bluuebunny/crossref_metadata_2025_split huggingface dataset:
Structures of Class I and Class II Transcription Complexes Reveal the Molecular Basis of RamA‐Dependent Transcription Activation
Authors: Hao Min , Ye Fuzhou , Jovanovic Milija , Kotta‐Loizou Ioly , Xu Qingqing , Qin Xiaohua , Buck Martin , Zhang Xiaodong , Wang Minggui 
Published: November 2021

AbstractTranscription activator RamA is linked to multidrug resistance of Klebsiella pneumoniae through controlling genes that encode efflux pumps (acrA) and porin‐regulating antisense RNA (micF). In bacteria, σ70, together with activators, controls the majority of genes by recruiting RNA polymerase (RNAP) to the promoter regions. RNAP and σ70 form a holoenzyme that recognizes ‐35 and ‐10 promoter DNA consensus sites. Many activators bind upstream from the holoenzyme and can be broadly divided into two classes. RamA acts as a class I activator on acrA and class II activator on micF, respectively. The authors present biochemical and structural data on RamA in complex with RNAP‐σ70 at the two promoters and the data reveal the molecular basis for how RamA assembles and interacts with core RNAP and activates transcription that contributes to antibiotic resistance. Further, comparing with CAP/TAP complexes reveals common and activator‐specific features in activator binding and uncovers distinct roles of the two C‐terminal domains of RNAP α subunit.
Liquid‐Assisted Single‐Layer Janus Membrane for Efficient Unidirectional Liquid Penetration
Authors: Zhao Zhihong , Ning Yuzhen , Ben Shuang , Zhang Xudong , Li Qiang , Yu Cunming , Jin Xu , Liu Kesong , Jiang Lei 
Published: November 2021

AbstractUnidirectional liquid penetration plays an important role in many fields, such as microfluidic devices, biological medical, liquid printing, and oil/water separation. Although there are some progresses in the liquid unidirectional penetration using a variety of Janus membranes with anisotropic wettability, it still remains a great difficulty for single‐layer Janus membranes with straight pore to balance spontaneous liquid penetration in positive direction and superior liquid resistance in the reverse direction. Herein, a liquid‐assisted strategy for single‐layer Janus membrane is developed, which can efficiently decrease the critical breakthrough pressure from superhydrophobic side to hydrophilic side and show little influence on that in the reverse direction. Consequently, unidirectional water penetration with high hydraulic pressure difference can be achieved. The Laplace pressure change along the thickness of the single‐layer Janus membranes is further discussed, and the mechanism by which the auxiliary liquid decreases the critical breakthrough pressure is revealed. Furthermore, this Janus membrane with unidirectional water penetration “diode” performance can be used to prevent liquid backflow in intravenous transfusion. It is believed that this work can open an avenue for people to design single‐layer Janus membrane with high pressure difference and find wide applications in unidirectional liquid transport.
Smart Flow Electrosynthesis and Application of Organodisulfides in Redox Flow Batteries
Authors: Chen Qiliang , Guo Wei , Fu Yongzhu 
Published: November 2021

AbstractElectrochemical techniques have been recognized as an environmentally friendly and sustainable synthetic way to form organodisulfides. However, searching for optimum conditions which suffers from time/material‐consuming caused by the uncertainty of reactant consumption has hindered its rapid and large‐scale development. Inspired by advanced nonaqueous redox flow batteries (NARFBs) technology, it is proposed a smart flow electrosynthesis (SFE) method of organodisulfides that the voltage curve of NARFBs can be utilized as a precise indicator to reflect the desired information about reactants and distinguish the end point of reaction automatically. This electrochemical method also exhibits certain universality and scalability. Additionally, organodisulfides generated in electrolytes can be used as active species for NARFBs without further purification, and their electrochemical properties are easily adjusted by changing raw materials, which effectively alleviate the waste in complex synthesis steps for optimizing and designing active materials separately. An organodisulfide dervied from isopropyl alcohol and carbon disulfide shows excellent cycling life (1000 cycles) with low capacity fade rate (0.024% per cycle). Taking advantages of the inherent NARFBs, this work not only proves a SFE strategy, but also supplies a green and low‐cost molecular engineering scheme for designing electroactive materials for energy storage.
How Does the Creep Stress Regulate Void Formation at the Lithium‐Solid Electrolyte Interface during Stripping?
Authors: Yan Hanghang , Tantratian Karnpiwat , Ellwood Kevin , Harrison Elisa T. , Nichols Mark , Cui Xiangyang , Chen Lei 
Published: November 2021

AbstractInterfacial instability from void formation at the solid–solid interface is one of the crucial challenges in solid‐state batteries. However, the fundamental mechanism as to how stress is generated in lithium and thus impacts void formation has not been established. A general creep/contact electro‐chemo‐mechanical model is herein developed to reveal the mechanisms of void formation at the Li/solid electrolyte (SE) interface during stripping. Li stress calculation is achieved by presuming that the strain‐rate‐dependent creep deformation of Li metal acts like that of an incompressible viscous fluid flow. The results demonstrate that the dominant mechanism that impedes void formation is the creep‐induced flux enhancement of vacancies, which are transported into Li metal for a non‐ideal Li/SE interface with pre‐existing interfacial defects. This contrasts with previous simulations on an ideal flat Li/SE interface in which the vacancy diffusion away from the interface is shown to govern whether voids are formed.
Use of the Diet History Questionnaire III to determine the impact of dysosmia on dietary quality
Authors: Allensworth Jordan J. , Schlosser Rodney J. , Smith Timothy L. , Mace Jess C. , Soler Zachary M. 
Published: November 2021

AbstractBackgroundDysosmia could alter dietary quality through mechanisms including changes in appetite, food choice, and subsequent nutritional intake. However, there are few studies that directly assess olfactory performance and dietary quality. In this pilot study, we aimed to measure dietary quality in patients with dysosmia compared with controls with normosmia.MethodsCommunity‐dwelling adults prospectively underwent olfactory testing using the Sniffin' Sticks test from which composite threshold, discrimination, and identification (TDI) scores were used to identify patients with dysosmia (TDI <31) and controls with normosmia (TDI ≥31). Participants completed the Diet History Questionnaire III (DHQ III), a standardized and validated tool for nutritional assessment developed by the National Institutes of Health. The Healthy Eating Index (HEI) was calculated to determine compliance with the US Dietary Guidelines for Americans.ResultsSixty patients were enrolled, including 29 patients with dysosmia and 31 controls with normosmia with no difference in age or sex among groups. A significant correlation between TDI score and HEI component score was seen for protein (r = 0.256; p = 0.048), dairy (r = 0.285; p = 0.027), and saturated fat (r = −0.262; p = 0.043) scores. Compared with controls with normosmia, patients with dysosmia were found to have less total protein and total dairy intake, as well as less total saturated fat intake.ConclusionsThis study found significantly altered nutritional quality in patients with reduced olfactory function, including decreased intake of protein, dairy, and saturated fats. These findings are relevant given the high prevalence of dysosmia in the aging population and previous studies showing associations with mortality.
Don't let imposter syndrome hold you back
Authors: Hodges Dawn Z. 
Published: November 2021

I received a text recently from a former colleague. She said, “I need a pep talk. My imposter syndrome is flaring up.” Dictionary.com defines imposter syndrome as “anxiety or self‐doubt that results from persistently undervaluing one's competence and active role in achieving success.” People with imposter syndrome are afraid of being “found out” as a fraud. It's common in a variety of professions — and a 2020 study by KPMG found approximately 75% of female executives have experienced it during their career.
The Catalytic Mechanism of Pdx2 Glutaminase Driven by a Cys‐His‐Glu Triad: A Computational Study
Authors: Pina André F. , Sousa Sérgio F. , Cerqueira Nuno M. F. S. A. 
Published: November 2021

AbstractThe catalytic mechanism of Pdx2 was studied with atomic detail employing the computational ONIOM hybrid QM/MM methodology. Pdx2 employs a Cys‐His‐Glu catalytic triad to deaminate glutamine to glutamate and ammonia – the source of the nitrogen of pyridoxal 5’‐phosphate (PLP). This enzyme is, therefore, a rate‐limiting step in the PLP biosynthetic pathway of Malaria and Tuberculosis pathogens that rely on this mechanism to obtain PLP. For this reason, Pdx2 is considered a novel and promising drug target to treat these diseases. The results obtained show that the catalytic mechanism of Pdx2 occurs in six steps that can be divided into four stages: (i) activation of Cys87, (ii) deamination of glutamine with the formation of the glutamyl‐thioester intermediate, (iii) hydrolysis of the formed intermediate, and (iv) enzymatic turnover. The kinetic data available in the literature (19.1–19.5 kcal mol−1) agree very well with the calculated free energy barrier of the hydrolytic step (18.2 kcal.mol−11), which is the rate‐limiting step of the catalytic process when substrate is readily available in the active site. This catalytic mechanism differs from other known amidases in three main points: i) it requires the activation of the nucleophile Cys87 to a thiolate; ii) the hydrolysis occurs in a single step and therefore does not require the formation of a second tetrahedral reaction intermediate, as it is proposed, and iii) Glu198 does not have a direct role in the catalytic process. Together, these results can be used for the synthesis of new transition state analogue inhibitors capable of inhibiting Pdx2 and impair diseases like Malaria and Tuberculosis.
Impact of physiologically diffuse versus focal pattern of coronary disease on quantitative flow reserve diagnostic accuracy
Authors: Scarsini Roberto , Fezzi Simone , Pesarini Gabriele , Del Sole Paolo Alberto , Venturi Gabriele , Mammone Concetta , Marcoli Michele , Gambaro Alessia , Tavella Domenico , Pighi Michele , Ribichini Flavio 
Published: November 2021

AbstractBackgroundFractional flow reserve (FFR) and instantaneous wave‐free ratio (iFR) disagree in about 20% of intermediate coronary lesions. As the physiological pattern of coronary artery disease has a significant influence on FFR‐iFR discordance, we sought to assess it may impact on the diagnostic accuracy of quantitative flow reserve (QFR).MethodsOne hundred and ninety‐four patients with 224 intermediate coronary lesions were investigated with iFR, FFR, and QFR. The physiological pattern of disease was assessed with iFR Scout pullback and QFR virtual pullback in all the cases.ResultsA predominantly physiologically focal pattern was observed in 81 (36.2%) lesions, whereas a predominantly physiologically diffuse was observed in 143 (63.8%) cases. QFR demonstrated a significant correlation (r = 0.581, p < 0.001) and a substantial agreement with iFR, both in diffuse (AUC = 0.798) and in focal (AUC = 0.812) pattern of disease. Discordance between QFR and iFR was observed in 51 (22.8%) lesions, consisting of iFR+/QFR− (64.7%) and iFR−/QFR+ (35.3%). Notably, the physiological pattern of disease was the only variable significantly associated with iFR/QFR discordance. QFR virtual pullback demonstrated an excellent agreement (83.9%) with iFR Scout pullback in classifying the physiological pattern of disease.ConclusionsQFR has a good diagnostic accuracy in assessing myocardial ischemia independently of the pattern of coronary disease. However, the physiological pattern of disease has an influence on the QFR/iFR discordance, which occurs in ~20% of the cases. The QFR virtual pullback correctly defined the physiological pattern of disease in the majority of the cases using the iFR pullback as reference.
Presacral dermoid cyst in a young female patient: A case report
Authors: Poudel Diptee , Shrestha Bibek Man , Kandel Bishnu Prasad , Shrestha Suraj , Kansal Ankush , Joshi Lakhey Paleswan 
Published: November 2021

AbstractPresacral dermoid cysts are rare, benign tumors of developmental origin that primarily affect women. Surgical resection is the mainstay of treatment for these cysts, even if asymptomatic, with the laparoscopic approach being safer and more efficient.
Emergency seeding of cool‐season annuals into perennial grass after fall drought
Authors: Xiong Yedan V. , Nave Renata L. G. , Griffith Andrew P. , Quinby Marcia P. , Bates Gary E. , Corbin Michael D. 
Published: November 2021

AbstractSpring establishment of cool‐season annual grasses into poorly producing orchardgrass (Dactylis glomerata L) (OG) swards may improve forage production and nutritive value in the southeastern United States following a fall drought. A randomized complete block experiment was conducted where annual ryegrass (Lolium multiflorum Lam.) (AR) or forage oat (Avena sativa L.) (FO) was interseeded into an existing OG stand over three seeding dates with (+) or without (–) a burndown herbicide (BD) treatment and compared with an OG monoculture (control). In 2017, after a warm and wet winter, the OG monoculture (control) was able to produce sufficient forage mass (FM) without significant reduction in nutritive value as compared with OG interseeded with AR or FO. In 2018, OG had approximately 2,600 lb acre–1 less FM than in 2017, suggesting that recurrent fall drought with unfavorable winter conditions resulted in long‐term damage to the perennial sward. Meanwhile, treatments without BD did not show higher FM in the beginning of the season. Burndown treatment in general increased FM and nutritive value. An economic analysis of the study also revealed results suggesting that interseeding AR and FO in the spring is not economically viable, as it may cost up to 10 times as much as the control.
Coupling of photoactive transition metal complexes to a functional polymer matrix**
Authors: Putra Miftahussurur Hamidi , Seidenath Sebastian , Kupfer Stephan , Gräfe Stefanie , Groß Axel 
Published: November 2021

AbstractConductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye‐sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light‐driven catalysis. In this computational study, we address the coupling of Ru‐based photosensitizers to a polymer matrix by combining two different first‐principles electronic structure approaches. We use a periodic density functional theory code to properly account for the delocalized nature of the electronic states in the polymer. These ground state investigations are complemented by time‐dependent density functional theory simulations to assess the Franck‐Condon photophysics of the present photoactive hybrid material based on a molecular model system. Our results are consistent with recent experimental observations and allow to elucidate the light‐driven redox chemical processes – eventually leading to charge separation – in the present functional hybrid systems with potential application as photocathode materials.
Perfluoroaryl and Perfluoroheteroaryl Reagents as Emerging New Tools for Peptide Synthesis, Modification and Bioconjugation
Authors: Brittain William D. G. , Coxon Christopher R. 
Published: November 2021

AbstractPeptides and proteins are becoming increasingly valuable as medicines, diagnostic agents and as tools for biomedical sciences. Much of this has been underpinned by the emergence of new methods for the manipulation and augmentation of native biomolecules. Perfluoroaromatic reagents are perhaps one of the most diverse and exciting tools with which to modify peptides and proteins, due principally to their nucleophilic substitution chemistry, high electron deficiency and the ability for their reactivity to be tuned towards specific nucleophiles. As discussed in this minireview, in recent years, perfluoroaromatic reagents have found applications as protecting groups or activating groups in peptide synthesis and as orthogonal handles for peptide modification. Furthermore, they have applications in chemoselective ‘tagging’, stapling and bioconjugation of peptides and proteins, as well as tuning of ‘drug‐like’ properties. This review will also explore possible future applications of these reagents in biological chemistry.
Molecular Scissors for Tailor‐Made Modification of Siloxane Scaffolds
Authors: Götz Tobias , Falk Alexander , Bauer Jonathan O. 
Published: November 2021

AbstractThe controlled design of functional oligosiloxanes is an important topic in current research. A consecutive Si−O−Si bond cleavage/formation using siloxanes that are substituted with 1,2‐diaminobenzene derivatives acting as molecular scissors is presented. The method allows to cut at certain positions of a siloxane scaffold forming a cyclic diaminosilane or ‐siloxane intermediate and then to introduce new functional siloxy units. The procedure could be extended to a direct one‐step cleavage of chlorooligosiloxanes. Both siloxane formation and cleavage proceed with good to excellent yields, high regioselectivity, and great variability of the siloxy units. Control of the selectivity is achieved by the choice of the amino substituent. Insight into the mechanism was provided by low temperature NMR studies and the isolation of a lithiated intermediate.
An NHC‐Stabilized H2GeBH2 Precursor for the Preparation of Cationic Group 13/14/15 Hydride Chains
Authors: Ackermann Matthias T. , Seidl Michael , Wen Fuwei , Ferguson Michael J. , Timoshkin Alexey Y. , Rivard Eric , Scheer Manfred 
Published: November 2021

AbstractThe synthesis, characterization and reactivity studies of the NHC‐stabilized complex IDipp ⋅ GeH2BH2OTf (1) (IDipp=1,3‐bis(2,6‐diisopropylphenyl)imidazolin‐2‐ylidene) are reported. Nucleophilic substitution of the triflate (OTf) group in 1 by phosphine or arsine donors provides access to the cationic group 13/14/15 chains [IDipp ⋅ GeH2BH2ERR1R2]+ (2 E=P; R, R1=H; R2=tBu; 3 E=P; R=H; R1, R2=Ph; 4 a E=P; R, R1, R2=Ph; 4 b E=As; R, R1, R2=Ph). These novel cationic chains were characterized by X‐ray crystallography, NMR spectroscopy and mass spectrometry. Moreover, the formation of the parent complexes [IDipp ⋅ GeH2BH2PH3][OTf] (5) and [IDipp ⋅ GeH3][OTf] (6) were achieved by reaction of 1 with PH3. Accompanying DFT computations give insight into the stability of the formed chains with respect to their decomposition.
Updated protocol: Effects of second responder programs on repeat incidents of family abuse: An updated systematic review and meta‐analysis
Authors: Davis Robert C. , Petersen Kevin , Weisburd David , Taylor Bruce 
Published: November 2021

AbstractThe US Department of Justice has extensively funded second responder programs. In England and Wales, funding of follow‐up with victims is largely funded by local Police and Crime Commissioners. While these programs rapidly gained popularity in the United States and are gaining popularity in other countries as well, the evidence regarding their effectiveness is mixed. Although some research has indicated that second responder programs can prevent repeat victimization, several experimental studies have suggested that these programs may actually increase the odds of abuse recurring. The purpose of the review is to compile and synthesize published and unpublished empirical studies of the effects of second responder programs on repeat incidents of family violence, including those studies completed after the original review. The Global Police Database (http://www.gpd.uq.edu.au/) provides a resource unavailable at the time of the initial review that will ensure that a comprehensive set of qualifying studies is identified. In the updated review, we will address the following questions: 1. What impact do second responder programs have on the number of subsequent calls to the police? 2. What impact do second responder programs have on abuse as measured on victim surveys? 3. Does the impact of second responder programs differ between experimental and quasi‐experimental studies or studies that employ different methods of drawing samples? Building on the original review, we also aim to expand our examination of effect size heterogeneity given sufficient data to do so. For instance, given the proposition that there may be only a small window of opportunity to intervene into the lives of family violence victims after an incident, the amount of time that elapses between a family violence call and the second response may be an important moderator of programmatic effects. Additional factors that could impact the effect of the intervention include the length of the follow‐up data collection period, the type of family violence complaint (e.g., intimate partner violence vs. elder abuse), and the sociodemographic characteristics of the victim and the offender (see generally Sherman, 2018). Ultimately, this review seeks not only to update the results of the prior review with additional research, but also to explore the mechanisms behind the observed effects in a way that provides utility for future policy creation.
De novo developed microsatellite markers in gill parasites of the genus Dactylogyrus (Monogenea): Revealing the phylogeographic pattern of population structure in the generalist parasite Dactylogyrus vistulae
Authors: Benovics Michal , Gettová Lenka , Šimková Andrea 
Published: November 2021

AbstractApproaches using microsatellite markers are considered the gold standard for modern population genetic studies. However, although they have found application in research into various platyhelminth taxa, they remained substantially underutilized in the study of monogeneans. In the present study, a newly developed set of 24 microsatellite markers was used to investigate the genetic diversity of the generalist monogenean species Dactylogyrus vistulae. The analyzed parasite specimens were collected from 13 cyprinoid species from 11 sites in the Apennine and Balkan peninsulas. A total of 159 specimens were genotyped at each of the loci and the number of alleles per locus ranged from 2 to 16, with a mean number of 6.958 alleles per locus. Exceptionally high genetic diversity was observed among D. vistulae individuals in the southern Balkans (mean NA per locus = 3.917), suggesting that generalist D. vistulae expanded from the south to the north in the Balkans and later into central Europe. The initial clustering analysis divided all investigated specimens into three major clusters; however, the results of the subsequent analyses revealed the existence of various subpopulations, suggesting that the population structure of D. vistulae is associated with the diversification of their cyprinoid hosts. In addition, the partition of the parasite population was observed in regions of the sympatric occurrence of two host species, indicating that these hosts may represent a barrier for gene flow, even for generalist parasite species.