bluuebunny/crossref_metadata_2025_split huggingface dataset:
Probing the Importance of Host Symmetry on Carbohydrate Recognition
Authors: Manick Anne‐Doriane , Li Chunyang , Antonetti Elise , Albalat Muriel , Cotelle Yoann , Nava Paola , Dutasta Jean‐Pierre , Chatelet Bastien , Martinez Alexandre 
Published: December 2022

AbstractThe design of molecular cages with low symmetry could allow for more specific tuning of their properties and better mimic the unsymmetrical and complex environment of protein pockets. However, the added value of lowering symmetry of molecular receptors has been rarely demonstrated. Herein, C3‐ and C1‐symmetrical cages, presenting the same recognition sites, have been synthesized and investigated as hosts for carbohydrate recognition. Structurally related derivatives of glucose, galactose and mannose were found to have greater affinity to the receptor with the lowest symmetry than to their C3‐symmetrical analogue. According to the host cavity modelling, the C1 symmetry receptor exhibits a wider opening than its C3‐symmetrical counterpart, providing easier access and thus promoting guest proximity to binding sites. Moreover, our results show the high stereo‐ and substrate selectivity of the C1 symmetry cage with respect to its C3 counterpart in the recognition of sugars.
Guided Isolation of An Uncommon Cembranoid Orthoester, Sarcotortin A, and Three Skeletal Diverse Terpenoids from the Hainan Soft Coral Sarcophyton tortuosum Based on Molecular Networking Strategy
Authors: Chen Zi‐Hui , Yu Dan‐Dan , Li Cong , Su Ming‐Zhi , Wu Qihao , Zhang Zai‐Yong , Wang Jian‐Rong , Li Jia , Guo Yue‐Wei 
Published: December 2022

AbstractApplying the emerging molecular networking strategy, an uncommon cembranoid orthoester, sarcotortin A (1), featuring a 3/14/8/5‐fused scaffold, an unusual eunicellane‐type diterpenoid, sarcotorolide A (2), and two new biscembranoids, ximaolides M and N (7 and 8), along with nine known terpenoids 3–6 and 9–13 were isolated from the Hainan soft coral Sarcophyton tortuosum. The structure and absolute configuration of all new compounds were established by a combination of spectroscopic data, X‐ray diffraction analysis, and/or quantum chemical computational approaches. The plausible biogenetic relationship among these skeletally different terpenoids was proposed and discussed. In in vitro bioassay, new compound 7 exhibited a remarkable inhibitory activity against protein tyrosine phosphatases 1B (PTP1B) with the IC50 value of 8.06 μM. In addition, compounds 4 and 10 displayed significant inhibitory effects on lipopolysaccharide (LPS)‐induced inflammatory responses in RAW264.7 macrophages cells with the IC50 values of 19.13 and 16.45 μM, respectively. Compound 9 showed interesting cytotoxicity against H1975, MDA‐MB231, A549, and H1299 cancer cell lines with IC50 values of 31.59, 34.96, 43.87, and 27.93 μM, respectively.
Synthesis and Structure‐Property Relationships in Regioisomeric Alternating Borane‐Terthiophene Polymers
Authors: Alahmadi Abdullah F. , Yin Xiaodong , Lalancette Roger A. , Jäkle Frieder 
Published: December 2022

AbstractMain‐chain boron‐containing π‐conjugated polymers are attractive for organic electronic, sensing, and imaging applications. Alternating terthiophene‐borane polymers were prepared and the effects of regioisomeric attachment of the conjugated linker and variations in the electronic effect of the pendent aryl groups (2,4,6‐tri‐tert‐butylphenyl, Mes*; 2,4,6‐tris(trifluoromethyl)phenyl, FMes) examined. Pd2dba3/P(t‐Bu)3‐catalyzed Stille polymerization of arylbis(2‐thienyl)borane and arylbis(3‐thienylborane) with 2,5‐bis(trimethylstannyl)thiophene at 120 °C gave polymers with appreciable molecular weight but MALDI‐TOF MS analyses showed evidence of unusually prominent homocoupling. These defects could be suppressed by using brominated rather than iodinated monomers, more hindered 2,5‐bis(tri‐n‐butylstannyl)thiophene as comonomer, and Pd2dba3/P(o‐tol)3 as the catalyst at 100 °C. Under these conditions, macrocyclic species with n=3–10 repeating units formed preferentially according to MALDI‐TOF MS analyses. Photophysical studies revealed a prominent effect of the regiochemistry and the nature of the pendent aryl groups on the absorption and emission, giving rise to orange, yellow‐green, blue‐green, and blue emissive materials respectively. The electronic effects were rationalized through DFT calculations on bis(terthiophene) model systems.
C−C and C−N Bond Activation, Lewis‐Base Coordination and One‐ and Two‐Electron Oxidation at a Linear Aminoborylene
Authors: Witte Robert , Arrowsmith Merle , Lamprecht Anna , Schorr Fabian , Krummenacher Ivo , Braunschweig Holger 
Published: December 2022

AbstractA cyclic alkyl(amino)carbene (CAAC)‐stabilized dicoordinate aminoborylene is synthesized by the twofold reduction of a [(CAAC)BCl2(TMP)] (TMP=2,6‐tetramethylpiperidyl) precursor. NMR‐spectroscopic, X‐ray crystallographic and computational analyses confirm the cumulenic nature of the central C=B=N moiety. Irradiation of [(CAAC)B(TMP)] (2) resulted in an intramolecular C−C bond activation, leading to a doubly‐fused C10BN heterocycle, while the reaction with acetonitrile resulted in an aryl migration from the CAAC to the acetonitrile nitrogen atom, concomitant with tautomerization of the latter to a boron‐bound allylamino ligand. One‐electron oxidation of2with CuX (X=Cl, Br) afforded the corresponding amino(halo)boryl radicals, which were characterized by EPR spectroscopy and DFT calculations. Placing2under an atmosphere of CO afforded the tricoordinate (CAAC,CO)‐stabilized aminoborylene. Finally, the twofold oxidation of2with chalcogens led, in the case of N2O and sulfur, to the splitting of the B−CCAACbond and formation of the 2,4‐diamino‐1,3,2,4‐dichalcogenadiboretanes and CAAC‐chalcogen adducts, whereas with selenium a monomeric boraselenone was isolated, which showed some degree of B−Se multiple bonding.
Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face‐Centered FeII8MII6 Cubic Cage**
Authors: Min Hyunsung , Craze Alexander R. , Wallis Matthew J. , Tokunaga Ryuya , Taira Takahiro , Hirai Yutaka , Bhadbhade Mohan M. , Fanna Daniel J. , Marjo Christopher E. , Hayami Shinya , Lindoy Leonard F. , Li Feng 
Published: December 2022

AbstractDiscrete spin crossover (SCO) heteronuclear cages are a rare class of materials which have potential use in next‐generation molecular transport and catalysis. Previous investigations of cubic cage [Fe8Pd6L8]28+ constructed using semi‐rigid metalloligands, found that FeII centers of the cage did not undergo spin transition. In this work, substitution of the secondary metal center at the face of the cage resulted in SCO behavior, evidenced by magnetic susceptibility, Mössbauer spectroscopy and single crystal X‐ray diffraction. Structural comparisons of these two cages shed light on the possible interplay of inter‐ and intramolecular interactions associated with SCO in the NiII analogue, 1 ([Fe8Ni6L8(CH3CN)12]28+). The distorted octahedral coordination environment, as well as the occupation of the CH3CN in the NiII axial positions of 1, prevented close packing of cages observed in the PdII analogue. This led to offset, distant packing arrangements whereby important areas within the cage underwent dramatic structural changes with the exhibition of SCO.
A conversation with Nancy Reid
Authors: Craiu Radu V. , Yi Grace Y. 
Published: December 2022

AbstractNancy Reid was born in September 1952 in Niagara Falls, Canada. She graduated from the University of Waterloo with a Bachelor in Mathematics and a Major in Statistics in 1974. She studied statistics at the University of British Columbia (UBC) where she obtained a Master's in Applied Mathematics in 1976, and at Stanford University where she graduated with a PhD in Statistics in 1979. After spending one year at Imperial College London visiting Sir David Cox, she joined UBC as an Assistant Professor in the Department of Mathematics, and in 1986 she moved to the University of Toronto as a faculty member in the Department of Statistics (now Statistical Sciences) where she has been ever since including serving as Chair between 1997 and 2002. At the time of writing, Nancy has authored over 100 papers and 5 books, including seminal developments in conditional inference, higher‐order asymptotics, composite likelihood, and Bayesian inference. Her outstanding contributions to statistics have been recognized nationally and internationally with many awards, including the President's Award of the Committee of Presidents of Statistical Societies (COPSS), the Gold Medal awarded by the Statistical Society of Canada (SSC), and being elected Foreign Associate of the National Academy of Sciences. In 2017, the International Statistical Review published Nancy's conversation with Ana Maria Staicu [Staicu, A. M. (2017). Interview with Nancy Reid. International Statistical Review, 85(3), 381‐403.], which had a biographical emphasis. Since then, Nancy has continued to support the discipline of statistics in important ways, such as by serving as Director of the Canadian Statistical Sciences Institute (CANSSI) (2015–2019) and Co‐chair of the Institute of Mathematical Statistics' Committee on Ethics (2018–2020). Her research activity continues to be celebrated with important awards such as Fellowship of the Royal Society of London (2018), the inaugural Hollander Distinguished Lectureship at Florida State University (2020), the Distinguished Achievement Award (and Lectureship) from COPSS (2022), and the Guy Medal in Gold from the Royal Statistical Society (2022). In May 2022, the Department of Statistical Sciences at the University of Toronto, in collaboration with CANSSI and the SSC, organized a one‐day conference, “Statistics at Its Best”, in honour of Nancy's 70th birthday. This conversation took place in Toronto around the time of the event. Its focus is on Nancy's views on building a career in statistics, and the challenges and opportunities statisticians encounter within the rapidly evolving data science ecosystem.
Lobar versus sublobar resection for atypical lung carcinoid: An analysis from the National Cancer Database
Authors: Ernani Vinicius , Appiah Adams Kusi , Rodriguez Daniel , Kusne Yael , Beamer Staci E. , Ravanbakhsh Samine , Jaroszewski Dawn , Reck dos Santos Pedro , Sio Terence T. , Yu Nathan , Yang Ping , Schild Steven , D’Cunha Jonathan 
Published: December 2022

AbstractBackgroundThere is a knowledge gap regarding lobar versus sublobar resection for atypical carcinoid (AC) of the lung. As such, the authors sought to understand and analyze the outcomes of sublobar resection versus lobectomy in this patient population.MethodsA retrospective analysis using the National Cancer Database was performed to compare overall survival (OS) between patients treated with lobectomy and patients treated with sublobar resection for AC of the lung between the years 2004 and 2016. Patient characteristics were compared with χ2 tests. The Kaplan–Meier method was used to estimate OS distributions, and the log‐rank test was used to compare distributions by treatment strategy. A multivariable Cox regression model was used to assess associations between the treatment strategy and OS. A propensity score matching method was also implemented to further eliminate treatment selection bias in the study sample.ResultsThe database identified 669 patients with T1–T4 and N0–N3 lung ACs that were surgically resected. Unadjusted Kaplan–Meier survival curves did not demonstrate an OS difference between lobectomy and sublobar resection (p = .094). After propensity score matching, curves demonstrated a numerical improvement in OS with lobectomy; however, it was not statistically significant (p = .5). In a subgroup analysis, lobectomy and node‐negative disease were associated with the best OS, whereas sublobar resection and node‐positive disease were associated with the worst OS (p < .0001). Nodal involvement was associated with worse survival, regardless of surgical treatment (p < .0001).ConclusionsIn patients with T1–T4 and N0–N3 ACs of the lung, lobectomy was not associated with an improvement in OS in comparison with sublobar resection.
ZrN6‐Doped Graphene for Ammonia Synthesis: A Density Functional Theory Study
Authors: Wu Jing , Yang Lei , Liu Xin , Zhang Ze , Liu Shanping , Xiao Beibei 
Published: December 2022

AbstractConsidering the pivotal role of ammonia in the modern chemical industry, designing effective catalysts for the N2‐to‐NH3 conversion stimulates great research enthusiasms. In this work, by means of density functional theory calculations, we systematically investigated the electrocatalysis of six‐coordinated transition metal atom anchored graphene for nitrogen fixation. The free energy analysis shows that the ZrN6 configuration has a good activity toward ammonia synthesis under overpotential of 0.51 V. According to the electron transfer analysis, ZrN6 site plays a bridging role in charge transfer between the functional graphene and the reactant. Furthermore, the presence of N6 coordination increases the electron accumulation on the NNHx intermediates, which weakens the intermolecular N−N bond, reducing the thermodynamic barrier of protonation process. This work provides a basic understanding of the interaction between transition metal and the adjacent coordination in tuning the reactivity.
Efficacy of power‐driven interdental cleaning tools: A systematic review and meta‐analysis
Authors: Edlund Pia , Bertl Kristina , Pandis Nikolaos , Stavropoulos Andreas 
Published: December 2022

AbstractObjectivesTo summarize the available evidence on the efficacy of power‐driven interdental cleaning tools (PDICTs) as an adjunct to tooth brushing compared to tooth brushing alone or tooth brushing combined with any other non‐PDICT in terms of interproximal plaque and gingival bleeding reduction in gingivitis patients.Material and MethodsA systematic literature search was performed in three databases until March 20, 2022 with the following main eligibility criteria: (1) randomized controlled clinical trials (RCTs) with (2) at least 28 days of follow‐up in (3) gingivitis patients. Interproximal plaque and bleeding values were defined as the primary outcome variables and used for pair‐wise meta‐analyses.ResultsSixteen RCTs were identified including data from 1258 participants at the final evaluation. Eight studies each investigated the effect of either a liquid‐based or mechanical PDICT; one of these studies tested additionally a combined liquid‐based and mechanical PDICT. Tooth brushing combined with a liquid‐based PDICT compared to tooth brushing alone did not result in better interproximal plaque values but in significantly lower interproximal bleeding values. Tooth brushing combined with either a liquid‐based PDICT or with a mechanical PDICT compared to tooth brushing and flossing achieved comparable interproximal plaque and bleeding values. The majority of studies reporting on patient compliance/preference favored the use of a PDICT, and except for a single study, which was reporting soft tissue trauma in two subjects from improper use of a mechanical PDICT, none of the studies reported adverse events.ConclusionsDaily use of PDICT as an adjunct to tooth brushing significantly reduces interproximal bleeding. This effect appears comparable to that of flossing, while PDICT may achieve higher patient acceptance/compliance.
Diffusional Features of a Lithium‐Sulfur Battery Exploiting Highly Microporous Activated Carbon
Authors: Lama Fernando Luna , Marangon Vittorio , Caballero Álvaro , Morales Julián , Hassoun Jusef 
Published: December 2022

AbstractDiffusion processes at the electrode/electrolyte interphase drives the performance of lithium‐sulfur batteries, and activated carbon (AC) can remarkably vehicle ions and polysulfide species throughout the two‐side liquid/solid region of the interphase. We reveal original findings such as the values of the diffusion coefficient at various states of charge of a Li−S battery using a highly porous AC, its notable dependence on the adopted techniques, and the correlation of the diffusion trend with the reaction mechanism. X‐ray photoelectron spectroscopy (XPS) and X‐ray energy dispersive spectroscopy (EDS) are used to identify in the carbon derived from bioresidues heteroatoms such as N, S, O and P, which can increase the polarity of the C framework. The transport properties are measured by cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic intermittent titration technique (GITT). The study reveals Li+‐diffusion coefficient (DLi+) depending on the technique, and values correlated with the cell state of charge. EIS, CV, and GITT yield a DLi+ within 10−7–10−8 cm2 s−1, 10−8–10−9 cm2 s−1, and 10−6–10−12 cm2 s−1, respectively, dropping down at the fully discharged state and increasing upon charge. GITT allows the evaluation of DLi+ during the process and evidences the formation of low‐conducting media upon discharge. The sulfur composite delivers in a Li‐cell a specific capacity ranging from 1300 mAh g−1 at 0.1 C to 700 mAh g−1 at 2C with a S loading of 2 mg cm−2, and from 1000 to 800 mAh g−1 at 0.2C when the S loading is raised to 6 mg cm−2.
Sharing land via keystone structure: Retaining naturally regenerated trees may efficiently benefit birds in plantations
Authors: Yamaura Yuichi , Unno Akira , Royle J. Andrew 
Published: December 2022

AbstractMeeting food/wood demands with increasing human population and per‐capita consumption is a pressing conservation issue, and is often framed as a choice between land sparing and land sharing. Although most empirical studies comparing the efficacy of land sparing and sharing supported land sparing, land sharing may be more efficient if its performance is tested by rigorous experimental design and habitat structures providing crucial resources for various species—keystone structures—are clearly involved. We launched a manipulative experiment to retain naturally regenerated broad‐leaved trees when harvesting conifer plantations in central Hokkaido, northern Japan. We surveyed birds in harvested treatments, unharvested plantation controls, and natural forest references 1‐year before the harvest and for three consecutive postharvest years. We developed a hierarchical community model separating abundance and space use (territorial proportion overlapping treatment plots) subject to imperfect detection to assess population consequences of retention harvesting. Application of the model to our data showed that retaining some broad‐leaved trees increased the total abundance of forest birds over the harvest rotation cycle. Specifically, a preharvest survey showed that the amount of broad‐leaved trees increased forest bird abundance in a concave manner (i.e., in the form of diminishing returns). After harvesting, a small amount of retained broad‐leaved trees mitigated negative harvesting impacts on abundance, although retention harvesting reduced the space use. Nevertheless, positive retention effects on the postharvest bird density as the product of abundance and space use exhibited a concave form. Thus, small profit reductions were shown to yield large increases in forest bird abundance. The difference in bird abundance between clearcutting and low amounts of broad‐leaved tree retention increased slightly from the first to second postharvesting years. We conclude that retaining a small amount of broad‐leaved trees may be a cost‐effective on‐site conservation approach for the management of conifer plantations. The retention of 20–30 broad‐leaved trees per ha may be sufficient to maintain higher forest bird abundance than clearcutting over the rotation cycle. Retention approaches can be incorporated into management systems using certification schemes and best management practices. Developing an awareness of the roles and values of naturally regenerated trees is needed to diversify plantations.
Examining the existing definitions of wildland‐urban interface for California
Authors: Kumar Mukesh , Li Shu , Nguyen Phu , Banerjee Tirtha 
Published: December 2022

AbstractPast studies reported a drastic growth in the wildland–urban interface (WUI), the location where man‐made structures meet or overlap wildland vegetation. Fighting fire is difficult in the WUI due to the combination of wildland and structural fuels, and therefore, WUI areas are characterized by frequent damage and loss of structures from wildfires. Recent wildland fire policy has targeted fire prevention, evacuation planning, fuel treatment, and home hardening in WUI areas. Therefore, it is important to understand the occurrence of wildfire events relative to the location of the WUI. In this work, we have reported the occurrences of wildfires with respect to the WUI and quantified how much of the WUI is on complex topography in California, which intensifies fire behavior and complicates fire suppression. We have additionally analyzed the relative importance of WUI‐related parameters, such as housing density, vegetation density, and distance to wildfires, as well as topographic factors, such as slope, elevation, aspect, and surface roughness, on the occurrence of large and small wildfires and the burned area of large wildfires near the WUI. We found that a very small percentage of wildfire ignition points and large wildfire‐burned areas (>400 ha or 1000 acres) were located in the WUI areas. A small percentage of large wildfires were encountered in WUI (3%), and the WUI area accounted for only 4% of the area burned, which increased to 5% and 56%, respectively, outside WUI (5‐km buffer from WUI). Similarly, 66% of fires ignited outside WUI, whereas only 3.6% ignited within WUI. Results from this study have implications for fuel management and infrastructure hardening, as well as for fire suppression and community response.
Guidelines for DC preparation and flow cytometry analysis of mouse lymphohematopoietic tissues
Authors: Amon Lukas , Dudziak Diana , Backer Ronald A. , Clausen Björn E. , Gmeiner Christina , Heger Lukas , Jacobi Lukas , Lehmann Christian H. K. , Probst Hans‐Christian , Seichter Anna , Tchitashvili Giorgi , Tochoedo Nounagnon Romaric , Trapaidze Lizi , Vurnek Damir 
Published: December 2022

AbstractThis article is part of the Dendritic Cell Guidelines article series, which provides a collection of state‐of‐the‐art protocols for the preparation, phenotype analysis by flow cytometry, generation, fluorescence microscopy, and functional characterization of mouse and human DC from lymphoid organs, and various non‐lymphoid tissues. Within this chapter, detailed protocols are presented that allow for the generation of single‐cell suspensions from mouse lymphohematopoietic tissues including spleen, peripheral lymph nodes, and thymus, with a focus on the subsequent analysis of DC by flow cytometry. However, prepared single‐cell suspensions can be subjected to other applications including sorting and cellular enrichment procedures, RNA sequencing, Western blotting, and many more. While all protocols were written by experienced scientists who routinely use them in their work, this article was also peer‐reviewed by leading experts and approved by all co‐authors, making it an essential resource for basic and clinical DC immunologists.