bluuebunny/crossref_metadata_2025_split huggingface dataset:
Translocation of Proteins into Mitochondria
Authors: Hoogenraad Nicholas J. , Ryan Michael T. 
Published: July 2002

AbstractThe translocase of the outer mitochondrial membrane (TOM) is composed of receptors, a channel protein, and its modulators that function together to import proteins into mitochondria. Although the import pathway of proteins directed to the mitochondrial matrix has been well characterized, recent studies into the import pathway taken by proteins into the other submitochondrial compartments have broadened our understanding into the way the TOM machinery recognizes, interacts, and translocates proteins.
GeneFIND web server for protein family identification and information retrieval.
Authors: Wu C H , Shivakumar S , Shivakumar C V , Chen S C 
Published: July 2002

Abstract
SUMMARY: An integrated database and search system has been developed for protein family identification and information retrieval, as an approach to undertake the highly complex, genomic-scale problem of molecular sequence database search and organization. AVAILABILITY: http://diana.uthct.edu CONTACT: wu@uthct.edu
PredAcc: prediction of solvent accessibility.
Authors: Mucchielli-Giorgi M H , Hazout S , Tuff√©ry P 
Published: July 2002

Abstract
SUMMARY: PredAcc is a tool for predicting the solvent accessibility of protein residues from the sequence at different relative accessibility levels (0-55%). The prediction rate varies between 70. 7% (for 25% relative accessibility) and 85.7% (for 0% relative accessibility). Amino acids are predicted in four categories: almost certainly hidden and almost certainly exposed with a given a posteriori prediction error, probably hidden and probably exposed otherwise. AVAILABILITY: http://condor.urbb.jussieu.fr/PredAccCfg.html CONTACT: tuffery@urbb.jussieu.fr
MIPSIM: similarity analysis of molecular interaction potentials
Authors: Miquel de
   Càceres  , Villà Jordi , Lozano Juan J. , Sanz Ferran 
Published: July 2002

Abstract
Summary: MIPSIM is a computational package designed to analyse and compare 3D distributions of molecular interaction potentials (MIP) of series of biomolecules.
Availability: MIPSIM software is freely distributed to non-profit academic institutions through its web site: http://www1.imim.es/mipsim. Other organizations must contact the developers. GAMESS (http://www.msg.ameslab.gov/GAMESS/GAMESS.html) and GRID (peter@biop.ox.ac.uk) are external software required to perform some of the MIPSIM computations. They are obtained under conditions similar to MIPSIM’s.
Contact: mipsim@imim.es
* To whom correspondence should be addressed.
Host races in plant–feeding insects and their importance in sympatric speciation
Authors: Drès Michele , Mallet James 
Published: July 2002

The existence of a continuous array of sympatric biotypes—from polymorphisms, through ecological or host races with increasing reproductive isolation, to good species—can provide strong evidence for a continuous route to sympatric speciation via natural selection. Host races in plant–feeding insects, in particular, have often been used as evidence for the probability of sympatric speciation. Here, we provide verifiable criteria to distinguish host races from other biotypes: in brief, host races are genetically differentiated, sympatric populations of parasites that use different hosts and between which there is appreciable gene flow. We recognize host races as kinds of species that regularly exchange genes with other species at a rate of more thanca. 1% per generation, rather than as fundamentally distinct taxa. Host races provide a convenient, although admittedly somewhat arbitrary intermediate stage along the speciation continuum. They are a heuristic device to aid in evaluating the probability of speciation by natural selection, particularly in sympatry. Speciation is thereby envisaged as having two phases: (i) the evolution of host races from within polymorphic, panmictic populations; and (ii) further reduction of gene flow between host races until the diverging populations can become generally accepted as species. We apply this criterion to 21 putative host race systems. Of these, only three are unambiguously classified as host races, but a further eight are strong candidates that merely lack accurate information on rates of hybridization or gene flow. Thus, over one–half of the cases that we review are probably or certainly host races, under our definition.Our review of the data favours the idea of sympatric speciation via host shift for three major reasons: (i) the evolution of assortative mating as a pleiotropic by–product of adaptation to a new host seems likely, even in cases where mating occurs away from the host; (ii) stable genetic differences in half of the cases attest to the power of natural selection to maintain multilocus polymorphisms with substantial linkage disequilibrium, in spite of probable gene flow; and (iii) this linkage disequilibrium should permit additional host adaptation, leading to further reproductive isolation via pleiotropy, and also provides conditions suitable for adaptive evolution of mate choice (reinforcement) to cause still further reductions in gene flow. Current data are too sparse to rule out a cryptic discontinuity in the apparently stable sympatric route from host–associated polymorphism to host–associated species, but such a hiatus seems unlikely on present evidence. Finally, we discuss applications of an understanding of host races in conservation and in managing adaptation by pests to control strategies, including those involving biological control or transgenic parasite–resistant plants.
Loneliness and social support as key contributors to burnout among Canadians workers in the third wave of the COVID-19 pandemic: A cross-sectional study
Authors: Card Kiffer G , Bodner Aidan , Li Richard , Lail Simran , Aran Niloufar , Grewal Ashmita , Skakoon-Sparling Shayna 
Published: September 2022

Abstract

Objective
COVID-19 has dramatically affected Western Society's relationship with work and contributed to increased worker burnout. Existing studies on burnout have mostly emphasized workplace culture, leadership, and employee engagement as key contributors to burnout. In this cross-sectional study, we examine the associations between Malach-Pines Short Burnout Measure (MPSBM) scores and participant's self reported personal characteristics, financial strain, workplace conditions, work-life balance, and social inclusion among Canadians living during the third wave of the COVID-19 pandemic.

Methods
To identify the most salient correlates of burnout, Canadian residents, aged 16+, were recruited using paid social media advertisements in French and English to complete a cross-sectional study. Multivariable linear regression and dominance analysis identified the most salient correlates of MPSBM scores. Exposure variables included demographic factors, financial strain, workplace conditions, work-life balance, social support, and loneliness.

Results
Among 486 participants, family social support (adjusted β = −0.14, 95%CI = −0.23, −0.05), emotional loneliness (adjusted β = 0.26, 95% CI = 0.18, 0.35), insufficient sleep (adjusted β = 0.38, 95% CI = 0.16, 0.60) and “me time” (adjusted β = 0.22, 95% CI = 0.03, 0.42), and indicators of financial security (e.g., owning vs renting; adjusted β = −0.36, 95% CI = −0.54, −0.17; insufficient pay: adjusted β = −0.36, 95% CI = −0.54, −0.17) were key burnout indicators. People with a bachelor's degree (vs ≤high school diploma; adjusted β = 0.29, 95% CI = 0.01, 0.58) also had higher burnout scores.

Conclusion
Interventions addressing workplace culture, leadership, and other proximal workplace stressors, while important, are likely insufficient to meet the needs of workers. Our findings suggest that broader, holistic multicomponent approaches that address multiple upstream dimensions of health—including mental health—are likely necessary to prevent and reduce burnout.
Biologics‐Loaded Photothermally Dissolvable Hyaluronic Acid Microneedle Patch for Psoriasis Treatment
Authors: Wu Dan , Shou Xin , Yu Yunru , Wang Xiaocheng , Chen Guopu , Zhao Yuanjin , Sun Lingyun 
Published: September 2022

AbstractEmerging biologics, such as monoclonal antibodies (mAbs), are the most promising treatment for psoriasis, while their effective delivery to the local inflammatory area of the skin is a challenge. Here, a novel photo‐thermally dissolvable hyaluronic acid microneedle patch is presented with biologics IL‐17 mAbs and MXene encapsulation for psoriasis treatment. As the microneedles possess suitable mechanical strength and great biocompatibility, they can puncture the skin with minimal immune response. In addition, owing to the advantages of superior photothermal conversion efficiency of MXene additive, the microneedle patch can rapidly melt and release the encapsulated IL‐17 mAbs into the dermis under near‐infrared light irradiation for effective anti‐inflammatory effect around the psoriasis lesions. Based on these features, the multifunctional microneedle patch can effectively reduce psoriasis‐like skin inflammation in an imiquimod‐induced animal model, resulting in a desired therapeutic effect. Thus, the proposed microneedle delivery system provides a safer and effective strategy for psoriasis treatment, which is also valuable to improve the clinical efficacy of biologics‐based treatment for other chronic inflammatory autoimmune diseases.
Bimetallic Rechargeable Al/Zn Hybrid Aqueous Batteries Based on Al–Zn Alloys with Composite Electrolytes
Authors: Yang Xiaohu , Zhang Chen , Chai Luning , Zhang Wenming , Li Zhanyu 
Published: September 2022

AbstractAluminum is abundant and exhibits a high theoretical capacity and volumetric energy density. Additionally, the high safety of aqueous aluminum‐ion batteries makes them strong candidates for large‐scale energystorage systems. However, the frequent collapse of the cathode material and passive oxide film results in the difficult development of aqueous aluminum‐ion batteries. This work provides a novel battery system, namely, Al–Zn/Al(OTF)3+HOTF+Zn(OTF)2/AlxZnyMnO2·nH2O, with a mixed electrolyte. The cathode applies MnO topology transformation to ensure that the cathode forms AlxMnO2·nH2O. Topology transformation alters the structure of the cathode material so that Zn2+ can be intercalated into the AlxMnO2·nH2O spinel structure to provide support for the material structure. Regarding the anode, Zn2+ in the electrolyte is deposited onto Al of the anode to produce a regional Al–Zn alloy. Zn2+ is reduced to Zn metal during discharging, which adds a platform for secondary discharge beneficial for battery capacity enhancement. This system can provide a 1.6 V discharge platform, while the first cycle discharge can reach 554 mAh g‐1, thereby maintaining a high capacity of 313 mAh g‐1 after 100 cycles. This study provides a new idea for the further development of aqueous aluminum‐ion batteries (AAIBs).
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Authors: Bursch Markus , Mewes Jan‐Michael , Hansen Andreas , Grimme Stefan 
Published: September 2022

AbstractNowadays, many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share of these quantum‐chemical calculations applies density functional theory (DFT) evaluated in atomic‐orbital basis sets. This work provides best‐practice guidance on the numerous methodological and technical aspects of DFT calculations in three parts: Firstly, we set the stage and introduce a step‐by‐step decision tree to choose a computational protocol that models the experiment as closely as possible. Secondly, we present a recommendation matrix to guide the choice of functional and basis set depending on the task at hand. A particular focus is on achieving an optimal balance between accuracy, robustness, and efficiency through multi‐level approaches. Finally, we discuss selected representative examples to illustrate the recommended protocols and the effect of methodological choices.
The First Chiro‐Inositol Organosilicon Ferroelectric Crystal
Authors: Zhang Zhi‐Xu , Song Xian‐Jiang , Li Yi‐Rong , Chen Xiao‐Gang , Zhang Yao , Lv Hui‐Peng , Tang Yuan‐Yuan , Xiong Ren‐Gen , Zhang Han‐Yue 
Published: September 2022

AbstractOrganosilicons have been used extensively in aerospace, electronics, food, medicine and other fields, due to their low viscosity, hydrophobicity, corrosion resistance, non‐toxic, and physiologically inert features. Despite extensive interest, however, organosilicon ferroelectric crystals have never been found. Here, by using the chemical design strategy, we successfully obtained a molecular ferroelectric D‐chiro‐inositol‐SiMe3 with polar P43 symmetry, whose spontaneous polarization can be electrically switchable on thin film. The introduction of organosilicon groups endows the thin films with excellent softness, ductility and flexibility (extremely low hardness of 72.8 MPa and small elastic modulus of 5.04 GPa) that are desirable for biomedical and human‐compatible applications. As the first case of organosilicon ferroelectric crystal to date, this work offers a new structural paradigm for molecular ferroelectrics, and highlights their potential for flexible bio‐electronic applications.
High‐Areal Density Single‐Atoms/Metal Oxide Nanosheets: A Micro‐Gas Blasting Synthesis and Superior Catalytic Properties
Authors: Kuai Long , Liu Li , Tao Qingmei , Yu Nan , Kan Erjie , Sun Na , Liu Shoujie , Geng Baoyou 
Published: September 2022

AbstractThe two‐dimensional nanosheets are conducive to not only endow opened surfaces for loading active metal atoms but also boost the mass transfer for the heterogeneous reactions. The challenge is how to load and stabilize single‐atoms on nanosheets in high‐areal densities. This work reports an efficient micro‐gas blasting (MGB) strategy to access versatile noble metal single‐atoms/metal oxide nanosheets, including Ir1/CoOx, Pd1/CeO2, etc. Especially for Pt/CeO2 nanosheets (Pt1/CeO2−S), the Pt loading is increased to 15 at%. The Pt1/CeO2−S catalysts from MGB are revealed to possess superior reactivity and tolerance in the model reaction of water‐gas shift (WGS). The Pt1/CeO2−S catalyst exhibit 2–3 times reactivity that of their thicker counterpart, single‐atom Pt1/CeO2 microspheric catalyst. Moreover, the single‐atom sites in Pt1/CeO2−S (1–10 %) catalysts are stable in a harsh WGS reaction condition of 10 % CO. This work thus paves a way to access the practical single‐atom catalysts.
Tailored Cross‐β Assemblies Establish Peptide “Dominos” Structures for Anchoring Undruggable Pharmacophores
Authors: Zhang Limin , Li Mengzhen , Wang Minxuan , Li Lingyun , Guo Mingmei , Ke Yubin , Zhou Peng , Wang Weizhi 
Published: September 2022

Abstractβ‐sheets have the ability to hierarchically stack into assemblies, and much effort has been spent on designing different peptides to regulate their assembly behaviors. Although the progress is remarkable, it remains challenging to manipulate them in a controllable way for achieving both tailored structures and specific functions. In this study, we obtained bola‐like peptides using de novo design and combinatorial chemical screening. By regulating the solvent‐accessible surface area of the peptide chain, a series of assemblies with different tilt angles and active sites of the β‐sheet were obtained, resembling collapsed dominos. The structure‐activity relationship of the optimized peptide NQ40 system was established and its ability to target the PD‐L1 was demonstrated. This study successfully established the structure‐function relationship of β‐sheets assemblies and has positive implications on the rational design of peptide assemblies that possess recognition abilities.
Hochbelastete Lastübertragungszonen mit stumpf gestoßener Bewehrung: Experimentelle Untersuchungen und numerische Simulationen
Authors: Proksch‐Weilguni Clemens , Decker Marion , Kollegger Johann 
Published: September 2022

AbstractIm modernen Tunnelbau sind der kontinuierliche Vortrieb mittels Tunnelbohrmaschine (TBM) und die Verwendung von Fertigteilsegmenten (Tübbinge) international etabliert. Bei dieser Baumethode stellt die Ausbildung der Tübbinglängsfuge, welche als trocken gestoßene Lastübertragungszone aufgefasst werden kann, aufgrund ihrer geometrischen Randbedingungen und möglichen Einbautoleranzen eine besondere Herausforderung dar. Eine Möglichkeit zur Ausbildung einer Tübbinglängsfuge bietet das von der TU Wien entwickelte Bewehrungskonzept, welches die Grundlage dieser Publikation bildet. Dabei erfolgt durch den Einsatz von stumpf gestoßenen Längsbewehrungsstäben in druckbeanspruchten Lastübertragungszonen eine Traglaststeigerung, die der Tragfähigkeit der stumpf gestoßenen Längsstäbe entspricht. Diese wird mittels experimenteller Versuche und numerischer Simulationen nachgewiesen. Experimentelle Untersuchungen und numerische Simulationen an Probekörpern mit einem Abstand zwischen den Stirnflächen und/oder einem seitlichen Versatz der gestoßenen Längsstäbe zeigten wesentlich geringere Traglaststeigerungen. Durch geeignete Maßnahmen bei der Tübbingherstellung und durch die Wahl des Stabdurchmessers der gestoßenen Längsbewehrung unter Berücksichtigung der zu erwartenden Einbautoleranzen können die Traglaststeigerungen des an der TU Wien entwickelten Bewehrungskonzepts auch in der Praxis umgesetzt werden.
Nitrothiazole‐Thiazolidinone Hybrids: Synthesis and in Vitro Antimicrobial Evaluation
Authors: Hart Dylan , Legoabe Lesetja J. , Jesumoroti Omobolanle J. , Jordaan Audrey , Warner Digby F. , Steventon Rebecca , Beteck Richard M. 
Published: September 2022

AbstractHerein we report the synthesis of novel compounds inspired by the antimicrobial activities of nitroazole and thiazolidin‐4‐one based compounds reported in the literature. Target compounds were investigated in vitro for antitubercular, antibacterial, antifungal, and overt cell toxicity properties. All compounds exhibited potent antitubercular activity. Most compounds exhibited low micromolar activity against S. aureus and C. albicans with no overt cell toxicity against HEK‐293 cells nor haemolysis against human red blood cells. Notably, compound 3b exhibited low to sub‐micromolar activities against Mtb, MRSA, and C. albicans. 3b showed superior activity (0.25 μg/ml) against MRSA compared to vancomycin (1 μg/ml).
Ordered PtCo Intermetallics Featuring Nitrogen‐Doped Carbon Prepared by Surface Coating Strategy for Oxygen Reduction Reaction
Authors: Chen Meida , Zhou Shangyan , Liao Wei , Wang Zhengcheng , Long Jin , Zhou Qian , Wang Qingmei 
Published: September 2022

AbstractImproving the activity and stability of Pt‐based electrocatalysts is essential for large‐scale commercial applications of fuel cells. The ordered Pt‐based alloy nanomaterials encapsulated by coating have attracted significant attention. Here, we displayed a surface coating strategy to synthesize structurally ordered PtCo alloy catalysts featuring nitrogen‐doped carbon (NC). Experimental results reveal that the sample with appropriate dopamine feeding content shows enhanced oxygen reduction activity and stability, which exhibits a mass activity of 1.36 mA ⋅ mg−1Pt and specific activity of 1.98 mA ⋅ cm−2, superior to those of excessive or low dopamine adding content samples and commercial Pt/C catalyst. The enhanced electrocatalytic performance of this catalyst was attributed to the combined effect including the protection of suitable thickness NC shells, strong electronic interaction and high ordering degree. In this work, the surface coating strategy provides available references to further improve the oxygen reduction performance of PtM alloy catalysts.
Investigations on the Shear Capacity of Stainless Steel for its Use in Steel and Composite Bridge Construction
Authors: Ungermann Dieter , Schweyher Janik 
Published: September 2022

AbstractThe paper deals with the shear capacity and the shear buckling behaviour of plates made of (lean) duplex stainless steel. For this purpose, twelve experimental tests on torsionally loaded square box girders were carried out to investigate the shear capacity. Two different materials and three different buckling slendernesses were investigated. An FE model was created and calibrated using the experimental results. Subsequently, a parameter study was carried out in order to be able to cover a larger buckling slenderness range. The experimental and numerical results were then compared with the specifications of EN 1993‐1‐4 and an assessment of the specifications is provided.
Bending Behavior of Deformed Steel Bridge Girder
Authors: Yamaguchi Eiki , Nakashima Daisuke , Amamoto Takuya 
Published: September 2022

AbstractThe first author was asked to evaluate the safety of a steel bridge on the municipal road with which the load of a truck running on the expressway underneath appeared to have collided. The bridge consists of two main girders and the orthotropic deck, and one of the main girders was found severely damaged. The damage includes the out‐of‐plane displacement of the lower part of the web, the bend/buckling of the transvers stiffeners and the separation of the transvers stiffeners from the web, the fracture of the bolted connections between the transvers stiffeners and the lateral struts. In the investigation, the deformation of the main girder due to collision is reproduced by the finite element analysis first. The result is quite satisfactory with the residual displacement in good agreement with that measured in situ. The steel girder deformed by the collision is then loaded to see its bending behavior. The result indicates that the initial stiffness is reduced by 14% and the reduction in the bending strength is 0.8%. The bending behavior is further investigated by removing the transverse stiffeners, since many of the transverse stiffeners were damaged rather badly. The results indicate that the contribution of the transverse stiffeners to the bending behavior is very little and that the damages of the transverse stiffeners is not a problem at all. Hence it may be concluded that the damaged girder due to collision doesn't threaten the safety of the bridge.
CFS Columns Under Buckling Interaction: Direct Strength Method Generalised Approach
Authors: Matsubara Gustavo Yoshio , de Miranda Batista Eduardo 
Published: September 2022

AbstractCold‐Formed Steel (CFS) members are highly susceptible to several structural instability phenomena, involving either individual (Local – L, Distortional – D and Global – G) or interaction (LD, LG, DG, and LDG) buckling modes. The buckling mode interaction of CFS columns and beams may lead to strength erosion compared to isolated modes and must be considered in structural design. The North American, Australian/New Zealand and Brazilian standards incorporated the Direct Strength Method (DSM) that provides accurate design approach for columns and beams affected by L, D, G, and LG buckling modes. Moreover, the coupled LD, DG, and LDG buckling modes are not currently considered in the DSM and many research projects have been focused on these topics. The procedure adopted by DSM estimates the CFS member strength through experimentally calibrated design strength curves, considering the relationship between the member elastic stability and the steel yielding property. In this context, the present paper presents the main results of the investigation, based on both experimental and finite element method numerical results, that conducted to calibrated Winter‐type strength curves for CFS columns covering LD, DG, and LDG buckling modes. To take into account the effect of the buckling modes interaction, the proposed procedure for design purposes incorporates the slenderness factors ratio RλDL = λD/λL and λG/ λmaxLD, with λmaxLD = max {λL, λD} and λL, λD, λG as the local, distortional and global slenderness factors, respectively.