authors: Antunes Gabriela , Roque Antonio C. , Simoes de Souza Fabio M.
Published: April 2016

Frequently, a common chemical entity triggers opposite cellular processes, which implies that the components of signalling networks must detect signals not only through their chemical natures, but also through their dynamic properties. To gain insights on the mechanisms of discrimination of the dynamic properties of cellular signals, we developed a computational stochastic model and investigated how three calcium ion (Ca2+)-dependent enzymes (adenylyl cyclase (AC), phosphodiesterase 1 (PDE1), and calcineurin (CaN)) differentially detect Ca2+ transients in a hippocampal dendritic spine. The balance among AC, PDE1 and CaN might determine the occurrence of opposite Ca2+-induced forms of synaptic plasticity, long-term potentiation (LTP) and long-term depression (LTD). CaN is essential for LTD. AC and PDE1 regulate, indirectly, protein kinase A, which counteracts CaN during LTP. Stimulations of AC, PDE1 and CaN with artificial and physiological Ca2+ signals demonstrated that AC and CaN have Ca2+ requirements modulated dynamically by different properties of the signals used to stimulate them, because their interactions with Ca2+ often occur under kinetic control. Contrarily, PDE1 responds to the immediate amplitude of different Ca2+ transients and usually with the same Ca2+ requirements observed under steady state. Therefore, AC, PDE1 and CaN decode different dynamic properties of Ca2+ signals.
Phonon-mediated generation of quantum correlations between quantum dot qubits
Authors: Krzywda Jan , Roszak Katarzyna
Published: April 2016

We study the generation of quantum correlations between two excitonic quantum dot qubits due to their interaction with the same phonon environment. Such generation results from the fact that during the pure dephasing process at finite temperatures, each exciton becomes entangled with the phonon environment. We find that for a wide range of temperatures quantum correlations are created due to the interaction. The temperature-dependence of the level of correlations created displays a trade-off type behaviour; for small temperatures the phonon-induced distrubance of the qubit states is too small to lead to a distinct change of the two-qubit state, hence, the level of created correlations is small, while for large temperatures the pure dephasing is not accompanied by the creation of entanglement between the qubits and the environment, so the environment cannot mediate qubit-qubit quantum correlations.
Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors
Authors: Kuenemann Mélaine A. , Labbé Céline M. , Cerdan Adrien H. , Sperandio Olivier
Published: April 2016

Protein-protein interactions (PPIs) play vital roles in life and provide new opportunities for therapeutic interventions. In this large data analysis, 3,300 inhibitors of PPIs (iPPIs) were compared to 17 reference datasets of collectively ~566,000 compounds (including natural compounds, existing drugs, active compounds on conventional targets, etc.) using a chemoinformatics approach. Using this procedure, we showed that comparable classes of PPI targets can be formed using either the similarity of their ligands or the shared properties of their binding cavities, constituting a proof-of-concept that not only can binding pockets be used to group PPI targets, but that these pockets certainly condition the properties of their corresponding ligands. These results demonstrate that matching regions in both chemical space and target space can be found. Such identified classes of targets could lead to the design of PPI-class-specific chemical libraries and therefore facilitate the development of iPPIs to the stage of drug candidates.
Molecular Dynamics Simulations Reveal the Mechanisms of Allosteric Activation of Hsp90 by Designed Ligands
Authors: Vettoretti Gerolamo , Moroni Elisabetta , Sattin Sara , Tao Jiahui , Agard David A. , Bernardi Anna , Colombo Giorgio
Published: April 2016

Controlling biochemical pathways through chemically designed modulators may provide novel opportunities to develop therapeutic drugs and chemical tools. The underlying challenge is to design new molecular entities able to act as allosteric chemical switches that selectively turn on/off functions by modulating the conformational dynamics of their target protein. We examine the origins of the stimulation of ATPase and closure kinetics in the molecular chaperone Hsp90 by allosteric modulators through atomistic molecular dynamics (MD) simulations and analysis of protein-ligand interactions. In particular, we focus on the cross-talk between allosteric ligands and protein conformations and its effect on the dynamic properties of the chaperone’s active state. We examine the impact of different allosteric modulators on the stability, structural and internal dynamics properties of Hsp90 closed state. A critical aspect of this study is the development of a quantitative model that correlates Hsp90 activation to the presence of a certain compound, making use of information on the dynamic adaptation of protein conformations to the presence of the ligand, which allows to capture conformational states relevant in the activation process. We discuss the implications of considering the conformational dialogue between allosteric ligands and protein conformations for the design of new functional modulators.
Age-specific percentile-based reference curve of serum procalcitonin concentrations in Japanese preterm infants
Authors: Fukuzumi Noriko , Osawa Kayo , Sato Itsuko , Iwatani Sota , Ishino Ruri , Hayashi Nobuhide , Iijima Kazumoto , Saegusa Jun , Morioka Ichiro
Published: April 2016

Procalcitonin (PCT) levels are elevated early after birth in newborn infants; however, the physiological features and reference of serum PCT concentrations have not been fully studied in preterm infants. The aims of the current study were to establish an age-specific percentile-based reference curve of serum PCT concentrations in preterm infants and determine the features. The PCT concentration peaked in infants at 1 day old and decreased thereafter. At 1 day old, serum PCT concentrations in preterm infants <34 weeks’ gestational age were higher than those in late preterm infants between 34 and 36 weeks’ gestational age or term infants ≥37 weeks’ gestational age. Although the 50-percentile value in late preterm and term infants reached the adult normal level (0.1 ng/mL) at 5 days old, it did not in preterm infants. It took 9 weeks for preterm infants to reach it. Serum PCT concentrations at onset in late-onset infected preterm infants were over the 95-percentile value. We showed that the physiological feature in preterm infants was significantly different from that in late preterm infants, even in those <37 weeks’ gestational age. To detect late-onset bacterial infection and sepsis, an age-specific percentile-based reference curve may be useful in preterm infants.
Circular polarization sensitive absorbers based on graphene
Authors: Yang Kunpeng , Wang Min , Pu Mingbo , Wu Xiaoyu , Gao Hui , Hu Chenggang , Luo Xiangang
Published: April 2016

It is well known that the polarization of a linearly polarized (LP) light would rotate after passing through a single layer graphene under the bias of a perpendicular magnetostatic field. Here we show that a corresponding phase shift could be expected for circularly polarized (CP) light, which can be engineered to design the circular polarization sensitive devices. We theoretically validate that an ultrathin graphene-based absorber with the thickness about λ/76 can be obtained, which shows efficient absorption >90% within incident angles of ±80°. The angle-independent phase shift produced by the graphene is responsible for the nearly omnidirectional absorber. Furthermore, a broadband absorber in frequencies ranging from 2.343 to 5.885 THz with absorption over 90% is designed by engineering the dispersion of graphene.
Granuphilin exclusively mediates functional granule docking to the plasma membrane
Authors: Mizuno Kouichi , Fujita Takuji , Gomi Hiroshi , Izumi Tetsuro
Published: April 2016

In regulated exocytosis, it is generally assumed that vesicles must stably “dock” at the plasma membrane before they are primed to become fusion-competent. However, recent biophysical analyses in living cells that visualize fluorescent secretory granules have revealed that exocytic behaviors are not necessarily uniform: some granules beneath the plasma membrane are resistant to Ca2+ -triggered release, while others are accelerated to fuse without a pause for stable docking. These findings suggest that stable docking is unnecessary and can even be inhibitory or nonfunctional, for fusion. Consistently, pancreatic β cells deficient in the Rab27 effector, granuphilin, lack insulin granules directly attached to the plasma membrane in electron micrographs but nevertheless exhibit augmented exocytosis. Here we directly compare the exocytic behaviors between granuphilin-positive and -negative insulin granules. Although granuphilin makes granules immobile and fusion-reluctant beneath the plasma membrane, those granuphilin-positive, docked granules release a portion of granuphilin upon fusion and fuse at a frequency and time course similar to those of granuphilin-negative undocked granules. Furthermore, granuphilin forms a 180-nm cluster at the site of each docked granule, along with granuphilin-interacting Rab27a and Munc18-1 clusters. These findings indicate that granuphilin is an exclusive component of the functional and fusion-inhibitory docking machinery of secretory granules.
Eplerenone restores 24-h blood pressure circadian rhythm and reduces advanced glycation end-products in rhesus macaques with spontaneous hypertensive metabolic syndrome
Authors: Zhang Yan , Zheng Wen , Liu Yuli , Wang Jue , Peng Ying , Shang Haibao , Hou Ning , Hu Xiaomin , Ding Yi , Xiao Yao , Wang Can , Zeng Fanxin , Mao Jiaming , Zhang Jun , Ma Dongwei , Sun Xueting , Li Chuanyun , Xiao Rui-Ping , Zhang Xiuqin
Published: April 2016

Hypertension is often associated with metabolic syndrome (MetS) and serves as a risk factor of MetS and its complications. Blood pressure circadian rhythm in hypertensive patients has been suggested to contribute to cardiovascular consequences and organ damage of hypertension. But circadian changes of BP and their response to drugs have not been clearly investigated in non-human primates (NHPs) of MetS with hypertension. Here, we identified 16 elderly, hypertensive MetS rhesus monkeys from our in-house cohort. With implanted telemetry, we investigate BP changes and its circadian rhythm, together with the effect of antihypertensive drugs on BP and its diurnal fluctuation. MetS hypertensive monkeys displayed higher BP, obesity, glucose intolerance and dyslipidemia. We also confirmed impaired 24-h BP circadian rhythm in MetS hypertensive monkeys. Importantly, Eplerenone, a mineralocorticoid receptor blocker, exerts multiple beneficial effects in MetS hypertensive monkeys, including BP reduction, 24-h BP circadian rhythm restoration and decreased plasma concentration of inflammation factors and advanced glycation end-products. In summary, we identified a naturally-developed hypertensive MetS NHP model, which is of great value in the studies on pathogenesis of MetS-associated hypertension and development of novel therapeutic strategies. We also provided multiple novel mechanistic insights of the beneficial effect of Eplerenone on MetS with hypertension.
Land claim and loss of tidal flats in the Yangtze Estuary
Authors: Chen Ying , Dong Jinwei , Xiao Xiangming , Zhang Min , Tian Bo , Zhou Yunxuan , Li Bo , Ma Zhijun
Published: April 2016

Tidal flats play a critical role in supporting biodiversity and in providing ecosystem services but are rapidly disappearing because of human activities. The Yangtze Estuary is one of the world’s largest alluvial estuaries and is adjacent to the most developed economic zone in China. Using the Yangtze Estuary as a study region, we developed an automatic algorithm to estimate tidal flat areas based on the Land Surface Water Index and the Normalized Difference Vegetation Index. The total area of tidal flats in the Yangtze Estuary has decreased by 36% over the past three decades, including a 38% reduction in saltmarshes and a 31% reduction in barren mudflats. Meanwhile, land claim has accumulated to 1077 km2, a value that exceeds the area of the remaining tidal flats. We divided the Yangtze Estuary into Shanghai and Jiangsu areas, which differ in riverine sediment supply and tidal flat management patterns. Although land claim has accelerated in both areas, the decline in tidal flat area has been much greater in Jiangsu than in Shanghai because of abundant supplies of sediment and artificial siltation in the latter area. The results highlight the need for better coastal planning and management based on tidal flat dynamics.
An ionic liquid route to prepare copper sulphide nanocrystals aiming at photocatalytic applications
Authors: Estrada Ana C. , Silva Fábio M. , Soares Sofia F. , Coutinho João A. P. , Trindade Tito
Published: April 2016

Copper sulphide nanocrystals of different phases and exhibiting distinct optical properties have been preparedviathermolysis of single-molecule precursors in ionic liquids aiming at photocatalytic applications.
PCL–F68–PCL/PLGA–PEG–PLGA mixed micelles mediated delivery of mitoxantrone for reversing multidrug resistant in breast cancer
Authors: Cai Yuee , Wang Shengpeng , Wu Minghui , Tsosie Jonathan K. , Xie Xi , Wan Jianbo , He Chengwei , Tian Huayu , Chen Xuesi , Chen Meiwan
Published: April 2016

Mitoxantrone-loaded PCL–F68–PCL/PLGA–PEG–PLGA mixed micelles for reversing multidrug resistant in breast cancer.
Machine learning exciton dynamics
Authors: Häse Florian , Valleau Stéphanie , Pyzer-Knapp Edward , Aspuru-Guzik Alán
Published: April 2016

Machine learning ground state QM/MM for accelerated computation of exciton dynamics.
Layer-structured silver nanowire/polyaniline composite film as a high performance X-band EMI shielding material
Authors: Fang Fang , Li Yuan-Qing , Xiao Hong-Mei , Hu Ning , Fu Shao-Yun
Published: April 2016

The superiority of layer-structured Ag-NW/PANI composite films over the plain-structured in electrical conductivity and electromagnetic interference shielding.
Sensitive analysis of trace caffeine in human serum by HPLC using tetraazacalix[2]arene[2]triazine-modified silica as SPE sorbent
Authors: Zhang Wenfen , Zhang Yanhao , Zhou Lingli , Zhao Shengnan , Du Huifang , Ma Xue , Zhang Shusheng
Published: April 2016

Quantum chemistry calculation (QCC) was used to prove that stronger interaction existed between NCSi and caffeine which ensured higher SPE efficiency.
Ru-catalysed C–H silylation of unprotected gramines, tryptamines and their congeners
Authors: Devaraj K. , Sollert C. , Juds C. , Gates P. J. , Pilarski L. T.
Published: April 2016

Directed and undirected Ru-catalysed C–H silylation of unprotected heteroarenes is presented which requires no protecting groups.
Selective adsorption of arsenate and the reversible structure transformation of the mesoporous metal–organic framework MIL-100(Fe)
Authors: Cai Jianhua , Wang Xueyun , Zhou Yue , Jiang Li , Wang Chunru
Published: April 2016

A reversible long-range order transformation is realized in the mesoporous metal–organic framework MIL-100(Fe) by selective capture of arsenates.
A comparative study on the impact of different glymes and their derivatives as electrolyte solvents for graphite co-intercalation electrodes in lithium-ion and sodium-ion batteries
Authors: Jache Birte , Binder Jan Oliver , Abe Takeshi , Adelhelm Philipp
Published: April 2016

The effect of solvent composition on the redox activity of co-intercalation graphite electrodes is comprehensively discussed.
Optimization of porous structure of superparamagnetic nanoparticle adsorbents for higher and faster removal of emerging organic contaminants and PAHs
Authors: Huang Yuxiong , Fulton Aaron N. , Keller Arturo A.
Published: April 2016

Superparamagnetic permanently confined micelle array (Mag-PCMAs) nanoparticle adsorbents have been successfully synthesized with a core/shell structure of a silica/surfactant mesostructured hybrid layer on negatively charged maghemite nanoparticles.
Cobalt(ii) 8-hydroxyquinoline complexes: structure, cytotoxicity and action mechanism
Authors: Zhang Hai-Rong , Huang Ke-Bin , Chen Zhen-Feng , Liu Yan-Cheng , Liu You-Nian , Meng Ting , Qin Qi-Pin , Zou Bi-Qun , Liang Hong
Published: April 2016

Three cobalt(ii) complexes with 8-hydroxyquinoline derivatives as ligands were synthesized. They exhibited strong proliferation inhibition activity against T-24 cancer cells, which induced cancer cell apoptosis via intrinsic caspase-mitochondria pathways.
Side-chain-to-tail cyclization of ribosomally derived peptides promoted by aryl and alkyl amino-functionalized unnatural amino acids
Authors: Frost John R. , Wu Zhijie , Lam Yick Chong , Owens Andrew E. , Fasan Rudi
Published: April 2016

A strategy for the production of side-chain-to-tail cyclic peptides from ribosomally derived polypeptide precursors is reported.
A new era for homolytic aromatic substitution: replacing Bu3SnH with efficient light-induced chain reactions
Authors: Gurry Michael , Aldabbagh Fawaz
Published: April 2016

Recent advances such as visible-light photoredox catalysis have largely superseded radical initiator-mediated substitutions onto arenes and aromatic heterocycles.
Fused imidazoles as potential chemical scaffolds for inhibition of heat shock protein 70 and induction of apoptosis. Synthesis and biological evaluation of phenanthro[9,10-d]imidazoles and imidazo[4,5-f][1,10]phenanthrolines
Authors: Patel Alpa , Sharp Swee Y. , Hall Katelan , Lewis William , Stevens Malcolm F. G. , Workman Paul , Moody Christopher J.
Published: April 2016

Fused imidazoles inhibit growth of human cancer cell lines, and the Hsp70 pathway in cells, and induce apoptosis.
Li+-conductive Li2SiO3 stabilized Li-rich layered oxide with an in situ formed spinel nano-coating layer: toward enhanced electrochemical performance for lithium-ion batteries
Authors: Xu Mingquan , Lian Qingwang , Wu Yuxin , Ma Cheng , Tan Pengfei , Xia Qingbing , Zhang Jinfang , Ivey Douglas G. , Wei Weifeng
Published: April 2016

A novel Li2SiO3 layered@spinel heterostructured material with superior rate capability and stabilized operating voltage was achieved.
Metal-interacted histidine dimer: an ETS-NOCV and XANES study
Authors: Umadevi P. , Senthilkumar L.
Published: April 2016

We have analyzed the metal coordination in a histidine dimer, hydrated with a water molecule, based on the extended transition state scheme with the theory of natural orbitals for chemical valence (ETS-NOCV).
Developing highly conducting and mechanically durable styrene butadiene rubber composites with tailored microstructural properties by a green approach using ionic liquid modified MWCNTs
Authors: Abraham Jiji , P. Mohammed Arif , Kailas Lekshmi , Kalarikkal Nandakumar , George Soney C. , Thomas Sabu
Published: April 2016

Present paper is focussed on the fabrication of styrene-butadiene rubber–ionic liquid modified CNT nano composites by using a more sustainable chemistry and a clean process with the use of a green solvent ionic liquid.
Aggregation-induced emission in fluorophores containing a hydrazone structure and a central sulfone: restricted molecular rotation
Authors: Li Jing , Yang Wen , Zhou Weiqun , Li Chunchun , Cheng Zhongqing , Li Mengying , Xie Liqun , Li Youyong
Published: April 2016

SEM and fluorescence microscope images of BAHDS derivatives showed their nanoscale size and strong fluorescence in the solid state.
Application of an optimized modified stir bar with ZnS nanoparticles loaded on activated carbon for preconcentration of carbofuran and propoxur insecticides in water samples and their HPLC determination
Authors: Pebdani Arezou Amiri , Khodadoust Saeid , Toori Mehdi Akbartabar , Zarezade Vahid , Talebianpoor Mohammad Sharif
Published: April 2016

In this study, the stir bar was coated with the ZnS-NPs loaded on activated carbon (ZnS-AC) as well as [EMIM][PF6] ionic liquid using sol gel technique was used for stir bar sorptive extraction (SBSE) of carbofuran and propoxur.
An electrodeposited graphite oxide/cobalt hydroxide/chitosan ternary composite on nickel foam as a cathode material for hybrid supercapacitors
Authors: Yin Junli , Lee Hee Uk , Park Jae Yeong
Published: April 2016

In this paper, we report the development of a graphite oxide (GO)/cobalt hydroxide (Co(OH)2)/chitosan composite to be used as a cathode material for hybrid supercapacitors.
Modifiable diyne-based covalent organic framework: a versatile platform for in situ multipurpose functionalization
Authors: Bai Chiyao , Zhang Meicheng , Li Bo , Zhao Xiaosheng , Zhang Shuang , Wang Lei , Li Yang , Zhang Ji , Ma Lijian , Li Shoujian
Published: April 2016

A COF material (TCD) containing diynes as both building blocks and active sites was prepared by microwave irradiation and employed as a versatile platform for the preparation of diverse functional materials.
Conduction band discontinuity and carrier multiplication at the MgxZn1−xO/MgyZn1−yO interface
Authors: Xie Xiuhua , Li Binghui , Zhang Zhenzhong , Wang Shuangpeng , Shen Dezhen
Published: April 2016

The multiplication of photogenerated electrons induced by larger conduction band discontinuity contributes to internal photocurrent increasing.
A concise approach to indoles via oxidative C–H amination of 2-alkenylanilines using dioxygen as the sole oxidant
Authors: Ma Ai-Lun , Li Yin-Long , Li Jian , Deng Jun
Published: April 2016

An operationally simple and environmental friendly approach to indole derivatives from N-Ts-2-alkenylanilines has been achieved, which involves an oxidative intramolecular C–H amination by using molecular oxygen as sole oxidant.
CuO nanostructures: facile synthesis and applications for enhanced photodegradation of organic compounds and reduction of p-nitrophenol from aqueous phase
Authors: Bhattacharjee Archita , Ahmaruzzaman M.
Published: April 2016

1D CuO nanorods and 2D CuO nanosheets were synthesized for the first time using amino acids, namely l-lysine and l-glycine, by a microwave assisted green synthetic route.
Synthesis of poly(methyl methacrylate–methallyl alcohol) via controllable partial hydrogenation of poly(methyl methacrylate) towards high pulse energy storage capacitor application
Authors: Wang Zuochen , Liu Jingjing , Gong Honghong , Zhang Xiao , Lu Junyong , Zhang Zhicheng
Published: April 2016

The first synthesis of poly(methyl methacrylate–methallyl alcohol) (P(MMA–MAA)) copolymersviaan indirect polymerization process involving the partial hydrogenation of PMMA with promising energy storage capability has been reported.
Green synthesized nanospherical silver for selective and sensitive sensing of Cd2+colorimetrically
Authors: Vellaichamy Balakumar , Periakaruppan Prakash
Published: April 2016

We report here a facile, green and one-pot synthesis of nano-spherical silver (NSS) usingBombax ceibaleaf extract (BCLE) as both a reducing and stabilizing agent.
Layered SnS2 cross-linked by carbon nanotubes as a high performance anode for sodium ion batteries
Authors: Li Haomiao , Zhou Min , Li Wei , Wang Kangli , Cheng Shijie , Jiang Kai
Published: April 2016

Facile synthesized SnS2@CNT hybrid nanocomposite exhibits high capacity and good cyclability as anode for sodium ion batteries.
Targeted design and synthesis of a highly selective Mo-based catalyst for the synthesis of higher alcohols
Authors: Xie Wei , Zhou Jilong , Ji Lili , Sun Song , Pan Haibin , Zhu Junfa , Gao Chen , Bao Jun
Published: April 2016

Three effective strategies were combined to develop a Mo-based catalyst for higher alcohol synthesis. The catalyst had good synergies between different functional active sites and exhibited a very high selectivity for C2+ alcohol formation.