bluuebunny/crossref_metadata_2025 huggingface dataset:
Brief history of computational chemistry: Three distinct eras and the relative importance of theoretical insights and computing power in advancing the field
Authors: Ng Wenfa
Published: January 2018

The past influences the present and future; for example, in computational chemistry, simplifying assumptions and approximations important in the pre-computing era remains relevant today in allowing simulation of larger systems with reasonable amount of computer time. By highlighting significant milestones in efforts (theoretical and simulation) aimed at understanding the nature of a chemical bond, a short essay traces the development and evolution of electronic structure calculation methods over the years. Using temporal relationships between methods as guide, placing the various methods along a time line clusters the methods into three distinct eras, each defined by their relative reliance on theory, approximations, experiment data and computing power for problem solution. Specifically, theoretical models built for explaining spectroscopic emission spectra laid the foundation of the field when theory lagged behind experiment. Promulgation of the Schrodinger equation – which describes total system energy and properties from a quantum mechanical perspective - shifted the focus of the field towards developing methods for solving the equation. However, difficulty in solving the Schrodinger equation during the pre-computing era spawned an entire subfield seeking to develop increasingly refined methods for obtaining approximate solutions. Specifically, semi-empirical methods rely on experiment data to supply parameter values inaccessible through direct calculations from first principles, while approximate methods use simplifications to obviate the need for calculating cross interacting terms. Availability of large amount of inexpensive computing power in recent years brought forth ab initio (first principles) simulation methods capable of calculating electronic structure properties of large systems (e.g., long chain biomolecules) with few or no simplifying assumptions and at increasingly fine scales. But, high power computational resources are not easily accessible outside of research institutes. Hence, in what is known as coarse-graining, contemporary research focuses on developing methods for simulating, in high resolution, only important aspects of the problem while leaving other areas of the problem definition (simulation model) to coarser techniques. Together, coarse-graining facilitates probing realistic system sizes for answers in sync with reality. The delineated chronological thread also provides the backdrop for asking counterfactual (“what if”) questions examining, from a historical vantage point, the relative roles of computing power and theoretical intuition in the evolution of computational chemistry. Contrary to widespread notions that advances in computational chemistry are solely potentiated by increases in computing power, the essay argues that the relationship between theoretical imagination and computing power is more nuanced: specifically, the two exert differing influence at specific junctures in the field’s evolution.
Towards extracellular secretion of poly-β-hydroxybutyric acid (PHB) biodegradable polymer
Authors: Ng Wenfa
Published: January 2018

Challenging disposal problems are associated with plastics use: mainly due to its poor biodegrability and emissions of hazardous chemicals during incineration. Poly-β-hydroxybutyric acids (PHB), a lipid based storage polymer in bacteria, is biodegradable, biorenewable and biocompatible. Progressive elucidation of PHB biosynthesis routes provides the understanding necessary for its production through recombinant microorganisms. Originally nature’s solution for helping bacteria moderate fluctuations in nutrient availability, PHB biosynthetic pathway has multiple nodes at which contemporary genetic engineering efforts for overproducing the polymer is focused on. Alternative means for increasing cellular PHB concentration include optimizing fermentation conditions and growth medium composition. But, intracellular accumulation of PHB (principally as inclusion bodies) and difficulty of extraction is the main reason for its high cost and lack of competitiveness. Hence, improving cost efficiency of extraction and purification are key areas for increasing PHB’s market competitiveness vis-à-vis petroleum derived plastics. Additionally, use of toxic solvents and surfactants during PHB extraction also expands its environmental footprint while also contaminating it. Thus, compared with increasing production titer, eliminating the extraction step would go further in reducing PHB’s relative price (cost), and improves environmental sustainability. But, high hydrophobicity induces PHB to aggregate into inclusion bodies, which points to the possibility of engineering microbes able to export PHB. Multiple pathways exist for protein export, but there is none for lipids. Hence, a myriad of recognition proteins, carrier proteins and transporters, and crucially, their recognition motifs for energy mediated (i.e., hydrolysis of ATP or GTP) transport of PHB through the likely lipid based transport channel must be constituted for extracellular secretion of PHB. Such a goal would require rational engineering of recognition, carrier, transport and channel proteins or their derivation from existing ones through directed evolution. The above possibility set sights on the future, but what is in store at the moment or the foreseeable future? Creating “leaky” bacteria strains for facile “export” of PHB may be a feasible path forward. “Leakiness” can be realized by using current recombinant DNA technology for overexpressing PHB in cells: (i) without a cell envelope, (ii) one with a significantly weakened one, or alternatively, (iii) a cell envelope or peptidoglycan layer with a random/engineered pore structure. Casting glances further out into the future, research into extracellular PHB secretion would likely open up avenues into recombinant bacteria production and export of lipid biopolymer or macromolecular complexes.
On the intrinsic sterility of 3D printing
Authors: Neches Russell Y , Flynn Kaitlin J. , Zaman Luis , Tung Emily , Pudlo Nicholas
Published: January 2018

3D printers that build objects using extruded thermoplastic are quickly becoming common place tools in laboratories. We demonstrate that with appropriate handling, these devices are capable of producing sterile components from a non-sterile feedstock of thermoplastic without any treatment after fabrication. The fabrication process itself results in sterilization of the material. The resulting 3D printed components are suitable for a wide variety of applications, including experiments with bacteria and cell culture.
Graphical illustration for explaining mass spectrum fingerprinting in microbial identification
Authors: Ng Wenfa
Published: January 2018

Pattern recognition is a common approach for identifying an unknown entity from a set of known objects curated in a database – and find use in various data processing applications such as microbial identification. Whether matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) or electrospray ionization tandem mass spectrometry (ESI MS/MS), mass spectrometry techniques are increasingly used for identifying microbes in the research and clinical settings via species- or strain-specific mass spectrum signatures. Although the existence of unique biomarkers - such as ribosomal proteins - underpins mass spectrometry-enabled microbial identification, lack of corresponding genome or proteome information in publicly accessible databases for a large fraction of extant microbes significantly hamper biomarker (and species) assignment. Nevertheless, the reproducible generation of species-specific mass spectrum across different growth and environmental conditions opens up the possibility of identifying unknown microbes via comparing peak positions between mass spectra, without requiring knowledge of biomarker molecular identities. Thus, the mass spectrum fingerprinting (or pattern recognition) approach circumvents the need for biomarker information. Alignment of as many mass peaks as possible (particularly, those of phylogenetic significance) between spectra is the basis of mass spectrum fingerprinting. In contrast, variation in gene expression and metabolism (and hence, biomolecules’ abundances) with environmental and nutritional factors, meant that alignment of peak intensities, though desired, is not a strict requirement for identification. With large diversity of biomolecules present in each microbial species, mass spectrometry-based microbial identification is inherently data-intensive; thereby, requiring statistical tools and computational implementation of the pattern recognition approach, which is incorporated in software packages of microbial typing instruments. Nevertheless, relegation of algorithmic details of pattern recognition to the backend of software obfuscates the approach’s conceptual underpinnings and hinders students’ understanding. More important, mathematics-centric approaches for explaining the conceptual basis of pattern recognition, though useful, are generally less pedagogically accessible to life science students relative to visual illustration techniques. This short primer describes a simple graphical illustration (featuring three examples common in mass spectrometry-based biotyping workflows) that attempts to explain the conceptual underpinnings of mass spectrum fingerprinting, and highlights caveats for avoiding misidentification.
Why not do phylogeography on every chthamalid barnacle? The case of Jehlius cirratus
Authors: Wares John P
Published: January 2018

Here I evaluate the population genetic structure of the barnacle Jehlius cirratus across a broad portion of its geographic distribution using data from the mitochondrial cytochrome oxidase I (COI) gene region. Despite sampling diversity from close to 3000km of the linear range of this barnacle, there is little evidence for population structure. Hudson's Snn value across all sites is not significantly different from null expectation, and no other phylogeographic structure is evident. Unbalanced sample sizes and their effect on such population genetic and phylogeographic analyses are discussed, but the general conclusion of this study is that J. cirratus can be considered panmictic along the Chilean coast.
Large-scale gene flow in the barnacle Jehlius cirratus and contrasts with other broadly-distributed taxa along the Chilean coast
Authors: Guo Baoying , Wares John P
Published: January 2018

We evaluate the population genetic structure of the intertidal barnacle Jehlius cirratus across a broad portion of its geographic distribution using data from the mitochondrial cytochrome oxidase I (COI) gene region. Despite sampling diversity from over 3000km of the linear range of this species, there is only slight regional structure indicated, with overall ΦCT of 0.036 (p<0.001) yet no support for isolation by distance. While these results suggest greater structure than previous studies of J. cirratus had indicated, the pattern of diversity is still far more subtle than in other similarly-distributed species with similar larval and life history traits. We compare these data and results with recent findings in four other intertidal species that have planktotrophic larvae. There are no clear patterns among these taxa that can be associated with intertidal depth or other known life history traits.
Retrospective study of the effectiveness of different treatment methods for equine cheek teeth periodontal disease
Authors: Jackson Kirsten , Weber Lukas M. , Tennant Marc
Published: January 2018

Reasons for performing the study. Equine periodontal disease is a common, often painful dental condition that may lead to premature tooth loss if left untreated [1,2,3]. At present little research has been done comparing different treatment methods for the condition to assist clinicians in making educated treatment decisions. Objectives. To compare the effectiveness of four commonly used treatment options for periodontal disease (on top of routine dental treatment and equilibration) to assess their merit in reducing periodontal pocket depth. Study Design. Retrospective case series. Methods. Four commonly used treatment options were compared: Removing feed material and disinfecting the periodontal pocket with dilute chlorhexidine and rinsing the mouth with chlorhexidine based mouthwash (‘Hexarinse’), ‘cleaned and disinfected’ (CD); CD plus the addition of metronidazole antibiotics into the periodontal pockets (M); M plus the addition of a polyvinyl siloxane temporary filling over the diastema (PVS); and diastema burring to widen the gap between the teeth, then PVS (DB). Pocket depth measurements were compared before and after treatment at treatment intervals between two and six months. Results. Treatment groups CD, M and PVS showed statistically significant reductions in pocket depth between visits. Mean reduction was greatest in the DB group, but this was not statistically significant. Additional analysis to compare effectiveness revealed a strong confounding effect of initial pocket depth. After taking this into account, there was some evidence that DB was associated with smaller improvements than the other treatments, however this result was based on a small sample size. Among the other treatments, no statistically significant differences in effectiveness were found. Conclusion. This study has shown that treatment methods CD, M and PVS are associated with statistically significant reductions in pocket depth. Due to the confounding effect of initial pocket depth, no clear differences in effectiveness were found between treatment methods.
Retrospective study of the effectiveness of four different treatments of equine cheek teeth periodontal disease
Authors: Jackson Kirsten , Weber Lukas M. , Tennant Marc
Published: January 2018

Reasons for performing the study. Equine cheek teeth periodontal disease is a common, often painful dental condition that may lead to premature tooth loss if left untreated. All cases of periodontal disease in this study were associated with diastemata, with the majority of cases being secondary or senile diastemata. At present limited objective information is available comparing different treatment methods for the condition to assist clinicians in making evidence-based treatment decisions. Objectives. To compare the effectiveness of four commonly used treatments for equine periodontal disease (additional to routine dental treatment and equilibration) to assess their merit in reducing periodontal pocket depth. Study design. Retrospective case series. Methods. Four commonly used equine periodontal treatments were compared: Removing feed material and lavaging the periodontal pocket with dilute chlorhexidine and rinsing the mouth with chlorhexidine based mouthwash (‘Hexarinse’), ‘clean and antiseptic lavage’ (CL); CL plus the addition of metronidazole antibiotics into the periodontal pockets (M); M plus the addition of a polyvinyl siloxane temporary filling over the diastema (PVS); and diastema widening to open the diastema and increase the interdental space between adjacent teeth, then PVS (DW). Periodontal pocket depth measurements were compared before and after treatment at treatment intervals between two and six months. Results. Treatment groups CL, M and PVS showed statistically significant reductions in pocket depth following treatment. Mean pocket depth reduction was greatest in the DW group (and this was the only group with no cases involving an increase in pocket depth), but this was based on a small sample size and was not statistically significant. Additional analysis to compare effectiveness revealed a strong confounding effect of initial pocket depth. After taking this into account, there was some evidence that DW was associated with smaller improvements than the other treatments, however this result was also based on a small sample size, and influenced by a small number of cases with particularly large improvements. Among the other treatments, no statistically significant differences in effectiveness were found. Conclusion. This study has shown that treatment methods CL, M and PVS are associated with statistically significant reductions in pocket depth. Due to the confounding effect of initial pocket depth, no clear differences in effectiveness were found between treatment methods.
The seasonal reproduction number of dengue fever impacts of climate on transmission
Authors: Polwiang Sittisede
Published: January 2018

Background: Dengue fever is mosquito-borne viral disease and regular epidemic in Thailand. The peak dengue epidemic period is around June to August during rain season. It is believed that climate plays an important role for dengue transmission. Method: Mathematical model for vector-host infectious disease was used to calculate the impacts of climate to the transmission of dengue virus. In this study, the data of climate and dengue fever cases were from Chiang Mai 2004-2013, Thailand. The value of seasonal reproduction number was calculated to evaluate the potential, severity and persistence of dengue infection. Results: The population of mosquito was increasing exponentially from the start of rain season in early May and reaches the peak in late June. The simulations suggest that the greatest potential of dengue transmission occurs at temperature equal to 28.7 ºC. The seasonal reproduction numbers was 0.62-3.05, above unity from February to November and reaches the peak in July. Discussion and Conclusion: The results have shown that dengue infection is depending on seasonal variation. The rainfall provides places for mosquito to laid eggs and develop to adult stage. Temperature plays an important role to mosquito life cycle and also mosquito behaviors. The seasonal reproduction number was corresponding to dengue incidences number and could measure the dengue transmission potential. The sensitive analysis suggested that avoiding or reducing contact with mosquito is the best method to reduce the dengue transmission.
A newly developed dispersal capacity metric indicates succession of benthic invertebrates in restored rivers
Authors: Li Fengqing , Sundermann Andrea , Stoll Stefan , Haase Peter
Published: January 2018

Dispersal capacity plays a fundamental role in riverine benthic invertebrates’ colonization of new habitats that emerge following flash floods or restoration. However, an appropriate measure of dispersal capacity for benthic invertebrates is still lacking. Dispersal of benthic invertebrates occurs mainly during the aquatic (larvae) and aerial (adult) life stages, and each can be further subdivided into active and passive modes. Based on these totally four dispersal modes, we firstly developed a simple metric to estimate dispersal capacity for 528 benthic invertebrate taxa by incorporating weight for each mode. Secondly we tested this metric using benthic invertebrate community data from a) 23 restored river sites all involving an improvement of river bottom habitats dating back 1 to 10 years, b) 23 unrestored sites, and c) 298 adjacent surrounding sites in the low mountain and lowland areas of Germany. We hypothesize that our metric will reflect the temporal succession process of benthic invertebrate communities colonizing the restored sites, while no temporal changes are expected in the unrestored and surrounding sites. By applying our metric to these three river treatment categories, we found that the average dispersal capacity of benthic invertebrate communities in the restored sites decreased significantly within the early years following restoration, while there were no changes in both unrestored and surrounding sites. After dividing all taxa into quartiles representing weak to strong dispersers, this pattern became even more obvious; strong dispersers colonized the restored sites during the first year after restoration and then significantly decreased over time, while weak dispersers continuously increased. The successful application of our metric to river restoration might be promising to further apply this metric for example in river assessments or meta-community structure.
A candidate functional SNP rs7074440 in TCF7L2 alters gene expression through C‐FOS in hepatocytes
Authors: Piao Xianying , Yahagi Naoya , Takeuchi Yoshinori , Aita Yuichi , Murayama Yuki , Sawada Yoshikazu , Shikama Akito , Masuda Yukari , Nishi‐Tatsumi Makiko , Kubota Midori , Izumida Yoshihiko , Sekiya Motohiro , Matsuzaka Takashi , Nakagawa Yoshimi , Sugano Yoko , Iwasaki Hitoshi , Kobayashi Kazuto , Yatoh Shigeru , Suzuki Hiroaki , Yagyu Hiroaki , Kawakami Yasushi , Shimano Hitoshi
Published: January 2018

The SNP rs7903146 at the transcription factor 7‐like 2 (TCF7L2) locus is established as the strongest known genetic marker for type 2 diabetes via genome‐wide association studies. However, the functional SNPs regulating TCF7L2 expression remain unclear. Here, we show that the SNP rs7074440 is a candidate functional SNP highly linked with rs7903146. A reporter plasmid with rs7074440 normal allele sequence exhibited 15‐fold higher luciferase activity compared with risk allele sequence in hepatocytes, demonstrating a strong enhancer activity at rs7074440. Additionally, we identified C‐FOS as an activator binding to the rs7074440 enhancer using a TFEL genome‐wide screen method. Consistently, knockdown of C‐FOS significantly reduced TCF7L2 expression in hepatocytes. Collectively, a novel enhancer regulating TCF7L2 expression was revealed through searching for functional SNPs.
Time Correlations of Lightning Flash Sequences in Thunderstorms Revealed by Fractal Analysis
Authors: Gou Xueqiang , Chen Mingli , Zhang Guangshu
Published: January 2018

By using the data of lightning detection and ranging system at the Kennedy Space Center, the temporal fractal and correlation of interevent time series of lightning flash sequences in thunderstorms have been investigated with Allan factor (AF), Fano factor (FF), and detrended fluctuation analysis (DFA) methods. AF, FF, and DFA methods are powerful tools to detect the time‐scaling structures and correlations in point processes. Totally 40 thunderstorms with distinguishing features of a single‐cell storm and apparent increase and decrease in the total flash rate were selected for the analysis. It is found that the time‐scaling exponents for AF (αAF) and FF (αFF) analyses are 1.62 and 0.95 in average, respectively, indicating a strong time correlation of the lightning flash sequences. DFA analysis shows that there is a crossover phenomenon—a crossover timescale (τc) ranging from 54 to 195 s with an average of 114 s. The occurrence of a lightning flash in a thunderstorm behaves randomly at timescales <τc but shows strong time correlation at scales >τc. Physically, these may imply that the establishment of an extensive strong electric field necessary for the occurrence of a lightning flash needs a timescale >τc, which behaves strongly time correlated. But the initiation of a lightning flash within a well‐established extensive strong electric field may involve the heterogeneities of the electric field at a timescale <τc, which behave randomly.
Investigating the Linear Dependence of Direct and Indirect Radiative Forcing on Emission of Carbonaceous Aerosols in a Global Climate Model
Authors: Chen Yanju , Wang Hailong , Singh Balwinder , Ma Po‐Lun , Rasch Philip J. , Bond Tami C.
Published: January 2018

The relationship between forcing and emission is investigated for black carbon (BC) and primary organic carbon (OC) emitted from North America and Asia. Direct and indirect radiative forcing (DRF and IRF) of BC and OC are simulated with CAM5.1. Two diagnostics are introduced to aid policy‐relevant discussions: linearity and emission‐normalized forcing. DRF is linearly related to emission for both BC and OC from two regions, and the linear relationship is similar, within 15%. IRF is linear in emissions when emissions are lower and regions are far from sources (North American BC and OC). Indirect radiative forcing is sublinear for strong sources and near‐source regions (Asian OC). Emission‐normalized IRF in North America is two to four times higher than that in Asia. The difference among regions and species is primarily caused by particle density as high density of BC results in fewer emitted particles and by the processes for accumulation mode particles to become cloud condensation nuclei and then to activate into cloud droplet. Lower emission‐normalized IRF in more polluted regions means that reductions of OC in these regions would be relatively climate‐neutral rather than causing significant warming via IRF reduction. An optimal aggregation area (30° × 30°) is identified for analysis of the forcing‐to‐emission relationship. For IRF, only 15–40% of the Earth's surface is significantly affected by an emission region, but forcing in these regions comprises most of the global impact. Emission‐normalized forcing can be used to estimate forcing changes due to emission reductions, as long as causes of nonlinearity are identified and considered.
A new method for evaluating the real‐time residual seismic capacity of existing structures using accelerometers: Structures with multiple degrees of freedom
Authors: Kusunoki Koichi , Hinata Daiki , Hattori Yuuki , Tasai Akira
Published: January 2018

This paper presents a new method that involves the use of a double integral with a wavelet transform for computing the capacity curve of a system with multiple degrees of freedom. The displacement response of a building is derived from measurements of its acceleration, thus facilitating the assessment of the damage to the building as soon as possible after an earthquake. The validity of the method is assessed against existing shaking‐table results for a reinforced concrete structure.
Photoinduced N‐Methylation and N‐Sulfonylation of Azobenzenes with DMSO Under Mild Reaction Conditions
Authors: Xu Ning , Zhang Yan , Chen Wei , Li Pinhua , Wang Lei
Published: January 2018

A photoinduced N‐methylation and N‐sulfonylation of azobenzenes with dimethyl sulfoxide (DMSO) was developed in the absence of an external photosensitizer under mild conditions. The reactions underwent smoothly to generate the corresponding products in high yields through a radical addition using the starting material azobenzene as a photosensitizer. This strategy features simple operation, easily available starting materials and DMSO acting as both methylating and sulfonylating agent.

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Nickel and Copper‐Catalyzed Carbonylation Reaction of Organoboranes
Authors: Etemadi‐Davan Elham , Iranpoor Nasser , Arshad Pourya
Published: January 2018

Carbonylation of arylboronic acid derivatives employing Cr(CO)6 as the carbonyl source and NiCl2(dmg)/4,4′‐bipy as the catalyst under air without applying external oxidant has been reported for the amide and ester synthesis (dmg=dimethylgloxime; bipy=bipyridine). Moreover, CHCl3 was also used as another carbonyl source for the amide synthesis with CuI/1,10‐phenanthroline catalytic system.
The effects of social context and food abundance on chimpanzee feeding competition
Authors: Koomen Rebecca , Herrmann Esther
Published: January 2018

Feeding competition is thought to play a role in primate social organization as well as cognitive evolution. For chimpanzees (Pan troglodytes), social and ecological factors can affect competition, yet how these factors interact to affect feeding behavior is not fully understood; they can be difficult to disentangle in wild settings. This experiment investigated the differential effects of food quantity, the presence of a co‐feeding partner, and the contestability of a food patch on feeding rate. We presented tolerant pairs of chimpanzees from a semi‐captive social group with an apparatus comprising a matrix of transparent tubes between two adjacent rooms, of which, either all (abundant condition) or only a small proportion (scarce condition) were baited with peanuts. Dyads were either grouped into the competitive treatment, in which peanuts were accessible from both sides of the apparatus simultaneously, or the non‐competitive treatment, in which the peanuts were pre‐divided; half of the tubes were accessible to one chimpanzee from one side, and the other half were accessible only from the opposite side of the apparatus. We compared dyadic tolerance levels with individual feeding rates across quantity conditions and between competitive treatments. While tolerance and food quantity had no effect on feeding rate, partner presence significantly increased feeding rate relative to individual feeding. This increase was much larger when the dyads directly competed over the peanuts than when they were co‐feeding on a pre‐divided set of peanuts. Thus, in a co‐feeding situation, the presence of another individual and, to an even larger extent, the contestability of the food source play a larger role in chimpanzee feeding behavior than dyadic tolerance or food quantity. These findings highlight the relative impact of social facilitation and direct competition on co‐feeding behavior between pairs of chimpanzees.
Injunction Carve‐Outs in Arbitration: Emergency Only, or All Equity Claims?
Authors: Eichel Benjamin J. , Adler Matthew H.
Published: January 2018

Arbitration may end sooner and more efficiently than litigation, but it is slower to begin. A courthouse is just sitting there waiting for a complaint to be filed. An arbitrator, by contrast, has to be appointed, and it can take time for the process to get going. And when a case does not present issues that must be resolved immediately, that may not be a problem.
Revisiting the Problem of Non‐Paying Parties
Authors: Solovay Norman
Published: January 2018

A New York Law Journal article by Neal M. Eiseman, “Falling Through the Cracks: Non‐Paying Parties in Arbitration,” (Oct. 15, 2014)(available at http://bit.ly/2yWu5cK), was of interest to, and met with rueful recognition by many arbitrators and participants in arbitrations, including this author.
The Benefits and Pitfalls of Humor In the Bargaining Room
Authors: Creo Robert A.
Published: January 2018

Jeff Kichaven and Jeff Krivis, two Los Angeles‐based mediators and colleagues on the Alternatives Editorial Board, and good friends for decades, have addressed the subject of humor and cheerfulness on these pages with depth and insight. See Jeff Kichaven & Deborah Rothman, “Make it Funny: It's a Risk, but Humor Can Ease ADR Tension,” 21 Alternatives 49 (March 2003)(available at http://bit.ly/2iJN7O8), and Jeffrey Krivis, Standing Up for Mediation: A Veteran Neutral Trains in Comedy and ‘Settles’ for Getting Laughs, 20 Alternatives 93 (May 2002). Krivis took extensive classes in comedy and improvisation to enhance his skills as a communicator and mediator.
Mechanistic target of rapamycin complex 1 and 2 in human temporal lobe epilepsy
Authors: Talos Delia M. , Jacobs Leah M. , Gourmaud Sarah , Coto Carlos A. , Sun Hongyu , Lim Kuei‐Cheng , Lucas Timothy H. , Davis Kathryn A. , Martinez‐Lage Maria , Jensen Frances E.
Published: January 2018

Objective

Temporal lobe epilepsy (TLE) is a chronic epilepsy syndrome defined by seizures and progressive neurological disabilities, including cognitive impairments, anxiety, and depression. Here, human TLE specimens were investigated focusing on the mechanistic target of rapamycin (mTOR) complex 1 (mTORC1) and complex 2 (mTORC2) activities in the brain, given that both pathways may represent unique targets for treatment.

Methods

Surgically resected hippocampal and temporal lobe samples from therapy‐resistant TLE patients were analyzed by western blotting to quantify the expression of established mTORC1 and mTORC2 activity markers and upstream or downstream signaling pathways involving the two complexes. Histological and immunohistochemical techniques were used to assess hippocampal and neocortical structural abnormalities and cell‐specific expression of individual biomarkers. Samples from patients with focal cortical dysplasia (FCD) type II served as positive controls.

Results

We found significantly increased expression of phospho‐mTOR (Ser2448), phospho‐S6 (Ser235/236), phospho‐S6 (Ser240/244), and phospho‐Akt (Ser473) in TLE samples compared to controls, consistent with activation of both mTORC1 and mTORC2. Our work identified the phosphoinositide 3‐kinase and Ras/extracellular signal‐regulated kinase signaling pathways as potential mTORC1 and mTORC2 upstream activators. In addition, we found that overactive mTORC2 signaling was accompanied by induction of two protein kinase B–dependent prosurvival pathways, as evidenced by increased inhibitory phosphorylation of forkhead box class O3a (Ser253) and glycogen synthase kinase 3 beta (Ser9).

Interpretation

Our data demonstrate that mTOR signaling is significantly dysregulated in human TLE, offering new targets for pharmacological interventions. Specifically, clinically available drugs that suppress mTORC1 without compromising mTOR2 signaling, such as rapamycin and its analogs, may represent a new group of antiepileptogenic agents in TLE patients. Ann Neurol 2018;83:311–327
Catalytic and Atom‐Economic C−C Bond Formation: Alkyl Tantalum Ureates for Hydroaminoalkylation
Authors: DiPucchio Rebecca C. , Roşca Sorin‐Claudiu , Schafer Laurel L.
Published: January 2018

Atom‐economic and regioselective C
−C
bond formation has been achieved by rapid C−H alkylation of unprotected secondary arylamines with unactivated alkenes. The combination of Ta(CH2SiMe3)3Cl2, and a ureate N,O‐chelating‐ligand salt gives catalytic systems prepared in situ that can realize high yields of β‐alkylated aniline derivatives from either terminal or internal alkene substrates. These new catalyst systems realize C−H alkylation in as little as one hour and for the first time a 1:1 stoichiometry of alkene and amine substrates results in high yielding syntheses of isolated amine products by simple filtration and concentration.
How people protect their privacy on facebook: A cost‐benefit view
Authors: Vishwanath Arun , Xu Weiai , Ngoh Zed
Published: January 2018

Realizing the many benefits from Facebook require users to share information reciprocally, which has overtime created trillions of bytes of information online—a treasure trove for cybercriminals. The sole protection for any user are three sets of privacy protections afforded by Facebook: settings that control information privacy (i.e., security of social media accounts and identity information), accessibility privacy or anonymity (i.e., manage who can connect with a user), and those that control expressive privacy (i.e., control who can see a user's posts and tag you). Using these settings, however, involves a trade‐off between making oneself accessible and thereby vulnerable to potential attacks, or enacting stringent protections that could potentially make someone inaccessible thereby reducing the benefits that are accruable through social media. Using two theoretical frameworks, Uses and Gratifications (U&G) and Protection Motivation Theory (PMT), the research examined how individuals congitvely juxtaposed the cost of maintaining privacy through the use of these settings against the benefits of openness. The application of the U&G framework revealed that social need fulfillment was the single most significant benefit driving privacy management. From the cost standpoint, the PMT framework pointed to perceived severity impacting expressive and information privacy, and perceived susceptability influencing accessibility privacy.
Chronic total occlusion: Does anti‐platelet choice impact outcomes?
Authors: Shatila Wassim , Krajcer Zvonimir
Published: January 2018

Key Points

Chronic total occlusion (CTO) is associated with worse outcomes compared to non CTO percutaneous coronary intervention (PCI).

CTO might be associated with vasomotor dysfunction

Ticagrelor is a novel P2Y12 inhibitor that increases local adenosine

The TIGER‐BVS trial plans to assess the impact of using ticagrelor vs. clopidogrel on vasomotor activity and outcomes after successful CTO PCI.
Predictive value of neutrophil to lymphocyte ratio in long‐term outcomes of left main and/or three‐vessel disease in patients with acute myocardial infarction
Authors: Xu Na , Tang Xiao‐Fang , Yao Yi , Zhao Xueyan‐ , Chen Jue‐ , Gao Zhan‐ , Yang Yuejin‐ , Gao Run‐Lin , Xu Bo , Yuan Jin‐Qing
Published: January 2018

Objectives

We sought to evaluate the independent predictive value of left main disease (LMD) and/or three‐vessel disease (LMD/3VD) in acute myocardial infarction (AMI) patients.

Background

Patients with acute coronary syndrome resulting from LMD and/or three‐vessel disease (LMD/3VD) are at the highest risk of adverse cardiovascular events. Neutrophil to lymphocyte ratio (NLR) has been proposed as a marker of cardiovascular risk, but the prognostic value of NLR in patients with LMD/3VD who underwent percutaneous coronary intervention (PCI) is not clearly defined.

Methods

Patients (n = 806) admitted with LMD/3VD who underwent PCI between January 2013 and December 2013 were followed up for 2 years. Admission NLR was divided into two sub‐groups based on an optimal cut off value predicting 2‐year all‐cause mortality. The primary end point was all‐cause death. The secondary end point was long‐term major adverse cardiovascular and cerebrovascular events (MACCE).

Results

During follow‐up, the high NLR group was associated with a significantly higher rate of long‐term all‐cause mortality (6.7 vs. 0.9%, P < .001), and MACCE (24.7 vs. 15.8%, P = .002) compared to the low NLR group. In multivariate analysis, after adjusting for risk factors, NLR ≥ 3.39 was determined to be an independent predictor of 2‐year all‐cause mortality (hazard ratio[HR] 3.08, 95% confidence interval [CI] 1.06 to 8.97, P = .039) and MACCE (hazard ratio 1.44, 95% CI 1.01 to 2.05, P = .046) for LMD/3VD.

Conclusions

The admission NLR as relatively inexpensive marker of inflammation may aid in the risk stratification and prognosis of patients diagnosed with LMD/3VD.
Esophageal atresia and Beckwith–Wiedemann syndrome in one of the naturally conceived discordant newborn twins: first report
Authors: Serra Gregorio , Antona Vincenzo , Schierz Mandy , Vecchio Davide , Piro Ettore , Corsello Giovanni
Published: January 2018

Key Clinical Message

Recent studies report a high incidence of monozygotic twinning in Beckwith–Wiedemann syndrome. A phenotypical discordance in monozygotic twins is rare. Twinning and Beckwith–Wiedemann syndrome show higher incidence in children born after assisted reproductive techniques. We report on the first observation of esophageal atresia and Beckwith–Wiedemann syndrome in one of the naturally conceived discordant monozygotic twins.
Effect of magnetic field on the ammonia‐based CO2 absorption process
Authors: Zhang Yu , Gao Jianmin , Feng Dongdong , Du Qian , Wu Shaohua
Published: January 2018

The performance of ammonia‐based CO2 absorption under static magnetic field conditions was discussed. The removal efficiency of CO2, CO2 load, and absorption capacities were studied using a bubble reactor system. The CO2 removal efficiencies, CO2 load, and absorption capacity under static magnetic field conditions were calculated at four kinds of different operating conditions, which included CO2 concentration in flue gas, gas flow rate, concentrations of aqueous ammonia, and reaction temperature. The results indicated that the initial removal efficiency of CO2 can reach 98.5 % by 10 wt% ammonia solution under static magnetic field conditions, and it is 7 % higher than that under the no magnetic field conditions. The effect of magnetic field on CO2 load and absorption capacity is more obvious when the inlet CO2 concentration in the simulated flue gas is 10 vol%, the CO2 load increases 11.7 % from 1.45 mol/L to 1.62 mol/L, and the absorption capacity rises from 0.668 kgCO2/kgNH3 to 0.738 kgCO2/kgNH3. Compared with the absorption of CO2 under static magnetic field conditions and no magnetic field conditions, the absorption process of CO2 is enhanced by the magnetic field, and the removal efficiency of CO2, CO2 load and absorption capacity show superior performance.
Cover Picture: Highly Stable Molecular Borromean Rings (Chin. J. Chem. 2/2018)
Authors: Lu Ye , Lin Yuejian , Li Zhenhua , Jin Guoxin
Published: January 2018

The cover picture shows a series of Cp*Rh‐based molecular Borromean rings (BRs), which consist of three chemically independent rings that are locked in such a way that no two of the three rings are linked with each other. Interestingly, the structure of BRs is very similar to Kong Ming Lock (孔明锁), a kind of Chinese traditional six‐piece burr puzzle. In this work, some of as‐synthesized BRs display high stability in solution. The reason is related to the length ratio of the long‐arm linker and short‐arm linker, where smaller aspect ratios of the metallarectangles promote improved stability of the BRs in solution. Increasing the width of the metallaligand or pyridyl ligand hinders the formation of BRs and leads to unoccupied monomeric rectangles, which were further used as catalysts. More details are discussed in the article by Jin et al. on page 106–111.

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Back Cover: Dual Stereocontrol for Enantioselective Hydrogenation of Dihydroisoquinolines Induced by Tuning the Amount of N‐Bromosuccinimide (Chin. J. Chem. 2/2018)
Authors: Ji Yue , Wang Jie , Chen Muwang , Shi Lei , Zhou Yonggui
Published: January 2018

The back cover picture shows an efficient dual enantioselective synthesis of 1‐substituted 1,2,3,4‐tetrahydroisoquinoline, which was realized through iridium‐catalyzed hydrogenation of 1‐substituted 3,4‐dihydroisoquinolines. Only tuning the amount of N‐bromosuccinimide, this reaction promoted by (R)‐BINAP is able to furnish both enantiomers of products up to 89% ee (S) and 98% ee (R), respectively. Dual activation role of N‐bromosuccinimide is proposed to be responsible for the reversal of enantioselectivity under two hydrogenation conditions. More details are discussed in the article by Zhou et al. on page 139–142.

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Design, Synthesis and Evaluation of Oxazaborine Inhibitors of the NLRP3 Inflammasome
Authors: Baldwin Alex G. , Tapia Victor S. , Swanton Tessa , White Claire S. , Beswick James A. , Brough David , Freeman Sally
Published: January 2018

The NLRP3 inflammasome is an important regulator of the sterile inflammatory response, and its activation by host‐derived sterile molecules leads to the intracellular activation of caspase‐1, processing of the pro‐inflammatory cytokines interleukin‐1β (IL‐1β)/IL‐18, and pyroptotic cell death. Inappropriate activation of NLRP3 drives a chronic inflammatory response and is implicated in several non‐communicable diseases, including gout, atherosclerosis, type II diabetes and Alzheimer's disease. In this study, we report the design, synthesis and biological evaluation of novel boron compounds (NBCs) as NLRP3 inflammasome inhibitors. Structure–activity relationships (SAR) show that 4‐fluoro substituents on the phenyl rings retain NLRP3 inhibitory activity, whereas more steric and lipophilic substituents diminish activity. Loss of inhibitory activity is also observed if the CCl3 group on the oxazaborine ring is replaced by a CF3 group. These findings provide additional understanding of the NBC series and will aid in the development of these NLRP3 inhibitors as tool compounds or therapeutic candidates for sterile inflammatory diseases.
Boosting the Sodiation Capability and Stability of FeP by In Situ Anchoring on the Graphene Conductive Framework
Authors: Jiang Yufeng , Zhang Weimin , Yang Yang , He Yu‐Shi , Wang Jiulin , Yang Xiaowei , Liao Xiao‐Zhen , Ma Zi‐Feng
Published: January 2018

Metal phosphides (MPs) have emerged as a new class of high‐capacity and low‐cost anodes for sodium‐ion batteries (SIBs). In order to buffer the volume change during the sodiation process and improve the conductivity, we synthesized a porous composite made of FeP nanoparticles uniformly anchored on 3D reduced graphene oxide structure (FeP@rGO) by a low‐temperature chemical solution deposition method with subsequent phosphorization and thermal reduction processes. Electrochemical characterization indicated that the FeP@rGO composite nanostructured anode delivers an attractive reversible capacity up to 366.6 mAh g−1 with superior cycling stability (388.8 mAh g−1 after 250 cycles) and high Coulombic efficiency (>99%), which is among the previously reported high performance transition MPs‐based SIBs anode materials.
The Next Generation of Drug Safety Science: Coupling Detection, Corroboration, and Validation to Discover Novel Drug Effects and Drug–Drug Interactions
Authors: Tatonetti Nicholas P.
Published: January 2018

Rare adverse drug reactions and drug–drug interactions (DDIs) are difficult to detect in randomized trials and impossible to prove using observational studies. We must ascribe to a new way of conducting research that has the efficiency of a retrospective analysis and the rigor of a prospective trial. This can be achieved by integrating observational data from humans with laboratory experiments in model systems. The former establishes clinical significance and the latter supports causality.
Students with autism: Challenges with conduct and Title IX
Authors: Brown Jane Thierfeld , Wolf Lorraine E. , Sullivan Linda
Published: January 2018

As the number of students on the autism spectrum continues to rise, college campuses must increase their knowledge of this population. Conduct issues remain an area in which campuses still struggle. Most students with autism spectrum disorder will have few (if any) conduct issues, but for others, challenging behaviors can emerge on campus and in class. This is often due to inherent difficulty with communication, including processing verbal and nonverbal cues, understanding and anticipating social situations (“reading between the lines”), and identifying and extrapolating information/directions that are both implicit and explicit in nature. In class, students with ASD may ask too many questions, hold rigid or inflexible opinions, correct the professor, and/or monopolize the discussion. Elsewhere on campus, interpersonal challenges and violation of behavioral and conduct codes can arise from lack of awareness of social norms, poor social skills, and social anxiety.
Facultative pupal mating in Heliconius erato: Implications for mate choice, female preference, and speciation
Authors: Thurman Timothy J. , Brodie Emily , Evans Elizabeth , McMillan William Owen
Published: January 2018

Mating systems have broad impacts on how sexual selection and mate choice operate within a species, but studies of mating behavior in the laboratory may not reflect how these processes occur in the wild. Here, we examined the mating behavior of the neotropical butterfly Heliconius erato in the field by releasing larvae and virgin females and observing how they mated. H. erato is considered a pupal‐mating species (i.e., males mate with females as they emerge from the pupal case). However, we observed only two teneral mating events, and experimentally released virgins were almost all mated upon recapture. Our study confirms the presence of some pupal‐mating behavior in H. erato, but suggests that adult mating is likely the prevalent mating strategy in this species. These findings have important implications for the role of color pattern and female mate choice in the generation of reproductive isolation in this diverse genus.