bluuebunny/crossref_metadata_2025_split huggingface dataset:
Direct structural analysis of a single acyl carrier protein domain in fatty acid synthase from the fungus Saccharomyces cerevisiae
Authors: Samani Elnaz Khalili , Chen Amy C. , Lou Jennifer W. , Dai David L. , Keszei Alexander F. A. , Tan Guihong , Boone Charles , Grininger Martin , Mazhab-Jafari Mohammad T. 
Published: January 2024

AbstractAcyl carrier protein (ACP) is the work horse of polyketide (PKS) and fatty acid synthases (FAS) and acts as a substrate shuttling domain in these mega enzymes. In fungi, FAS forms a 2.6 MDa symmetric assembly with six identical copies of FAS1 and FAS2 polypeptides. However, ACP spatial distribution is not restricted by symmetry owing to the long and flexible loops that tether the shuttling domain to its corresponding FAS2 polypeptide. This symmetry breaking has hampered experimental investigation of substrate shuttling route in fungal FAS. Here, we develop a protein engineering and expression method to isolate asymmetric fungal FAS proteins containing odd numbers of ACP domains. Electron cryomicroscopy (cryoEM) observation of the engineered complex reveals a non-uniform distribution of the substrate shuttling domain relative to its corresponding FAS2 polypeptide at 2.9 Å resolution. This work lays the methodological foundation for experimental study of ACP shuttling route in fungi.
Automatic feature engineering for catalyst design using small data without prior knowledge of target catalysis
Authors: Taniike Toshiaki , Fujiwara Aya , Nakanowatari Sunao , García-Escobar Fernando , Takahashi Keisuke 
Published: January 2024

AbstractThe empirical aspect of descriptor design in catalyst informatics, particularly when confronted with limited data, necessitates adequate prior knowledge for delving into unknown territories, thus presenting a logical contradiction. This study introduces a technique for automatic feature engineering (AFE) that works on small catalyst datasets, without reliance on specific assumptions or pre-existing knowledge about the target catalysis when designing descriptors and building machine-learning models. This technique generates numerous features through mathematical operations on general physicochemical features of catalytic components and extracts relevant features for the desired catalysis, essentially screening numerous hypotheses on a machine. AFE yields reasonable regression results for three types of heterogeneous catalysis: oxidative coupling of methane (OCM), conversion of ethanol to butadiene, and three-way catalysis, where only the training set is swapped. Moreover, through the application of active learning that combines AFE and high-throughput experimentation for OCM, we successfully visualize the machine’s process of acquiring precise recognition of the catalyst design. Thus, AFE is a versatile technique for data-driven catalysis research and a key step towards fully automated catalyst discoveries.
Meta-learning to address diverse Earth observation problems across resolutions
Authors: Rußwurm Marc , Wang Sherrie , Kellenberger Benjamin , Roscher Ribana , Tuia Devis 
Published: January 2024

AbstractEarth scientists study a variety of problems with remote sensing data, but they most often consider them in isolation from each other, which limits information flows across disciplines. In this work, we present METEOR, a meta-learning methodology for Earth observation problems across different resolutions. METEOR is an adaptive deep meta-learning model with several modifications that allow it to ingest images with a variable number of spectral channels and to predict a varying number of classes per downstream task. It uses knowledge mined from land cover information worldwide to adapt to new unseen target problems with few training examples. METEOR outperforms competing self-supervised approaches on five downstream tasks, showing its relevance to addressing novel and impactful geospatial problems with only a handful of labels.
Substantial reductions in non-CO2 greenhouse gas emissions reductions implied by IPCC estimates of the remaining carbon budget
Authors: Rogelj Joeri , Lamboll Robin D. 
Published: January 2024

AbstractCarbon budgets are quantifications of the total amount of carbon dioxide that can ever be emitted while keeping global warming below specific temperature limits. However, estimates of these budgets for limiting warming to 1.5 °C and well-below 2 °C include assumptions about how much warming can be expected from non-CO2 emissions. Here, we uncover the non-CO2 emissions assumptions that underlie the latest remaining carbon budget estimates by the Intergovernmental Panel on Climate Change and quantify the implication of the world pursuing alternative higher or lower emissions. We consider contributions of methane, nitrous oxide, fluorinated gases, and aerosols and show how pursuing inadequate methane emission reductions causes remaining carbon budgets compatible with the Paris Agreement temperature limits to be exhausted today, effectively putting achievement of the Paris Agreement out of reach.
Light oxygen isotopic composition in deep mantle reveals oceanic crust subduction before 3.3 billion years ago
Authors: Ouyang Dongjian , Bao Huiming , Byerly Gary R. , Li Qiuli 
Published: January 2024

AbstractCompositional heterogeneity exists in Earth’s deep mantle, which can be caused by the subduction of oceanic slabs. How early this process started on Earth remains highly debated due to the scarcity of early Archean materials with pristine mantle compositional signatures. Here, using the oxygen isotope and elemental compositions of fresh olivine grains in the 3.27-Ga komatiites of the Weltevreden Formation in the Barberton Greenstone Belt in Southern Africa, we discovered two groups of samples with primitive olivine grains. Group I exhibits normal mantle-like δ18O values and high Fo contents (δ18O = 4.9–5.4‰; Fo = 93–95); Group II is characterized by lower δ18O values with slightly lower Fo contents (δ18O = 3.6–4.7‰; Fo = 91–93). These δ18O values correlate with other geochemical proxies of olivine-poor iron-rich pyroxenite sources, indicating that the Weltevreden komatiites were derived from two distinct mantle sources. The existence of the low-δ18O magmas can be best explained by recycling of the altered oceanic crust into deep mantle arguably by subduction, which started 3.3 billion years ago and is responsible for the deep mantle heterogeneity in early Earth.
Controlled noninvasive modulation of deep brain regions in humans
Authors: Riis Thomas , Feldman Daniel , Mickey Brian , Kubanek Jan 
Published: January 2024

AbstractTranscranial focused ultrasound provides noninvasive and reversible approaches for precise and personalized manipulations of brain circuits, with the potential to transform our understanding of brain function and treatments of brain dysfunction. However, effective applications in humans have been limited by the human head, which attenuates and distorts ultrasound severely and unpredictably. This has led to uncertain ultrasound intensities delivered into the brain. Here, we address this lingering barrier using a direct measurement approach that can be repeatedly applied to the human brain. The approach uses an ultrasonic scan of the head to measure and compensate for the attenuation of the ultrasound by all obstacles within the ultrasound path. No other imaging modality is required and the method is parameter-free and personalized to each subject. The approach accurately restores operators’ intended intensities inside ex-vivo human skulls. Moreover, the approach is critical for effective modulation of deep brain regions in humans. When applied, the approach modulates fMRI Blood Oxygen Level Dependent (BOLD) activity in disease-relevant deep brain regions. This tool unlocks the potential of emerging approaches based on low-intensity ultrasound for controlled manipulations of neural circuits in humans.
Networked media and information ocean literacy: a transformative approach for UN ocean decade
Authors: Gerhardinger Leopoldo Cavaleri , Colonese Andre Carlo , Martini Rafael Gué , da Silveira Isabele , Zivian Anna , Herbst Dannieli Firme , Glavovic Bruce , Calvo Santiago Tejedor , Christie Patrick 
Published: January 2024

AbstractThe United Nations’ Ocean Decade calls for co-designing transformative science, ocean networks, and learning strategies to address ocean health decline and deep-blue social divides in ocean governance. Yet the transformative capacity to advance ocean sustainability pathways shared by the UN Ocean Decade ecosystem of partners is still under-realized in the early stages of this global campaign. This paper explores the conceptual and institutional implications of the combined use of marine learning networks (MLNs) and media and information ocean literacy (MIOL) approaches to strengthen capacities for ocean governance systems’ transformation (leadership, strategies, skills, and actions). We build upon an empirical case study of the self-organized, youth-led Brazilian Future Ocean Panel, applying a regional alternative to such a combined approach (namely Social-Environmental Educommunication) during a four-year transdisciplinary program. We reveal the synergistic benefits of MLNs and MIOL in empowering early-career ocean professionals and fostering their transformative capacity in ocean policymaking. Our findings emphasize the practical implications of these approaches for advancing ocean governance systems transformations in other regions. Insights are shared on MLNs and MIOL applications in the pursuit of transdisciplinary solutions, ocean governance transformation, capacity development, and effective responses to foundational challenges facing the UN Ocean Decade’s global efforts toward sustainability.
Reinforcement learning of adaptive control strategies
Authors: Held Leslie K. , Vermeylen Luc , Dignath David , Notebaert Wim , Krebs Ruth M. , Braem Senne 
Published: January 2024

AbstractHumans can up- or downregulate the degree to which they rely on task information for goal-directed behaviour, a process often referred to as cognitive control. Adjustments in cognitive control are traditionally studied in response to experienced or expected task-rule conflict. However, recent theories suggest that people can also learn to adapt control settings through reinforcement. Across three preregistered task switching experiments (n = 415), we selectively rewarded correct performance on trials with either more (incongruent) or less (congruent) task-rule conflict. Results confirmed the hypothesis that people rewarded more on incongruent trials showed smaller task-rule congruency effects, thus optimally adapting their control settings to the reward scheme. Using drift diffusion modelling, we further show that this reinforcement of cognitive control may occur through conflict-dependent within-trial adjustments of response thresholds after conflict detection. Together, our findings suggest that, while people remain more efficient at learning stimulus-response associations through reinforcement, they can similarly learn cognitive control strategies through reinforcement.
Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus
Authors: Zong Guangning , Desfougères Yann , Portela-Torres Paloma , Kwon Yong-Uk , Saiardi Adolfo , Shears Stephen B. , Wang Huanchen 
Published: January 2024

AbstractKinases that synthesize inositol phosphates (IPs) and pyrophosphates (PP-IPs) control numerous biological processes in eukaryotic cells. Herein, we extend this cellular signaling repertoire to viruses. We have biochemically and structurally characterized a minimalist inositol phosphate kinase (i.e., TvIPK) encoded by Terrestrivirus, a nucleocytoplasmic large (“giant”) DNA virus (NCLDV). We show that TvIPK can synthesize inositol pyrophosphates from a range of scyllo- and myo-IPs, both in vitro and when expressed in yeast cells. We present multiple crystal structures of enzyme/substrate/nucleotide complexes with individual resolutions from 1.95 to 2.6 Å. We find a heart-shaped ligand binding pocket comprising an array of positively charged and flexible side chains, underlying the observed substrate diversity. A crucial arginine residue in a conserved “G-loop” orients the γ-phosphate of ATP to allow substrate pyrophosphorylation. We highlight additional conserved catalytic and architectural features in TvIPK, and support their importance through site-directed mutagenesis. We propose that NCLDV inositol phosphate kinases may have assisted evolution of inositol pyrophosphate signaling, and we discuss the potential biogeochemical significance of TvIPK in soil niches.
Visible-light-induced tandem ring opening/1,6-conjugate addition of cyclobutanols with p-quinone methides under metal- and additive-free conditions
Authors: Zhou Tongyao , Zeng Jie , Liu Yang , Chen Hang , Wang Haifeng , Yan Qiongjiao , Wang Wei , Chen Fener 
Published: January 2024

A visible-light-mediated tandem ring opening/1,6-conjugate addition of cyclobutanols with p-quinone methides was developed. This protocol allowed the formation of δ,δ-diaryl ketones in the presence of a readily available organic photocatalyst.
A bi‐level planning strategy of a hydrogen‐supercapacitor hybrid energy storage system based on APA‐MOHHO
Authors: Lu Xinyu , Du Banghua , Zhu Wenchao , Yang Yang , Xie Changjun , Zhao Bo , Zhang Leiqi 
Published: January 2024

AbstractA bi‐level planning strategy of a hydrogen‐supercapacitor hybrid energy storage system (H‐S HESS) has been proposed in this study for wind power fluctuation suppression. The proposed system consists of a supercapacitor array and a hydrogen energy storage unit, and the bi‐level planning strategy consists of an Energy Management Level and a Capacity Configuration Level. In the upper level, with Hilbert–Huang transform frequency analysis, a novel energy management strategy based on adaptive power allocation (APA) is designed. The lower level applies multi‐objective Harris hawks optimizer to solve the optimal parameters of each device in the system. Based on the data measured from a 2‐MW wind system in a hydrogen‐electric coupled DC microgrid demonstration project, the optimal system capacity configuration scheme is obtained. The annualized cost of the system is $150,212, which is 41.1% lower than the scheme without optimization. The fluctuation unsuppressed rate of H‐S HESS is 0.64% under the APA strategy, which is only 0.14% higher than the conventional HESS (supercapacitor + lithium‐ion batteries) with the same annualized cost of system. The proposed strategy reduces the frequency of HESS operational power fluctuations, improves capacity configuration accuracy, and significantly decreases the cost gap between the proposed H‐S HESS and conventional structures.
Collisional excitation of propyne (CH3CCH) by He atoms
Authors: Ben Khalifa M. , Darna B. , Loreau J. 
Published: January 2024

Context. A detailed interpretation of the detected emission lines of environments where propyne (or methyl acetylene, CH3CCH) is observed requires access to its collisional rate coefficients with the most abundant species in the interstellar medium, namely, helium (He) or molecular hydrogen (H2).
Aims. We present the first three-dimensional potential energy surface (3D PES) for the CH3CCH-He molecular complex. We study the dynamics of the collision and report the first set of rate coefficients for temperatures up to 100 K for the collisional excitation of the lowest 60 ortho rotational levels and 60 para rotational levels of CH3CCH by He atoms.
Methods. We computed the 3D PES with the explicitly correlated coupled-cluster with a single-, double-, and perturbative triple-excitation method in conjunction with the augmented correlation-consistent triple zeta basis set (CCSD(T)-F12a/aug-cc-pVTZ). The 3D PES was then fitted to an analytical function and scattering computations of pure rotational (de-)excitation of CH3CCH by collision with He atoms were performed. State-to-state cross-sections were computed using the close coupling method for total energies up to 100 cm−1 and with the coupled states approximation at higher energies for both the ortho- and para- symmetries of CH3CCH.
Results. The PES we obtained is characterised by a large anisotropy and a potential well depth of 51.04 cm−1. By thermally averaging the collisional cross-sections, we determined the quenching rate coefficients for kinetic temperatures up to 100 K. A strong and even Δj propensity rule at almost all collision energies is present for CH3CCH-He complex. To evaluate the impact of rate coefficients on the analysis of observations, we carried out non-local thermodynamic equilibrium radiative transfer computations of the excitation temperatures and we demonstrate that local thermodynamic equilibrium conditions are not typically fulfilled for the propyne molecule.
Effectiveness of Medical Cannabis for the Treatment of Depression: A
Naturalistic Outpatient Study
Authors: Specka Michael , Bonnet Udo , Schmidberg Lisa , Wichmann Julian , Keller Martin , Scholze Christian , Scherbaum Norbert 
Published: January 2024

Abstract
Background There is a lack of studies on the course and effectiveness of
medical cannabis in the treatment of major depressive disorder (MDD).
Methods Retrospective longitudinal (18 weeks) study of n=59
outpatients with MDD, treated with medical cannabis via a telemedical platform.
Previous treatment with antidepressant medication was required for inclusion
into the study. Standardized data collection was carried out at entry and during
monthly consultations. Severity of depression was measured on a 0–10
point rating scale. Side-effects were assessed by a checklist.
Results Patients were 20–54 years old; 72.9% were male;
one third reported times of regular cannabis consumption within the previous
five years. Drop-out rate was 22% after 18 weeks. Mean severity of
depression decreased from 6.9 points (SD 1.5) at entry to 3.8 points (2.7) at
week 18 (baseline observation carried forward; 95% CI for the mean
difference: 2.4 to 3.8; p<0.001). A treatment response
(>50% reduction of the initial score) was seen in 50.8%
at week 18. One third of patients complained about side effects, none was
considered as severe. Concomitant antidepressant medication (31% of
patients) was not associated with outcome.
Conclusions Medical cannabis was well tolerated and dropout rate was
comparable to those in clinical trials of antidepressant medication. Patients
reported a clinically significant reduction of depression severity. Further
research on the effectiveness of medical cannabis for MDD seems warranted. Risks
of this medication, such as sustaining or inducing a cannabis use disorder, or
side effects such as poor concentration, must be taken into consideration.
Interprofessionelle Evaluation der „Soft Skills“ von Studierenden des Praktischen Jahres
Authors: Polk Marie-Luise , Neudert Marcus , Lüdke Theresa , Miragall Victoria , Güldner Christian 
Published: January 2024

Zusammenfassung
Zielsetzung Die vorliegende Studie beschäftigt sich mit der Implementierung eines Fragebogens mit 360°-Evaluation zur Beurteilung der Leistungen der Studierenden im PJ. Ein besonderer Fokus wird hierbei auf die „Soft Skills“ (Selbstkompetenz, Methodenkompetenz, Sozialkompetenz) gelegt, deren Bewertung im Medizinstudium bislang nicht flächendeckend stattfindet.
Material und Methoden Die Studie wurde prospektiv mit 21 PJ-Studierenden der Medizinischen Fakultät der TU Dresden durchgeführt. Die Bewertung erfolgte mittels eines selbst konzipierten Fragebogens, welcher in 4 Teilkompetenzen (Selbstkompetenz, Methodenkompetenz, Sozialkompetenz, klinische Fähig- und Fertigkeiten) aufgeteilt wurde, die mittels 6-stufiger Likert-Skala bewertet werden konnten. In die Bewertung waren 4 Professionen involviert: Ärztlicher Dienst, Pflegedienst, Funktionsdienst und Verwaltung.
Ergebnisse Im Mittel konnten die stärksten Defizite hinsichtlich des Selbstbewusstseins, der Leistungsbereitschaft und der Konfliktfähigkeit von Studierenden im PJ aufgedeckt werden. Eine sehr gute Performance zeigten die Studierenden bei der Durchführung einer Anamnese und Grundfertigkeiten der klinischen Untersuchung.
Schlussfolgerung Die Implementierung eines 360°-Feedbacks ist fach- und professionsübergreifend möglich und sinnvoll für Studierende im Praktischen Jahr. Eine derart persönliche und interprofessionelle Rückmeldung ist bisher nicht flächendeckend vorhanden. Der Fragebogen stellt das erste umfassende Messinstrument von Soft Skills für Medizinstudierende dar und bietet eine gute Grundlage für ein umfassendes Feedback.
Split Anterolateral Thigh Flap: A New Classification of Anatomical Variants and a Surgical Planning Algorithm
Authors: Shih Hsiang-Shun , Chiu Ting-Han , Jeng Seng-Feng , Chen Jill 
Published: January 2024

Abstract
Background Split anterolateral thigh flap is a versatile reconstruction option, yet long underestimated as no practical perforator classification and no optimal strategy were present. Harvesting “capillary nonsizable perforators” could potentially expand flap splits to those with no existing multiple sizable perforators. Concerns over defect characteristics, recipient vessels, pedicle length, and split timing should all be weighted equally in designing the suitable flap. Refinement is thus required to enable precise reconstructions.
Methods All patients undergoing anterolateral thigh flap harvests between 2014 and 2021 performed by a single surgeon were included. The perforator patterns of sizable pedicle, course, origin, and further successful flap-split methods were documented. Surgical outcome of flap survival was analyzed.
Results Anatomical variants of 134 (48.4%) dual, 123 (44.4%) single, and 20 (7.2%) no sizable perforators were found in a total of 277 anterolateral thigh flaps. The overall flap survival rate was 97.5%. Flap split was performed in 82 flaps, including 29 single and 5 no sizable perforator cases previously considered “unsplittable,” by utilizing a series of direct skin paddle split, capillary nonsizable perforators harvesting, and flow-through anastomosis technique. Comparable flap survivals were found between split and nonsplit flaps as well as between split segments supplied by sizable and capillary nonsizable perforators. Primary closure was achieved in 98.9% of the thigh donor sites.
Conclusion A new classification of the common anterolateral thigh flap anatomical variants was proposed and a comprehensive algorithm of split flap strategy was developed along with the innovative “fabricate” concept.
Continuous Positive Airway Pressure versus Nasal Intermittent Positive Pressure Ventilation in Preterm Neonates: What if Mean Airway Pressures Were Equivalent?
Authors: Mukerji Amit , Keszler Martin 
Published: January 2024

Respiratory support for preterm neonates in modern neonatal intensive care units is predominantly with the use of noninvasive interfaces. Continuous positive airway pressure (CPAP) and nasal intermittent positive pressure ventilation (NIPPV) are the prototypical and most commonly utilized forms of noninvasive respiratory support, and each has unique gas flow characteristics. In meta-analyses of clinical trials till date, NIPPV has been shown to likely reduce respiratory failure and need for intubation compared to CPAP. However, a significant limitation of the included studies has been the higher mean airway pressures used during NIPPV. Thus, it is unclear to what extent any benefits seen with NIPPV are due to the cyclic pressure application versus the higher mean airway pressures. In this review, we elaborate on these limitations and summarize the available evidence comparing NIPPV and CPAP at equivalent mean airway pressures. Finally, we call for further studies comparing noninvasive respiratory support modes at equal mean airway pressures.
Key Points