bluuebunny/crossref_metadata_2025_split huggingface dataset:
The effects of a group‐deposit prize draw on the step counts of sedentary and low active adults
Authors: McCurdy Alex J. , Normand Matthew P. 
Published: February 2022

AbstractApproximately 78% of American adults do not engage in enough physical activity, which is problematic because physical activity is positively correlated with beneficial health outcomes. Contingency management (CM) interventions have been shown to produce clinically significant behavior change across a range of target behaviors and populations, including physical activity. Both prize‐based and deposit‐contract CM interventions work well and decrease the costs associated with intervention, but they can decrease the magnitude of potential payouts. The current study used a prize‐based CM intervention combined with a deposit contract in which each participant deposited money that was pooled in the prize system for all participants. This increased the potential magnitude of reinforcement while keeping costs low for each participant. Four obese and two healthy weight adults participated in the CM intervention, which was introduced according to a single‐case reversal design. Overall, participants took more steps during intervention than during baseline, with four participants regularly taking 10,000 or more steps during intervention.
Spectroscopic and theoretical studies of jet‐cooled 3‐cyanoindole ammonia clusters in the gas phase
Authors: Min Ahreum , Kim Jiwon , Moon Cheol Joo , Ahn Ahreum , Park Juhyeon , Choi Myong Yong 
Published: February 2022

AbstractThe structural information of 3‐cyanoindole ammonia cluster, 3CI(NH3)1, in molecular beams was investigated in the gas phase. We obtained UV–UV hole‐burning spectrum (UV–UV HB) to determine the number of conformers present in the molecular beams and examine their spectral features. As a result, single conformer of 3CI(NH3)1 was observed in the mass‐selected one‐color resonant two‐photon ionization (1C‐R2PI) spectroscopy. The origin band of 3CI(NH3)1 in the R2PI spectrum is redshifted by 122 and 71 cm−1 compared to those of the 3CI monomer and 3CI 1:1 water cluster, 3CI(H2O)1, respectively. The fully optimized geometries, relative energies, transition energies, binding energies, and electrostatic potential (ESP) of the 3CI monomer, 3CI(H2O)1, and 3CI(NH3)1 clusters were calculated at the B3LYP and TD‐B3LYP methods with the 6‐311++(d,p) basis set. The observed spectra are compared with the predictions of time‐dependent density functional theory calculations.
The α/β Hydrolase AzpM Catalyzes Dipeptide Synthesis in Alazopeptin Biosynthesis Using Two Molecules of Carrier Protein‐Tethered Amino Acid
Authors: Kawai Seiji , Katsuyama Yohei , Ohnishi Yasuo 
Published: February 2022

AbstractDuring the biosynthesis of alazopeptin, a tripeptide composed of two molecules of 6‐diazo‐5‐oxo‐L‐norleucine (DON) and one of alanine, the α/β hydrolase AzpM synthesizes the DON‐DON dipeptide using DON tethered to the carrier protein AzpF (DON‐AzpF). However, whether AzpM catalyzes the condensation of DON‐AzpF with DON or DON‐AzpF remains unclear. Here, to distinguish between these two condensation possibilities, the reaction catalyzed by AzpM was examined in vitro using a DON analogue, azaserine (AZS). We found that AzpM catalyzed the condensation between AZS‐AzpF and DON‐AzpF, but not between AZS‐AzpF and DON. Possible reaction intermediates, DON‐DON‐AzpF and AZS‐AZS‐AzpF, were also detected during AzpM‐catalyzed dipeptide formation from DON‐AzpF and AZS‐AzpF, respectively. From these results, we concluded that AzpM catalyzed the condensation of the two molecules of DON‐AzpF and subsequent hydrolysis to produce DON‐DON. Thus, AzpM is an unprecedented α/β hydrolase that catalyzes dipeptide synthesis from two molecules of a carrier protein‐tethered amino acid.
Ene‐Reductase: A Multifaceted Biocatalyst in Organic Synthesis
Authors: Kumar Roy Triptesh , Sreedharan Ramdas , Ghosh Pintu , Gandhi Thirumanavelan , Maiti Debabrata 
Published: February 2022

AbstractBiocatalysis integrate microbiologists, enzymologists, and organic chemists to access the repertoire of pharmaceutical and agrochemicals with high chemoselectivity, regioselectivity, and enantioselectivity. The saturation of carbon‐carbon double bonds by biocatalysts challenges the conventional chemical methodology as it bypasses the use of precious metals (in combination with chiral ligands and molecular hydrogen) or organocatalysts. In this line, Ene‐reductases (ERs) from the Old Yellow Enzymes (OYEs) family are found to be a prominent asymmetric biocatalyst that is increasingly used in academia and industries towards unparalleled stereoselective trans‐hydrogenations of activated C=C bonds. ERs gained prominence as they were used as individual catalysts, multi‐enzyme cascades, and in conjugation with chemical reagents (chemoenzymatic approach). Besides, ERs’ participation in the photoelectrochemical and radical‐mediated process helps to unlock many scopes outside traditional biocatalysis. These up‐and‐coming methodologies entice the enzymologists and chemists to explore, expand and harness the chemistries displayed by ERs for industrial settings. Herein, we reviewed the last five year's exploration of organic transformations using ERs.
Asymmetric Synthesis of Heterocyclic Chloroamines and Aziridines by Enantioselective Protonation of Catalytically Generated Enamines**
Authors: McLean Liam A. , Ashford Matthew W. , Fyfe James W. B. , Slawin Alexandra M. Z. , Leach Andrew G. , Watson Allan J. B. 
Published: February 2022

AbstractWe report a method for the synthesis of chiral vicinal chloroamines via asymmetric protonation of catalytically generated prochiral chloroenamines using chiral Brønsted acids. The process is highly enantioselective, with the origin of asymmetry and catalyst substituent effects elucidated by DFT calculations. We show the utility of the method as an approach to the synthesis of a broad range of heterocycle‐substituted aziridines by treatment of the chloroamines with base in a one‐pot process, as well as the utility of the process to allow access to vicinal diamines.
Determination of the Conversion and Efficiency for CO2 in an Atmospheric Pressure Microwave Plasma Torch
Authors: Wiegers Katharina , Schulz Andreas , Walker Matthias , Tovar Günter E. M. 
Published: February 2022

AbstractIn a 2.45 GHz plasma torch, carbon dioxide (CO2) has been converted into carbon monoxide (CO) and oxygen (O2) at atmospheric pressure. The conversion and the efficiency of the plasma have been determined using two independent measuring methods: mass spectrometry and Fourier transform infrared absorption spectroscopy. The conversion depends on the measurement position in the exhaust gas duct. The conversion values at the beginning of the exhaust gas duct are significantly higher (maximum conversion is 22 %) than in the thermalized state at the end of the duct. In the cold, thermalized state of the gas, the maximum conversion rate is 8 % at 1.5 eV molecule−1. The maximum efficiency of 25 % is achieved at approximatively 0.6 eV molecule−1 operating at a microwave power of 0.48 kW and a mass flow of 12 slm CO2.
Molecular ontology of the parabrachial nucleus
Authors: Karthik Samyukta , Huang Dake , Delgado Yaritza , Laing Justin J. , Peltekian Lila , Iverson Gabrielle N. , Grady Fillan , Miller Rebecca L. , McCann Corey M. , Fritzsch Bernd , Iskusnykh Igor Y. , Chizhikov Victor V. , Geerling Joel C. 
Published: February 2022

AbstractDiverse neurons in the parabrachial nucleus (PB) communicate with widespread brain regions. Despite evidence linking them to a variety of homeostatic functions, it remains difficult to determine which PB neurons influence which functions because their subpopulations intermingle extensively. An improved framework for identifying these intermingled subpopulations would help advance our understanding of neural circuit functions linked to this region. Here, we present the foundation of a developmental‐genetic ontology that classifies PB neurons based on their intrinsic, molecular features. By combining transcription factor labeling with Cre fate‐mapping, we find that the PB is a blend of two, developmentally distinct macropopulations of glutamatergic neurons. Neurons in the first macropopulation express Lmx1b (and, to a lesser extent, Lmx1a) and are mutually exclusive with those in a second macropopulation, which derive from precursors expressing Atoh1. This second, Atoh1‐derived macropopulation includes many Foxp2‐expressing neurons, but Foxp2 also identifies a subset of Lmx1b‐expressing neurons in the Kölliker–Fuse nucleus (KF) and a population of GABAergic neurons ventrolateral to the PB (“caudal KF”). Immediately ventral to the PB, Phox2b‐expressing glutamatergic neurons (some coexpressing Lmx1b) occupy the KF, supratrigeminal nucleus, and reticular formation. We show that this molecular framework organizes subsidiary patterns of adult gene expression (including Satb2, Calca, Grp, and Pdyn) and predicts output projections to the amygdala (Lmx1b), hypothalamus (Atoh1), and hindbrain (Phox2b/Lmx1b). Using this molecular ontology to organize, interpret, and communicate PB‐related information could accelerate the translation of experimental findings from animal models to human patients.
Two‐Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single‐Atom Catalyst for Oxygen Reduction Reaction
Authors: Li Feifei , Ai Haoqiang , Shen Shiying , Geng Jiazhong , Ho Lo Kin , Pan Hui 
Published: February 2022

AbstractTwo‐dimensional carbon nitride (2DCN) materials have emerged as an important class of 2D materials beyond graphene. However, 2DCN materials with nodal‐line semimetal characteristic are rarely reported. In this work, a new nodal‐line semimetal 2DCN with the stoichiometry C4N4 is designed by using density functional theory (DFT) calculations and its application to anchor single‐atom catalysts (SACs) for the oxygen reduction reaction (ORR) is investigated. C4N4 is a planar covalent network (sp2 hybridization) with regular holes formed by the four N atoms, which is dynamically, thermodynamically, and mechanically stable. The nodal line is contributed by the pz orbitals of C and px/y orbitals of N atoms. C4N4 shows an anisotropic Fermi velocity and high electron mobility. Because of its porous structure, C4N4 can anchor heteroatoms as SACs for electrocatalysis. C4N4 anchored with Fe or Co is shown to be highly active for the ORR with a rather high half‐wave potential of around 0.90 V, which is higher than those of SACs on other carbon nitrides. These findings may provide a new strategy to design novel substrates for SACs.
Nonlinear interaction of external perturbations in warm dense matter
Authors: Dornheim Tobias , Vorberger Jan , Moldabekov Zhandos A. , Bonitz Michael 
Published: February 2022

AbstractWe present extensive new ab initio path integral Monte Carlo (PIMC) results for an electron gas at warm dense matter conditions that is subject to multiple harmonic perturbations. In addition to the previously investigated nonlinear effects at the original wave number (Dornheim et al., Phys. Rev. Lett., 2020, 125, 085001) and the excitation of higher harmonics (Dornheim et al., Phys. Rev. Res., 2021, 3, 033231), the presence of multiple external potentials leads to mode‐coupling effects, which constitute the dominant nonlinear effect and lead to a substantially more complicated density response compared to linear response theory. One possibility to estimate mode‐coupling effects from a PIMC simulation of the unperturbed system is given in terms of generalized imaginary‐time correlation functions that have been recently introduced by Dornheim et al. (J. Chem. Phys., 2021, 155, 054110). In addition, we extend our previous analytical theory of the nonlinear density response of the electron gas in terms of the static local field correction (Dornheim et al., 2020, Phys. Rev. Lett., 125, 235001), which allows for a highly accurate description of the PIMC results with negligible computational cost.
Caching scheme for information‐centric networks with balanced content distribution
Authors: Dutta Nitul , Patel Shobhit K. , Faragallah Osama S. , Baz Mohammed , Rashed Ahmed Nabih Zaki 
Published: February 2022

SummaryInformation‐centric network (ICN) emphasizes on content retrieval without much bothering about the location of its actual producer. This novel networking paradigm makes content retrieval faster and less expensive by shifting data provisioning into content holder rather than content owner. Caching is the feature of ICN that makes content serving possible from any intermediate device. An efficient caching is one of the primary requirements for effective deployment of ICN. In this paper, a caching approach with balanced content distribution among network devices is proposed. The selection of contents to be cached is determined through universal and computed using Zipf's law. The dynamic change in popularity of contents is also considered to take make caching decisions. For balancing the cached content across the network, every router keeps track of its neighbor's cache status. Three parameters, the proportionate distance of the router from the client (pd), the router congestion (rc), and the cache status (cs), are contemplated to select a router for caching contents. The new caching approach is evaluated in the simulated environment using ndnSIM‐2.0. Three state‐of‐the‐art approaches, Leave Copy Everywhere (LCE), centrality measures‐based algorithm (CMBA), and a probability‐based caching (probCache), are considered for comparison. The proposed method of caching shows the better performance compared to the other three protocols used in the comparison.
Small inaccuracies in estimating narrow sapwood depth produce large error in sap velocity corrections
Authors: Niu Junfeng , Xu Yao , Peng Yunhui , Chen Yinjie , Zhao Ping 
Published: February 2022

AbstractClearwater corrections were proposed to deal with the situation that part of the heat dissipation (HD) or Granier probes was in contact with the non‐conducting xylem or heartwood in trees with shallow sapwood depth (<20 mm) (Ds). To perform these corrections requires an accurate determination of the Ds. However, in practice, it is often error‐prone to distinguish the sapwood from heartwood. This error may transmit into and potentially bias the Clearwater corrections. In the present study, we quantitatively analysed the responses of Clearwater corrections to assumed Ds error of up to a 2 mm range for two evergreen tree species: Eucalyptus citriodora and Acacia auriculiformis. We found that the corrected sap flux density (Js) was substantially affected by Ds inaccuracies. Underestimation of Ds led to overestimation of Js, and Js was underestimated more when Ds was overestimated of the equal magnitude. Relative error in Js increased quadratically with Ds error. By contrast, the responses of relative Js error to varying Js and Ds could be fitted by linear models. Decreasing Ds as well as increasing Js jointly increased the relative error in Js up to ~50%. This study provides convenient references for assessing the impact of Ds error on Js corrections, contributing to more reliable water consumption evaluations for trees and forest stands.
Evaluating bioinformatics pipelines for population‐level inference using environmental DNA
Authors: Macé Bastien , Hocdé Régis , Marques Virginie , Guerin Pierre‐Edouard , Valentini Alice , Arnal Véronique , Pellissier Loïc , Manel Stéphanie 
Published: February 2022

AbstractEnvironmental DNA is mainly not only used at the interspecific level, to quantify species diversity in ecosystems, but can also be used to quantify intraspecific genetic variability, thus avoiding the need to sample individual tissue. However, errors in the amplification and sequencing of eDNA samples can blur this intraspecific signal and strongly over‐estimate genetic diversity. Existing bioinformatics pipelines therefore need to be tested to evaluate whether reliable levels of intraspecific genetic variability can be derived from eDNA samples. Here, we compare the ability of twelve metabarcoding pipelines to detect intraspecific genetic variability combining five programs. All pipelines have common pre‐processing steps, a processing data step using programs among obiclean; DADA2; SWARM; and LULU. An additional chimera removal step is also investigated based on two programs (VSEARCH or DADA2). The case study was the natural intraspecific variation within Mullus surmuletus in experimental settings. We developed specific primers for this species, located on the mitochondrial D‐loop fragment (barcode MS‐DL06). Thirty‐nine individuals were collected from the Mediterranean Sea, placed into four aquariums, and their DNA was sequenced on this marker to build an intraspecific reference database. After filtering the aquarium water, DNA was extracted, amplified, and sequenced using the primer pair developed. We then quantified the number of true haplotypes returned by each pipeline and its capacity to eliminate most of the erroneous sequences. We show that the program DADA2 with a two‐parent chimeric sequence removal step is the best tool to estimate intraspecific diversity from eDNA. Furthermore, our approach was also able to detect true M. surmuletus haplotypes in two eDNA samples collected in the Mediterranean Sea. We conclude that the combination of an appropriate intrapopulation barcode and a denoising pipeline like DADA2 with a chimeric sequence removal step is promising to make population‐level inference using environmental DNA possible.
Unimanual sensorimotor learning—A simultaneous EEG‐fMRI aging study
Authors: Chettouf Sabrina , Triebkorn Paul , Daffertshofer Andreas , Ritter Petra 
Published: February 2022

AbstractSensorimotor coordination requires orchestrated network activity in the brain, mediated by inter‐ and intra‐hemispheric interactions that may be affected by aging‐related changes. We adopted a theoretical model, according to which intra‐hemispheric inhibition from premotor to primary motor cortex is mandatory to compensate for inter‐hemispheric excitation through the corpus callosum. To test this as a function of age we acquired electroencephalography (EEG) simultaneously with functional magnetic resonance imaging (fMRI) in two groups of healthy adults (younger N = 13: 20–25 year and older N = 14: 59–70 year) while learning a unimanual motor task. On average, quality of performance of older participants stayed significantly below that of the younger ones. Accompanying decreases in motor‐event‐related EEG β‐activity were lateralized toward contralateral motor regions, albeit more so in younger participants. In this younger group, the mean β‐power during motor task execution was significantly higher in bilateral premotor areas compared to the older adults. In both groups, fMRI blood oxygen level dependent (BOLD) signals were positively correlated with source‐reconstructed β‐amplitudes: positive in primary motor and negative in premotor cortex. This suggests that β‐amplitude modulation is associated with primary motor cortex “activation” (positive BOLD response) and premotor “deactivation” (negative BOLD response). Although the latter results did not discriminate between age groups, they underscore that enhanced modulation in primary motor cortex may be explained by a β‐associated excitatory crosstalk between hemispheres.
A computational comparative analysis of the binding mechanism of molnupiravir's active metabolite to RNA‐dependent RNA polymerase of wild‐type and Delta subvariant AY.4 of SARS‐CoV‐2
Authors: Celik Ismail , Tallei Trina E. 
Published: February 2022

AbstractThe antiviral drug molnupiravir targets the SARS‐CoV‐2 RNA‐dependent RNA polymerase (RdRP) enzyme. Early treatment with molnupiravir reduced the risk of hospitalization or death in at‐risk, unvaccinated adults with COVID‐19, according to phase 3 clinical trials. Many mutations have occurred within this virus as a result of its widespread distribution. The current study sought to determine whether mutations in the RdRP of Delta subvariant AY.4 (D‐AY.4 RdRP) influence the interaction of the enzyme with molnupiravir triphosphate (MTP), the active metabolite of molnupiravir. The interactions between the wild‐type (WT) RdRP and D‐AY.4 RdRP with MTP were evaluated based on molecular docking and dynamic simulation (MD) studies. The results show that the MTP interaction is stronger and more stable with D‐AY.4 RdRP than with WT RdRP. This study provides insight into the potential significance of administering MTP to patients infected with D‐AY.4 RdRP, which may have a more favorable chance of alleviating the illness. According to the findings of this study, MTP has a high likelihood of becoming widely used as an anti‐SARS‐CoV‐2 agent. The fact that MTP is not only cytotoxic but also mutagenic to mammalian cells, as well as the possibility that it may cause DNA damage in the host, have all been raised as potential concerns.
Histidine‐enhanced gene delivery systems: The state of the art
Authors: Hooshmand Seyyed Emad , Jahanpeimay Sabet Makkieh , Hasanzadeh Akbar , Kamrani Mousavi Seyede Mahtab , Haeri Moghaddam Niloofar , Hooshmand Seyed Aghil , Rabiee Navid , Liu Yong , Hamblin Michael R. , Karimi Mahdi 
Published: February 2022

AbstractGene therapy has emerged as a promising tool for treating different intractable diseases, particularly cancer or even viral diseases such as COVID‐19 (coronavirus disease 2019). In this context, various non‐viral gene carriers are being explored to transfer DNA or RNA sequences into target cells. Here, we review the applications of the naturally occurring amino acid histidine in the delivery of nucleic acids into cells. The biocompatibility of histidine‐enhanced gene delivery systems has encouraged their wider use in gene therapy. Histidine‐based gene carriers can involve the modification of peptides, dendrimers, lipids or nanocomposites. Several linear polymers, such as polyethylenimine, poly‐l‐lysine (synthetic) or dextran and chitosan (natural), have been conjugated with histidine residues to form complexes with nucleic acids for intracellular delivery. The challenges, opportunities and future research trends of histidine‐based gene deliveries are investigated.
Acute chest syndrome and COVID‐19 in hydroxyurea naïve sickle cell disease patient in a low resource setting
Authors: Mawalla William Frank , Nasser Ahlam , Jingu James Salumu , Joseph Happiness , Mmbaga Lilian Gasper , Shija Eunice , Kakumbula Helena , Lubuva Neema Budodi , Meda Collins , Chamba Clara 
Published: February 2022

AbstractAcute chest syndrome (ACS) is a severe complication of sickle cell disease (SCD) and one of the leading causes of mortality in SCD patients. The management of ACS is challenging and requires prompt intervention to halt clinical deterioration. With the outbreak of the Coronavirus Disease 2019 (COVID‐19) pandemic, which also primarily results in acute respiratory illness, the clinical picture and treatment outcome in SCD patients with ACS remain unknown. We present a case of a 30‐year‐old male who came in with features of painful vaso‐occlusive episode and haemolysis that later evolved to acute chest syndrome. Chest X‐ray showed pneumonic changes and mild bilateral pleural effusion, and nasal Reverse Transcription‐Polymerase Chain Reaction (RT‐PCR) for COVID‐19 test came out positive. He was managed supportively with simple transfusion, antibiotics, dexamethasone and oxygen support with a good clinical outcome. Presenting with non‐specific symptoms and similar respiratory symptoms and signs, the clinical picture of COVID‐19 can prove difficult to discern from that of ACS due to other causes. This report emphasizes a need for a higher index of suspicion whenever a SCD patient presents with symptoms of acute respiratory distress.