bluuebunny/crossref_metadata_2025_split huggingface dataset:
New Antiparasitic Bis‐Naphthoquinone Derivatives
Authors: Jentzsch Jana , Koko Waleed S. , Al Nasr Ibrahim S. , Khan Tariq A. , Schobert Rainer , Ersfeld Klaus , Biersack Bernhard 
Published: December 2019

AbstractA series of bis‐naphthoquinone derivatives prepared by condensation of aryl aldehydes with lawsone were tested for antiparasitic activities against Toxoplasma gondii and Trypanosoma brucei parasites. Monofluorophenyl derivative 1a, 3,4‐difluorophenyl analog 1c and furyl compound 1l exhibited significant activity against T. gondii cells and appear to be new promising drug candidates against this parasite. The 3,4,5‐trifluorophenyl derivative 1g and the isovanillyl derivative 1j displayed selective activity against Leishmania major amastigotes.
Computational Investigations of the Chemical Mechanism of the Enzyme Nitrogenase
Authors: Dance Ian 
Published: December 2019

AbstractThe chemical mechanism of nitrogenase, catalysing N2+8 e+8 H+→2 NH3+H2, occurs at a large multi‐metal cluster (FeMo‐co) with composition CFe7MoS9(homocitrate). More than 20 steps are required. Experimental elucidation of this mechanism is elusive, for various reasons, and computational approaches have a valuable role. This review critically surveys recent density functional calculations of the coordination chemistry and relevant reactions of FeMo‐co within the protein surrounds. Topics covered include the accuracies and validation of the density functionals, the treatment of electronic structure, and the chemical models used. The components of mechanism are described, including the input of N2, proton supply, the egress of NH3, and the roles of surrounding protein. This leads to descriptions and evaluations of the overall mechanistic cycles proposed on the basis of density functional calculations. Finally, I discuss some current issues, and consider the outlook for further work.
Nitrogen‐Containing Carbon Aerogels with High Specific Surface Area for Supercapacitors
Authors: Zhai Zuozhao , Ren Bin , Zheng Yuxuan , Xu Yuelong , Wang Shasha , Zhang Lihui , Liu Zhenfa 
Published: December 2019

AbstractElectrode materials have significant influence on the performance of supercapacitors. Hence, the synthesis of electrode materials with a low cost and excellent electrochemical performance has immense value. Herein, sodium alginate and carboxylated chitosan were used as raw materials to synthesize nitrogen‐containing porous carbon aerogels (NPCAs). The effect of carbonization temperature on the structure and property of NPCA was studied. The specific surface area of NPCA can reach 2028 m2 g−1. The electrochemical performance of NPCA was tested by using a three‐electrode system and a two‐electrode system. The specific capacitance of NPCA‐800 (800 represents the carbonization temperature) in the three‐electrode system can reach 213.1 F g−1 and 146.8 F g−1 at current densities of 1.0 A g−1 and 10 A g−1, respectively. Meanwhile, NPCA‐800 exhibits an excellent cycle performance and the specific capacitance can retain 91.77 % after 20 000 cycles. The energy density of NPCA‐800 can reach 28.8 Wh kg−1 at a power density of 0.28 kW kg−1 in the two‐electrode system.
Entropy‐Driven Cooperativity in the Guest Binding of an Octaphosphonate Bis‐cavitand
Authors: Shimoyama Daisuke , Haino Takeharu 
Published: December 2019

AbstractUncommon entropy‐driven cooperativity is reported in the guest binding of an octaphosphonate bis‐cavitand. Isothermal titration calorimetry determined the thermodynamic parameters for the 1:2 host–guest binding of bis‐cavitands with ammonium guests in methanol, ethanol, 2‐propanol, and chloroform. Chloroform drove uncommon entropy‐driven cooperative binding, whereas the alcohols resulted in enthalpy‐driven noncooperative binding. 1H NMR studies revealed that each cavity contained six water molecules in chloroform, which were liberated on guest binding. The enthalpy–entropy compensation relationship produced a large positive intrinsic entropy in chloroform, which implies that water desolvation causes a considerable entropic gain by paying an enthalpic penalty due to breaking the hydrogen‐bonding networks of the water clusters.
Atomistic Insight Into the Host–Guest Interaction of a Photoresponsive Metal–Organic Framework
Authors: Kolodzeiski Elena , Amirjalayer Saeed 
Published: December 2019

AbstractPhotoresponsive functional materials have gained increasing attention due to their externally tunable properties. Molecular switches embedded in these materials enable the control of phenomena at the atomic level by light. Metal–organic frameworks (MOFs) provide a versatile platform to immobilize these photoresponsive units within defined molecular environments to optimize the intended functionality. For the application of these photoresponsive MOFs (pho‐MOFs), it is crucial to understand the influence of the switching state on the host–guest interaction. Therefore, we present a detailed insight into the impact of molecular switching on the intermolecular interactions. By performing atomistic simulations, we revealed that due to different interactions of the guest molecules with the two isomeric states of an azobenzene‐functionalized MOF, both the adsorption sites and the orientation of the molecules within the pores are modulated. By shedding light on the host–guest interaction, our study highlights the unique potential of pho‐MOFs to tailor molecular interaction by light.
Catalyst‐Free Decarboxylation of Carboxylic Acids and Deoxygenation of Alcohols by Electro‐Induced Radical Formation
Authors: Chen Xiaoping , Luo Xiaosheng , Peng Xiao , Guo Jiaojiao , Zai Jiantao , Wang Ping 
Published: December 2019

AbstractElectro‐induced reduction of redox active esters and N‐phthalimidoyl oxalates derived from naturally abundant carboxylic acids and alcohols provides a sustainable and inexpensive approach to radical formation via undivided electrochemical cells. The resulting radicals are trapped by an electron‐poor olefin or hydrogen atom source to furnish the Giese reaction or reductive decarboxylation products, respectively. A broad range of carboxylic acid (1°, 2°, and 3°) and alcohol (2° and 3°) derivatives are applicable in this catalyst‐free reaction, which tolerated a diverse range of functional groups. This method features simple operation, is a sustainable platform, and has broad application.
Pyrimidine (6‐4) Pyrimidone Photoproducts in UVA‐Irradiated DNA: Photosensitization or Photoisomerization?
Authors: Douki Thierry 
Published: December 2019

AbstractFormation of pyrimidine dimers in DNA is a major initiating event in the induction of skin cancer. Model experiments suggest that, upon absorption of UVA, one type of dimers induced by UVB, the pyrimidine (6‐4) pyrimidone photoproducts, photosensitizes the formation of mutagenic cyclobutane pyrimidine dimers by triplet ‐triplet energy transfer (TTET). We investigated whether this photoreaction actually took place when 64PP were located within a DNA duplex rather than added as external sensitizers like in available data. Our results show that this process is not detectable in DNA and double‐stranded oligonucleotides exposed to a combination of UVB and UVA. TTET could only be observed, as a very minor photoreaction, in a short single‐stranded oligonucleotide bearing a 64PP. It may be concluded that 64PP‐mediated TTET does not significantly contribute to UV‐induced DNA damage. In contrast, the photoisomerization of 64PP into their Dewar valence isomers is very efficient.
Microscopic Properties of Na and Li—A First Principle Study of Metal Battery Anode Materials
Authors: Gaissmaier Daniel , van den Borg Matthias , Fantauzzi Donato , Jacob Timo 
Published: December 2019

AbstractUsing density functional theory, we studied the bulk and surface properties of Li and Na electrodes on an atomistic level. To get a better understanding of the initial stages of surface growth phenomena (and thus dendrite formation), various self‐diffusion mechanisms were studied. For this purpose, dedicated diffusion pathways on the surfaces of Na and Li were investigated within the terrace‐step‐kink (TSK) model utilizing nudged elastic band calculations. We were able to prove that the mere investigation of terrace self‐diffusion on the respective low‐index surfaces does not provide a possible descriptor for dendritic growth. Finally, we provide an initial view of the surface growth behavior of both alkali metals as well as provide a basis for experimental investigations and theoretical long‐scale kinetic Monte Carlo simulations.
Dynamic process location management in 5G
Authors: Vakilinia Shahin , Elbiaze Halima , Ebrahimi Dariush 
Published: December 2019

Summary5G, as the next generation of wireless networks, promises very high throughput and low latency to mobile users that calls for a substantial innovation in computing management platforms to attend QoS metrics. Thanks to emerging technologies such as software‐defined networking (SDN)/network function virtualization (NFV), many features are available in 5G design to detect and control two types of latency caused by computation and communication.In this paper, taking features of caching mechanisms and SDN into the account, a platform is proposed to minimize latency in 5G via caching big flows intelligently and avoiding bottlenecks that may cause by virtualized computing components. First, the pioneering idea of compromising between the cloud radio access network (CRAN) and mobile edge computing (MEC)/information‐centric network (ICN) via dynamic processing location management platform is investigated. Accordingly, a mathematical optimization problem to minimize the average latency is formulated. Due to the problem complexity, a heuristic algorithm is proposed to treat the latency via dynamic orchestration of processing functionalities. Through numerical results, the performance of the proposed algorithm is analyzed, and the simulations corroborate our analytical results and illustrate the superior performance of the proposed algorithm with acceptable optimality gap.
Distinct and similar patterns of emotional development in adolescents and young adults
Authors: Bos Dienke J. , Dreyfuss Michael , Tottenham Nim , Hare Todd A. , Galván Adriana , Casey B. J. , Jones Rebecca M. 
Published: December 2019

AbstractAdolescence is a developmental period of increased sensitivity to social emotional cues, but it is less known whether young adults demonstrate similar social emotional sensitivity. The current study tested variation in reaction times to emotional face cues during different phases of emotional development. Ex‐Gaussian parameters mu, sigma, and tau were computed, in addition to mean, median and standard deviation (SD) in reaction times (RT) during an emotional go/nogo‐paradigm with fearful, happy, and calm facial expressions in 377 participants, 6–30 years of age. Across development, mean RT showed slowing to fearful facial expressions relative to both calm and happy facial cues, but mu revealed that this pattern was specific to adolescence. In young adulthood, increased variability to fearful expressions relative to both happy and calm ones was captured by SD and tau. The findings that adolescents had longer response latencies to fearful faces, whereas young adults demonstrated greater response variability to fearful faces, together reflect how social emotional processing continues to evolve from adolescence into early adulthood. The findings suggest that young adulthood is also a vulnerable period for processing social emotional cues that ultimately may be important to better understand why different psychopathologies emerge in early adulthood.
High Nuclearity Uranyl Cages Using Rigid Aryl Phosphonate Ligands
Authors: Adelani Pius O. , Sigmon Ginger E. , Szymanowski Jennifer E. S. , Burns Peter C. 
Published: December 2019

AbstractInvited for the cover of this issue is research led by Pius Adelani at St. Mary's University, San Antonio, Texas, in collaboration with scientists at the University of Notre Dame, Indiana, USA. The cover image shows the one‐pot in situ phosphonate ligand condensation reaction and serendipitous self‐assembly of high nuclearity uranyl cages.
Altruistic or selfish? Responses when safety is threatened depend on childhood socioeconomic status
Authors: Li Haihong , Song Yi , Xie Xiaofei 
Published: December 2019

AbstractAltruism is an effective method of coping with threats. This research explored the relationship between childhood socioeconomic status (SES) and altruism under different situations. The results of five studies provided reliable evidence that safety‐threat conditions moderated the relationship between childhood SES and altruism. Individuals with higher childhood SES exhibited higher altruistic intentions (Studies 1 and 2) and behaviors (Study 3) when they were manipulated to imagine a safety threat scenario (Study 1), when viewing pictures of disasters (Study 2), and when they were manipulated to believe that their health was under threat (Study 3). However, their childhood SES had no significant impact on their altruistic intentions and behaviors in relatively safe environments (Studies 1–3). This effect was again tested in more realistic environmental conditions using a large‐scale survey in Study 4. In Study 5, we explored the underlying mechanism behind the earlier findings (i.e., temporal discounting).
Testing an emotion regulation model of physical activity in adolescents with anorexia nervosa: A pilot ecological momentary assessment
Authors: Kolar David R. , Neumayr Christina , Roth Melina , Voderholzer Ulrich , Perthes Karin , Schlegl Sandra 
Published: December 2019

AbstractObjectiveAdolescents with anorexia nervosa (AN) often show increased levels of exercise and physical activity. Psychological models suggest that physical activity in AN might attenuate momentary negative affect. However, this has not been directly tested in adolescents with AN, and it remains unclear whether this is a distinct mechanism of physical activity in AN compared with healthy controls (HCs).MethodIn a 1‐day ecological momentary assessment, 32 adolescent inpatients with AN and 30 HCs responded to hourly questions on momentary affect while wearing an actigraph to objectively assess physical activity.ResultsLinear mixed models identified that adolescents with AN experienced more aversive tension, more negative affect, and less positive affect throughout the day than HCs. Preliminary evidence for a momentary association of higher levels of physical activity with positive affect were found for both groups, whereas higher levels of physical activity were associated with less negative affect in adolescents with AN only. When correcting for multiple testing, interactions did not hold statistical significance.DiscussionOur results indicate a down‐regulation effect of physical activity on negative affect for AN and a more general up‐regulation effect of positive affect. However, our sample size was small, and replication of our findings is needed.
Playing with language, creating complexity: Has play contributed to the evolution of complex language?
Authors: Langley Michelle C. , Benítez‐Burraco Antonio , Kempe Vera 
Published: December 2019

AbstractWe argue that enhanced play may have contributed to the emergence of complex language systems in modern humans (Homo sapiens). To support this idea, we first discuss evidence for an expansion of playing behavior connected to the extended childhood of modern human children, and the potential of this period for the transmission of complex cultural traits, including language. We then link two of the most important functions of play—exploration and innovation—to the potential for cumulative cultural evolution in general and for the emergence of complex language in particular. If correct, the shorter childhood of Neanderthals—involving restrictions on time to experiment and innovate—may have restricted their language (and other symbolic) system/s. Consequently, fully investigating the role that play may have had in the transmission of language and the development of symbolic cultures in both modern humans and Neanderthals provides a new avenue of research for Paleolithic archaeology and related disciplines.
The Man‐PTS subunit ⅡC is responsible for the sensitivity of Listeria monocytogenes to durancin GL
Authors: Wu Xueyou , Ju Xingrong , Du Lihui , Wang Lifeng , He Rong , Chen Zhengxing 
Published: December 2019

AbstractTarget cell recognition is an important issue in the realization of bacteriocin's activity. In this report, we provide genetic and biochemical evidence of durancin GL, a new bacteriocin produced by Enterococcus durans 41D, and use ⅡC subunit in the mannose phosphotransferase system (Man‐PTS) of Listeria monocytogenes as target/receptor. First, the L. monocytogenes mutants with Man‐PTS IIC or IID deletion were constructed with the vector pHoss1. Then, the utilization of glucose and mannose and the sensitivity to durancin GL of the mutant strains were investigated. Afterward, the interactions between durancin GL and the subunits of IIC or IID in Man‐PTS of L. monocytogenes were characterized by yeast two‐hybrid system. The results showed that the L. monocytogenes mutants with either IIC or IID deletion were not only resistant to durancin GL, but also their absorption and utilization of glucose and mannose were not disturbed by the presence of durancin GL. Finally, in situ detection of the interaction between durancin GL and Man‐PTS subunits of IIC or IID by yeast two‐hybrid system revealed that there was a strong interaction between durancin GL and Man‐PTS subunit IIC. However, the interaction between durancin GL and Man‐PTS subunit IID was not present or weak. Based on the experimental evidence above, the Man‐PTS subunit IIC is responsible for the sensitivity of L. monocytogenes to bacteriocin durancin GL.
Effect of type and amount of modified corn starches on qualitative properties of low‐protein biscuits for phenylketonuria
Authors: Azaripour Alireza , Abbasi Hajar 
Published: December 2019

AbstractThe effect of corn starches (natural, pregelatinized, and cross‐linked) in four levels on quality of low‐protein biscuit was evaluated. First, the microscopic structure, thermal properties, and low‐branched chains content of them were evaluated. Water absorption capacity (WAC) and gelatinization properties of combined starches and physicochemical properties of products were assessed. Cross‐linked starch had the highest glass transition temperature (Tg). The maximum and minimum WAC was observed in samples containing 100% pregelatinized and 100% cross‐linked starches, respectively. An increase in the amount of pregelatinized starch was accompanied by a decrease in the maximum viscosity and gelatinization temperature. Pregelatinized starch improved sensory and textural characteristics of samples, while cross‐linked starch affected baking properties of the product. The best sample containing 30% of pregelatinized and 70% cross‐linked starch with 1.27 g protein and 12 mg phenylalanine in 100 g biscuit is introduced as the low protein and safe product for Phenylketonuria.
Smoking, life expectancy, and chronic disease in South Korea, Singapore, and the United States: A microsimulation model
Authors: Kim Daejung , Chen Cynthia , Tysinger Bryan , Park Sungchul , Chong Ming Zhe , Wang Lijia , Zhao Michelle , Yuan Jian‐Min , Koh Woon‐Puay , Yoong Joanne , Bhattacharya Jay , Eggleston Karen 
Published: December 2019

AbstractThe substantial social and economic burden attributable to smoking is well‐known, with heavy smokers at higher risk of chronic disease and premature mortality than light smokers and nonsmokers. In aging societies with high rates of male smoking such as in East Asia, smoking is a leading preventable risk factor for extending lives (including work‐lives) and healthy aging. However, little is known about whether smoking interventions targeted at heavy smokers relative to light smokers lead to disproportionately larger improvements in life expectancy and prevalence of chronic diseases and how the effects vary across populations. Using a microsimulation model, we examined the health effects of smoking reduction by simulating an elimination of smoking among subgroups of smokers in South Korea, Singapore, and the United States. We found that life expectancy would increase by 0.2 to 1.5 years among light smokers and 2.5 to 3.7 years among heavy smokers. Whereas both interventions led to an increased life expectancy and decreased the prevalence of chronic diseases in all three countries, the life‐extension benefits were greatest for those who would otherwise have been heavy smokers. Our findings illustrate how smoking interventions may have significant economic and social benefits, especially for life extension, that vary across countries.
Economic and Health Care Burdens of Hepatitis Delta: A Study of Commercially Insured Adults in the United States
Authors: Elsaid Mohamed I. , Li You , John Tina , Narayanan Navaneeth , Catalano Carolyn , Rustgi Vinod K. 
Published: December 2019

Background and Aims
The paucity of data regarding the extent of hepatitis delta virus (HDV) associated health care burden in the United States is an important obstacle to assessing the cost‐effectiveness of potential intervention strategies. In this study, we characterized the health care use and cost burdens of HDV in the United States using real‐world claims data.

Approach and Results
We conducted a case‐control study using the Truven Health MarketScan Commercial Claims databases from 2011‐2014. A total of 2,727 HDV cases were matched 1:1 by sociodemographic characteristics and comorbidities to chronic hepatitis B virus (HBV) controls using propensity scores. The HDV group had significantly higher prevalence of substance abuse, sexually transmitted diseases, decompensated cirrhosis, cirrhosis, and hepatitis C virus compared to patients with chronic HBV. First HDV diagnosis was associated with significant increases in the total number of health care claims (25.61 vs. 28.99; P < 0.0001) and total annual health care costs ($19,476 vs. $23,605; P < 0.0001) compared with pre‐HDV baseline. The case‐control analysis similarly indicated higher total claims (28.99 vs. 25.19; P < 0.0001) and health care costs ($23,605 vs. $18,228; P < 0.0001) in HDV compared with HBV alone. Compared with HBV controls, HDV cases had an adjusted incident rate ratio of 1.16 (95% confidence interval: 1.10, 1.22) times the total number of annual claims and an adjusted incident rate ratio 1.32 (95% confidence interval 1.17, 1.48) times the total annual health care cost.

Conclusions
HDV is associated with higher health care use and cost burden than HBV alone, underscoring the need for improved screening and treatment.