bluuebunny/crossref_metadata_2025_split huggingface dataset:
An Extremely Stable Interprotein Tetrahedral Hg(Cys)4 Core Forms in the Zinc Hook Domain of Rad50 Protein at Physiological pH
Authors: Łuczkowski Marek , Padjasek Michał , Ba Tran Józef , Hemmingsen Lars , Kerber Olga , Habjanič Jelena , Freisinger Eva , Krężel Artur 
Published: October 2022

AbstractIn nature, thiolate‐based systems are the primary targets of divalent mercury (HgII) toxicity. The formation of Hg(Cys)x cores in catalytic and structural protein centers mediates mercury's toxic effects and ultimately leads to cellular damage. Multiple studies have revealed distinct HgII‐thiolate coordination preferences, among which linear HgII complexes are the most commonly observed in solution at physiological pH. Trigonal or tetrahedral geometries are formed at basic pH or in tight intraprotein Cys‐rich metal sites. So far, no interprotein tetrahedral HgII complex formed at neutral pH has been reported. Rad50 protein is a part of the multiprotein MRN complex, a major player in DNA damage‐repair processes. Its central region consists of a conserved CXXC motif that enables dimerization of two Rad50 molecules by coordinating ZnII. Dimerized motifs form a unique interprotein zinc hook domain (Hk) that is critical for the biological activity of the MRN. Using a series of length‐differentiated peptide models of the Pyrococcus furiosus zinc hook domain, we investigated its interaction with HgII. Using UV‐Vis, CD, PAC, and 199Hg NMR spectroscopies as well as anisotropy decay, we discovered that all Rad50 fragments preferentially form homodimeric Hg(Hk)2 species with a distorted tetrahedral HgS4 coordination environment at physiological pH; this is the first example of an interprotein mercury site displaying tetrahedral geometry in solution. At higher HgII content, monomeric HgHk complexes with linear geometry are formed. The Hg(Cys)4 core of Rad50 is extremely stable and does not compete with cyanides, NAC, or DTT. Applying ITC, we found that the stability constant of the Rad50 Hg(Hk)2 complex is approximately three orders of magnitude higher than those of the strongest HgII complexes known to date.
Histogram modification based pansharpening by using differential evolution algorithm
Authors: Palancıoğlu Hacı Mustafa 
Published: October 2022

SUMMARYOptic geo‐observer satellites acquire multispectral images (MSI) with low spatial resolution and panchromatic images (PAN) with high spatial resolution, due to communication band‐limits and the necessity of using on‐board energy efficiently. Histogram modification is an image processing method that alters the intensity values of an image to improve contrast. The Histogram Modification based Pansharpening (HMP) method has been proposed in this article for injecting high‐resolution spatial information of PAN into MSI with limited color degeneration to generate a pansharpened image (PSI). The differential evolution algorithm (DE) has been used to optimize the internal parameters of the HMP. HMP uses three different blind‐image quality metrics to avoid from artificial spectral and spatial defects generally appeared in PSI. The quality of PSI generated by HMP has been statistically compared to the PSIs produced by 17 different pansharpening methods by using 10 different image quality metrics. In the tests performed, three different test image sets acquired by geo‐observation satellites have been used. Test image sets are covering the areas with different spatial and spectral characteristics. HMP outperforms the other state‐of‐the‐art pansharpening methods used in this article, according to the statistical analysis results. HMP is highly effective at reliably preserving spectral and spatial fidelity.
Fault‐tolerance based on augmenting approach in wireless sensor networks
Authors: Belkadi Khadidja , Lehsaini Mohamed , Tahraoui Mohammed Amin 
Published: October 2022

SummaryA critical node is a sensor whose failure causes loss of connectivity and network fragmentation. In wireless sensor networks, the failure of a critical node, like the failure of all sensor nodes, can be caused by energy depletion or physical failure. To overcome the problem of failure of such nodes, this article proposes a fault‐tolerant strategy that allows a routing protocol to tolerate the failure of a critical node. The proposed strategy is carried out in two phases. In the first phase, a hybrid genetic algorithm with a local search heuristic called genetic algorithm‐critical node problem (GA‐CNP) is used to select the critical nodes and in the second phase, an algorithm called Aug‐CNP is involved to deal with the augmentation problem by deploying additional wireless edges to preserve network connectivity in case of critical node failure. Our proposal has been developed using the OMNET++ simulator, evaluated, and compared to the AODV protocol. The simulation results showed that the GA‐CNP algorithm selects the critical nodes whose failure can degrade the network lifetime with a rate of 40%. Moreover, the Aug‐CNP algorithm applied to the AODV protocol brings improvements in terms of network lifetime which reaches 22% compared to the traditional AODV protocol.
Predictors of personal recovery for individuals with schizophrenia spectrum disorders living in the community
Authors: Li Kuan‐yi , Wu Yi‐hui , Chen Hsiang‐yu 
Published: October 2022

AbstractIntroductionPersonal recovery is a complex construct frequently used as outcome measure in people with schizophrenia spectrum disorders. This study examined potential predictors of personal recovery using the two most common assessment tools for people with schizophrenia spectrum disorders living in the community: the Chinese version of the Questionnaire about the Process of Recovery and the Chinese version of the Recovery Assessment Scale.MethodsNinety‐one individuals (57 women) diagnosed with schizophrenia spectrum disorders participated in the study (mean age: 47.41 ± 9.41 years). All participants lived in the community and received community psychiatric services. The participants were evaluated via interviews, questionnaires and standardized assessments. Potential predictors included four domains: personal, disease‐related, functional and social. Stepwise multiple linear regression was used to analyse the potential predictors of the recovery and recovery assessment scale.ResultsResilience and social support were the only significant predictors of the Chinese versions of the Questionnaire about the Process of Recovery and Chinese version of the Recovery Assessment Scale. The primary predictor of the Chinese version of the Questionnaire about the Process of Recovery was social support from family and institutional staff. Conversely, resilience was the major predictor of the Chinese version of the Recovery Assessment Scale.DiscussionFor people with schizophrenia spectrum disorders living in the community, social support and resilience significantly predicted personal recovery. Age, educational level, disease‐related and functional factors were not significant predictors of personal recovery. Therefore, it is important to develop successful personal recovery‐oriented practices that enhance resilience and promote social support.
Numerical simulation of zonal disintegration of surrounding rock in the deep‐buried chamber
Authors: Wang Yukai , Liu Xiaoli , Xiong Yanlin 
Published: October 2022

AbstractZonal disintegration is the phenomenon of cyclical rupture zone and nonrupture zone in the surrounding rock of a deep‐buried chamber, which is different from that of a shallow chamber. Based on the finite difference software FLAC3D, the numerical simulation of surrounding rock with different mechanical parameters was conducted by using the SU model (Bilinear Strain‐Softening Ubiquitous‐Joint). The influences of buried depth, cohesion, and internal friction angle of surrounding rock on zonal disintegration were analyzed to reveal the influence law. The results show that: (1) after the chamber excavation, multiple rupture zones gradually extend from the chamber surface or adjacent periphery to the deep surrounding rock. In the extension process, a single rupture zone may be forked into two or even multiple rupture zones, which cross each other and form the zonal disintegration zone. (2) Zonal disintegration is affected by both σ (in situ stress) and Ucs (uniaxial compression strength). Smaller Ucs and larger σ will lead to zonal disintegration. (3) The zoning fracture is not obvious in the case of . In the reverse case, zoning fracture appears remarkably in the surrounding rock around the chamber. These results reveal the influence law of zonal disintegration and provide theoretical support for the design of deep‐buried chambers.
Insights into the phylogeny of the ciliate of class Colpodea based on multigene data
Authors: Li Bailin , Song Yumeng , Hao Tingting , Wang Li , Zheng Weibin , lyu Zhao , Chen Ying , Pan Xuming 
Published: October 2022

AbstractIn the class Colpodea, there are many unresolved evolutionary relationships among taxa. Here, we report 30 new sequences including SSU‐rRNA, ITS1‐5.8S‐ ITS2 rRNA, and the mitochondrial small subunit ribosomal RNA (mtSSU‐rRNA) genes of five colpodeans, and conduct phylogenetic analyses based on each individual gene and a two‐gene concatenated dataset. For the first time, multi‐genes were used to analyze phylogenetic relationships in the class Colpodea. The main findings are: (1) SSU‐rRNA, ITS1‐5.8S‐ ITS2 rRNA, and mtSSU‐rRNA gene sequences of C. reniformis and C. grandis are provided for the first time, and these two species group into the clade including C. inflata, C. lucida, C. cucullus, and C. henneguyi; (2) clustering pattern and morphological similarity indicate that Bresslauides discoideus has a close relation with Colpodidae spp.; (3) Emarginatophrya genus diagnosis is improved to be ‘Hausmanniellidae with sharply shortened and isometric leftmost 1‐4 ciliary rows’ and Colpoda elliotti is transferred to Emarginatophrya; (4) the genus Colpoda is still non‐monophyletic with the addition of 10 populations from five Colpoda species sequences, but there are only two Colpoda groups left based on the present work: Group I comprises C. inflata, C. lucida, C. cucullus, C. henneguyi, C. reniformis, and C. grandis, Group II comprises C. maupasi and C. ecaudata, and the presence of diagonal grooves and the way the vestibular opens might be the two key features that differentiates Colpoda species groups; (5) a close molecular relationship, and highly similar merotelokinetal mode, somatic ciliary pattern, and basic organization of the oral apparatus with P. steinii suggests Bromeliothrix metopoides should be temporarily assigned to Colpodidae.
It's all about food: Environmental factors cause species‐specific dispersal
Authors: Kreuzinger‐Janik Bianca , Gansfort Birgit , Traunspurger Walter , Ptatscheck Christoph 
Published: October 2022

AbstractDispersal is a vital component of the life history of nearly all organisms. The ability to disperse determines the distribution and abundance of a species and thus its community dynamic at different sites. The scientific challenge is to design standardized laboratory experiments that not only record the effects of single factors but also include the multicausal nature of dispersal. Here we tested the effect of the environmental factors density, food availability and predation, and the combinations thereof on the dispersal of five free‐living nematode species by performing experiments in two‐patched systems. We hypothesized that emigration is generally positively correlated with the intrinsic rate of natural increase and would decrease with increasing food availability and increase both with the presence of a predator and at higher initial population densities. These predictions were tested both using single‐species tests with laboratory cultures and using intact natural nematode communities to investigate whether environmental factors determine the composition of dispersing species. The results of our study revealed a positive correlation between dispersal and intrinsic growth ability, whereas the studied nematode species differed in their dispersal patterns, both under control conditions and in response to bottom‐up, top‐down, and density‐dependent stimuli. Despite the species‐specific differences in dispersal behavior in response to the environmental factors, the availability of food appeared as the main driver. This was particularly pronounced regarding a natural nematode community. Our experiments emphasize the central role of food availability in spatial structuring nematode communities.
Operationalizing forest‐assisted migration in the context of climate change adaptation: Examples from the eastern USA
Authors: Palik Brian J. , Clark Peter W. , D'Amato Anthony W. , Swanston Chris , Nagel Linda 
Published: October 2022

AbstractThere is increasing momentum to implement conservation and management approaches that adapt forests to climate change so as to sustain ecosystem functions. These range from actions designed to increase the resistance of current composition and structure to negative impacts to those designed to transition forests to substantially different characteristics. A component of many adaptation approaches will likely include assisted migration of future climate‐adapted tree species or genotypes. While forest‐assisted migration (FAM) has been discussed conceptually and examined experimentally for almost a decade, operationalizing FAM (i.e., routine use in forest conservation and management projects) lags behind the acceptance of the need for climate adaptation. As the vulnerability of forest ecosystems in climate change increases, FAM may need to become an integral management tool to reduce long‐term risks to ecosystem function, despite real and perceived barriers for its implementation. Here we discuss the concept of operational‐scale FAM and why it remains a controversial, not yet widely adopted component of climate adaptation. We present three case studies of operational‐scale FAM to illustrate how the practice can be approached pragmatically within an adaptation framework despite the barriers to acceptance. Finally, we discuss a path toward advancing the wide use of operational‐scale FAM.
UK DNA working group eDNA week, January 2022
Authors: Handley Lori Lawson , Blackwell Tabitha , Broadhurst Holly A. , Clark Katie , Davison Phil I. , England Judy , Mariani Stefano , McDevitt Allan D. , Pillay Kirthana , Read Dan , Walsh Kerry , Nisbet Andy , Creer Simon 
Published: October 2022

AbstractHere, we report on eDNA week, an international conference held online as a five‐day series of webinars from January 17, 2022, to January 21, 2022. The conference was organized by the UK DNA working group, which has witnessed considerable growth and application of eDNA research since its founding and first conference in 2014. The 2022 event, held online due to the COVID‐19 pandemic, provided an opportunity to invite international researchers who are leading the field, without the usual constraints of conference location. Compared with the previous UK‐based in‐person conferences, there was greater international participation amongst the 514 people who registered to attend the event. To emphasize the importance of collaboration between sectors in driving forward DNA monitoring, a session was devoted to presentations by participants from governmental agencies, and another to those from commercial companies developing and utilizing DNA tools. The industry and stakeholder sessions were accompanied by state‐of‐the‐art presentations delivered by a global group of DNA/eDNA researchers from 11 countries. These sessions were complemented by an open forum session for reflection and discussion.
Treated like dirt: Robust forensic and ecological inferences from soil eDNA after challenging sample storage
Authors: Frøslev Tobias Guldberg , Ejrnæs Rasmus , Hansen Anders J. , Bruun Hans Henrik , Nielsen Ida Broman , Ekelund Flemming , Vestergård Mette , Kjøller Rasmus 
Published: October 2022

AbstractBiodiversity of soil is routinely assessed with environmental DNA—most often by massive parallel sequencing of marker genes (eDNA metabarcoding). Soil biodiversity may be investigated in relation to biodiversity research or as a tool in forensic investigations. After sampling, the taxonomic composition of soil biotic communities may change. In order to minimize community changes, it is desirable to reduce biological activity, e.g., by freezing immediately after sampling. However, this may be impossible due to remoteness of study sites or, in forensic cases, where soil has been attached to an item of interest for protracted periods of time. Here, we investigated the effect of storage duration and conditions on the assessment of the soil biota with eDNA metabarcoding. We extracted eDNA from freshly collected soil samples and again from the same samples after storage under contrasting temperature conditions and contrasting exposure (open/closed tubes). We used four different primer sets targeting bacteria, fungi, protists (cercozoans), and general eukaryotes. We quantified differences in richness, evenness, and community composition. Subsequently, we tested whether we could correctly infer habitat type and original sample identity after storage using a large reference dataset. We found stronger community composition differences with extended storage time and with higher storage temperature, and differences between open and closed tubes. However, for samples stored <28 days at a maximum of 20°C, changes were generally insignificant. Classification models successfully assigned most samples to their exact location of origin and correct habitat type even after 480 days storage. Even samples showing larger changes generally retained the original sample as the best match. For most biodiversity and forensic applications, storage of samples for days and even several weeks may thus not be a problem, if storage temperature does not exceed 20°C.
Long‐term outcomes following catheter ablation versus medical therapy in patients with persistent atrial fibrillation and heart failure with reduced ejection fraction
Authors: Zakeri Rosita , Ahluwalia Nikhil , Tindale Alexander , Omar Fatima , Packer Matthew , Khan Habib , Baker Victoria , Honarbakhsh Shohreh , Earley Mark J. , Sporton Simon , Schilling Richard J. , Jones David , Markides Vias , Hunter Ross J. , Wong Tom ,   on behalf of the ARC‐HF and CAMTAF Investigators
Published: October 2022

AimsThe ARC‐HF and CAMTAF trials randomized patients with persistent atrial fibrillation (AF) and heart failure (HF) to early routine catheter ablation (ER‐CA) versus pharmacological rate control (RC). After trial completion, delayed selective catheter ablation (DS‐CA) was performed where clinically indicated in the RC group. We hypothesized that ER‐CA would result in a lower risk of cardiovascular hospitalization and death versus DS‐CA in this population.Methods and resultsOverall, 102 patients were randomized (age 60 ± 11 years, left ventricular ejection fraction [LVEF] 31 ± 11%): 52 to ER‐CA and 50 to RC. After 12 months, patients undergoing ER‐CA had improved self‐reported symptom scores, lower New York Heart Association class (i.e. better functional capacity), and higher LVEF compared to patients receiving RC alone. During a median follow‐up of 7.8 (interquartile range 3.9–9.9) years, 27 (54%) patients in the RC group underwent DS‐CA and 34 (33.3%) patients died, including 17 (32.7%) randomized to ER‐CA and 17 (34.0%) randomized to RC. Compared with DS‐CA, a strategy of ER‐CA exhibited similar risk of all‐cause mortality (adjusted hazard ratio [aHR] 0.89, 95% confidence interval [CI] 0.44–1.77, p = 0.731) and combined all‐cause mortality or cardiovascular hospitalization (aHR 0.80, 95% CI 0.43–1.47, p = 0.467). However, analyses according to treatment received suggested an association between CA and improved outcomes versus RC (all‐cause mortality: aHR 0.43, 95% CI 0.20–0.91, p = 0.028; all‐cause mortality/cardiovascular hospitalization: aHR 0.48, 95% CI 0.24–0.94, p = 0.031).ConclusionsIn patients with persistent AF and HF, ER‐CA produces similar long‐term outcomes to a DS‐CA strategy. The association between CA as a treatment received and improved outcomes means there is still a lack of clarity regarding the role of early CA in selected patients. Randomized trials are needed to clarify this question.
Reductive Elimination or C−C Bond Activation with Model Ni, Pd, Pt Complexes? A High‐Accuracy Comparative Computational Analysis of Reactivity
Authors: Polynski Mikhail V. , Ananikov Valentine P. 
Published: October 2022

AbstractThe development of Pd‐ and Ni‐catalyzed reactions for C−C bond formation is one of the primary driving forces in modern organic synthesis and the fine chemical industry. However, understanding the role of conformational mobility in reaction mechanisms is a long‐standing challenge. We highlight the effect of a multirotamer (multiconformer) system on the effective Gibbs free energy of activation in the key C−C coupling process and promote the use of a simplified version of multiconformer transition state theory that is straightforward to apply. Multivariate regression helped to quantitatively map the effect of coupled organic substituents (their structural and electronic parameters), as well as to determine the relative activity of metals. We provide computational evidence for solvent control of the equilibrium in RE/C−C‐bond activation for some model complexes. We also demonstrate that Ni complexes, being unique in the catalysis of sp3‐sp3 couplings, can be more challenging for machine learning and computational chemistry. The modeling was performed at an exceptionally high level, DLPNO‐CCSD(T)/CBS//RIJCOSX‐PBE0‐D4/def2‐TZVP. The Conclusions section contains an infographic summarizing the key findings related to the fields of cross‐coupling catalysis, machine learning in catalysis, and computational chemistry.
Unconventional and Sustainable Synthesis of Polymethine Dyes: Critical Overview and Perspectives within the Framework of the Twelve Principles of Green Chemistry
Authors: Antenucci Achille , Nejrotti Stefano , Plata Maria Jesus Moran , Mariotti Nicole , Barbero Nadia 
Published: October 2022

AbstractTime, energy, and cost saving; waste reduction; health and safety preservation represent true milestones of green chemistry, as well as some of the most important aspects for the industrial synthesis of molecules having relevant technological applications. Herein, in the light of the non‐conventional and sustainable approaches towards polymethine dyes that appeared in the literature in the last decade, the twelve principles of green chemistry serve as a guideline for a critical overview of such protocols. The E factor and the EcoScale score for the considered procedures are also assessed, to provide numerical parameters for the evaluation of their impact.
Electrochemical Metal‐Catalyzed Azidoesterification of Alkenes
Authors: Zhou Kehan , Lv Chenglei , Fu Niankai 
Published: October 2022

AbstractWe report an efficient and sustainable electrocatalytic approach for azidoesterification of alkenes. The reaction proceeds by electrochemical iron‐catalyzed oxidation of commercially available carbazates to produce alkoxycarbonyl radicals. Upon addition across alkenes, the generated transient carbon‐centered radicals get trapped by azido metal complexes to furnish the alkene difunctionalization products. This mild, operationally simple protocol transforms a wide variety of alkenes into the corresponding β‐azido esters in good to excellent yields, thereby providing a practical access to β‐amino acid derivatives from simple and readily available starting materials.