bluuebunny/crossref_metadata_2025_split huggingface dataset:
G2Retro as a two-step graph generative models for retrosynthesis prediction
Authors: Chen Ziqi , Ayinde Oluwatosin R. , Fuchs James R. , Sun Huan , Ning Xia 
Published: May 2023

AbstractRetrosynthesis is a procedure where a target molecule is transformed into potential reactants and thus the synthesis routes can be identified. Recently, computational approaches have been developed to accelerate the design of synthesis routes. In this paper,we develop a generative framework 2 for one-step retrosynthesis prediction. 2 imitates the reversed logic of synthetic reactions. It first predicts the reaction centers in the target molecules (products), identifies the synthons needed to assemble the products, and transforms these synthons into reactants. 2 defines a comprehensive set of reaction center types, and learns from the molecular graphs of the products to predict potential reaction centers. To complete synthons into reactants, 2 considers all the involved synthon structures and the product structures to identify the optimal completion paths, and accordingly attaches small substructures sequentially to the synthons. Here we show that 2 is able to better predict the reactants for given products in the benchmark dataset than the state-of-the-art methods.
Atomistic modeling of metal–ligand chirality transfer and chiroptical properties of lead and tin hybrid perovskites
Authors: Fortino Mariagrazia , Mattoni Alessandro , Pietropaolo Adriana 
Published: May 2023

Models of chiral hybrid perovskites are studied byab initiomolecular dynamics, projected density of states, TD-DFT and ECD spectra calculations to clarify how the chiral bias affects the inorganic octahedra and how it differs in lead and tin cases.
Dynamic deformable transformer for end‐to‐end face alignment
Authors: Han Liming , Yang Chi , Li Qing , Yao Bin , Jiao Zixian , Xie Qianyang 
Published: May 2023

AbstractHeatmap‐based regression (HBR) methods have dominated for a long time in the face alignment field while these methods need complex design and post‐processing. In this study, the authors propose an end‐to‐end and simple enough coordinate‐based regression (CBR) method called Dynamic Deformable Transformer (DDT) for face alignment. Unlike general pre‐defined landmark queries, DDT uses Dynamic Landmark Queries (DLQs) to query landmarks' classes and coordinates together. Besides, DDT adopts a deformable attention mechanism rather than a regular attention mechanism which has a faster convergence speed and lower computational complexity. Experiment results on three mainstream datasets 300W, WFLW, and COFW demonstrate DDT exceeds the state‐of‐the‐art CBR methods by a large margin and is comparable to the current state‐of‐the‐art HBR methods with much less computational complexity.
Multimorbidität in Deutschland und ihre Bedeutung für
die Versorgung der Zukunft – eine Sekundärdatenanalyse basierend
auf 67 Mio. Versichertendaten
Authors: Schmitz Marie-Therese , Just Johannes Maximilian , Weckbecker Klaus , Schmid Matthias , Münster Eva 
Published: May 2023

Zusammenfassung
Hintergrund Multimorbidität ist in Praxis und Klinik eine
besondere Herausforderung. Epidemiologische Erkenntnisse basieren in Deutschland
auf Stichprobenuntersuchungen und methodische Probleme, wie das Fehlen einer
einheitlichen Definition, dominieren. Dies trotz der hohen geschätzten
Prävalenz unter Erwachsenen in Deutschland.
Methode Es wurden Daten der gesetzlichen Krankenversicherung, die als
'Informationssystem Versorgungsdaten' des ehemaligen Deutschen
Instituts für Medizinische Dokumentation und Information zur
Verfügung gestellt wurden, analysiert. Insgesamt konnten 67,3 Millionen
gesetzlich Versicherte des Jahres 2014 eingeschlossen werden.
Multimorbidität wurde durch das Vorhandensein von mindestens 3
Krankheiten aus einer Liste von 46 Krankheiten per ICD-10 definiert.
Ergebnisse Insgesamt sind 21.157.937 Personen und somit 31,4% des
Gesamtkollektivs als multimorbide definiert. Auffällig ist, dass
Männer einen späteren Verlaufsanstieg der
Multimorbidität im Alter von etwa 40 Jahren haben, während es
bei Frauen schon im Alter von etwa 35 Jahren zum Anstieg kommt. Unterschiedliche
Krankheitslast durch differierende Morbiditätskombinationen konnten in
den Alters- und Geschlechtsgruppen gezeigt werden.
Schlussfolgerung Das Verständnis der komplexen
Krankheitsinteraktionen in Abhängigkeit des Alters und Geschlechts muss
gestärkt werden. Interdisziplinäre Ansätze für
spezifische Versorgungskonzepte für Multimorbidität, adaptiert
an das Chronic Care Modell sollten erforscht werden, um eine optimale
Versorgungslage in Deutschland zu erwirken.
The Anabolic Effect of Fenugreek: A Systematic Review with
Meta-analysis
Authors: Isenmann Eduard , Alisauskas Pijus , Flenker Ulrich , Schalla Jan , Diel Patrick 
Published: May 2023

AbstractThe use of plant steroids to improve physical health and performance is becoming
increasingly popular. One of these plant steroids is diosgenin, which is mainly
available in fenugreek. As a result, some studies have been conducted to improve
physical health. Fenugreek extracts are also becoming increasingly popular in
the context of athletic performance. Based on these assumptions, a systematic
review with meta-analysis was conducted to evaluate the promoting effects of
fenugreek on strength performance, body composition, and hormone concentration.
Four databases were screened according to Preferred Reporting Items for
Systematic Reviews and Meta-Analyses (PRISMA) guidelines. The current version of
ReviewManager (RevMan) was used for the statistical evaluation. Seven studies
with 449 participants (378 male, 71 female) met the inclusion criteria. A small
effect of fenugreek was detected for total testosterone (standard mean
difference (SMD): 0.32; 95% confidence interval (CI): 0.09 0.55), free
testosterone (SMD: 0.24; 95% CI: −0.04, 0.52), lean body mass
(SMD: 0.19; 95% CI: −0.10, 0.49), fat mass (SMD: −0.19;
95% CI: −0.44, 0.05), and leg press performance (SMD: 0.22;
95% CI: −0.02, 0.47), in male athletes. The meta-analysis shows
that chronic application of fenugreek has performance-enhancing and anabolic
effects in male athletes, but no statements can be made for female athletes.
Peripheral Arterial Stiffness is Associated with Maximal Oxygen
Uptake in Athletes
Authors: Hashimoto Yuto , Okamoto Takanobu 
Published: May 2023

AbstractIncreased central arterial stiffness is associated with decreased maximal oxygen
uptake (V̇O2max). Endurance exercise training improves
arterial function throughout the whole body, but the relationship between
central and peripheral arterial stiffness and V̇O2max is
unknown. The present study investigated the relationship between central and
peripheral arterial stiffness and V̇O2max in
endurance-trained athletes. Twenty-one young male endurance-trained athletes and
12 sedentary controls were included in this study. Resting values for
carotid-femoral velocity and femoral-ankle pulse wave velocity were obtained to
assess central and peripheral arterial stiffness, respectively.
V̇O2max was obtained by incremental cycle ergometer
testing. Both carotid-femoral pulse wave velocity (P=0.019) and
femoral-ankle pulse wave velocity (P=0.028) were lower in athletes than
in controls. V̇O2max was significantly higher in athletes
compared to controls (P<0.001). Significant correlations were found
between carotid-femoral pulse wave velocity and V̇O2max
(r=–0.510, P=0.018) and between femoral-ankle pulse wave
velocity and V̇O2max (r=–0.472,
P=0.031) in athletes. However, no correlations were evident in controls.
These results suggest that higher V̇O2max is associated with
lower peripheral arterial stiffness in addition to central arterial stiffness
among endurance-trained athletes.
Die frühelektive endovaskuläre Versorgung der unkomplizierten Aortendissektion Typ B nach Stanford ist sicher
Authors: Betz Thomas , Pfister Karin , Schierling Wilma , Sachsamanis Georgios , Kasprzak Piotr , Oikonomou Kyriakos 
Published: May 2023

Zusammenfassung
Einleitung Die richtige Therapiewahl bei unkomplizierter Aortendissektion Typ B nach Stanford (TBAD) ist Gegenstand zahlreicher Publikationen. Neben einer konservativen Therapie kann eine frühelektive Behandlung (7–21 Tage nach dem Dissektionsereignis) durch Implantation einer thorakalen Endoprothese (TEVAR) durchgeführt werden, um das Risiko von aortenbezogenen Komplikationen im Spätverlauf zu reduzieren. Eine Subgruppe von Patienten profitiert hierbei bei Vorliegen von zusätzlichen anatomischen Risikofaktoren besonders von einer endovaskulären Therapie.
Material und Methoden Es wurde eine retrospektive Analyse aller Patienten, die am eigenen Zentrum bei einer TBAD therapiert wurden, durchgeführt.
Ergebnisse Im Zeitraum von 02/2017 bis 09/2021 wurden 61 Patienten mit TBAD behandelt. 55 Patienten (38 Männer; 17 Frauen, Durchschnittsalter von 63 ± 11 Jahren) wurden mittels TEVAR versorgt. Bei 11 Patienten (20%) lag eine komplizierte TBAD vor, bei 12 Patienten (22%) eine TBAD mit Hochrisikomerkmalen und bei 32 Patienten (58%) eine unkomplizierte TBAD. Der technische Erfolg der durchgeführten Prozeduren betrug 100%. Innerhalb der Gruppe der Patienten mit unkomplizierter TBAD ist kein Patient innerhalb der ersten 30 postoperativen Tage verstorben. Ein Patient (3%) mit unkomplizierter TBAD erlitt postoperativ einen Schlaganfall. Es wurden 2 Re-Interventionen bei SINE (Stentgraft-induzierter Entry; 4%) an Tag 7 und Tag 9 nach der Primäroperation durchgeführt.
Zusammenfassung Die frühelektive endovaskuläre Behandlung der unkomplizierten TBAD ist mit einer niedrigen perioperativen Komplikationsrate umsetzbar. Insbesondere bei Patienten mit Hochrisikomerkmalen ist diese in Kombination mit einer optimalen Medikation ein wichtiger Bestandteil der Therapie.
Decarboxylative Oxidation of Carboxylic Acids Using Photocatalysis and Copper Catalysis
Authors: Sun Zhankui , Zaman Muhammad Kashif , Khan Shah Nawaz , Cai Yuanyuan 
Published: May 2023

AbstractA decarboxylative oxidation of carboxylic acids was developed through visible-light-induced photocatalysis with molecular oxygen as a green oxidant and copper as a co-catalyst. This reaction worked smoothly on various type of acids, and could potentially be used in modifications of natural products. The high efficiency of this transformation was demonstrated on over 40 substrates.
The Genetic Association with Athlete Status, Physical Performance,
and Injury Risk in Soccer
Authors: Murtagh Conall F. , Hall Elliott C. R. , Brownlee Thomas E. , Drust Barry , Williams Alun G. , Erskine Robert M. 
Published: May 2023

AbstractThe aim of this review was to critically appraise the literature concerning the
genetic association with athlete status, physical performance, and injury risk
in soccer. The objectives were to provide guidance on which genetic markers
could potentially be used as part of future practice in soccer and to provide
direction for future research in this area. The most compelling evidence
identified six genetic polymorphisms to be associated with soccer athlete status
(ACE I/D; ACTN3 rs1815739; AGT rs699;
MCT1 rs1049434; NOS3 rs2070744; PPARA rs4253778), six
with physical performance (ACTN3 rs1815739; AMPD1 rs17602729;
BDNF rs6265; COL2A1 rs2070739; COL5A1 rs12722;
NOS3 rs2070744), and seven with injury risk (ACTN3 rs1815739;
CCL2 rs2857656; COL1A1 rs1800012; COL5A1 rs12722;
EMILIN1 rs2289360; IL6 rs1800795; MMP3 rs679620). As
well as replication by independent groups, large-scale genome-wide association
studies are required to identify new genetic markers. Future research should
also investigate the physiological mechanisms associating these polymorphisms
with specific phenotypes. Further, researchers should investigate the above
associations in female and non-Caucasian soccer players, as almost all published
studies have recruited male participants of European ancestry. Only after
robust, independently replicated genetic data have been generated, can genetic
testing be considered an additional tool to potentially inform future practice
in soccer.
Convergent Synthesis of the Octasaccharide Repeating Unit of the K55 Capsular Polysaccharide of Acinetobacter baumannii BAL_204 Strain
Authors: Misra Anup Kumar , Sahaji Samim , Shit Pradip 
Published: May 2023

AbstractSynthesis of the octasaccharide repeating unit of the K55 capsular polysaccharide of Acinetobacter baumannii BAL_204 strain has been achieved in very good yield using a convergent [5+3] block glycosylation strategy. The pentasaccharide and trisaccharide components were synthesized using sequential stereoselective glycosylations. The p-methoxybenzyl (PMB) group was used as temporary alkyl protecting group, which was removed under the thiophilic glycosylation condition by raising the temperature. A late-stage TEMPO-mediated selective oxidation of primary hydroxyl group into carboxylic acid allowed getting the d-glucuronic acid moiety in the octasaccharide. A combination of N-iodosuccinimide (NIS) and perchloric acid supported over silica (HClO4­-SiO2) was used as a thiophilic promoter for the activation of thioglycosides. HClO4-SiO2 was also used as a solid acid activator for glycosyl trichloroacetimidate derivative.
Extensive Rehabilitation of a Medically Compromised Patient with Vitamin-D Deficiency Using Dental Implants: A Case Report
Authors: Parakh Mayank Kumar , Shetty Manoj , Hegde Rakshith , Shetty Athma 
Published: May 2023

AbstractPatients often report to dental practice with a wide range of chief complaints. At times, young adult patients, seemingly fit clinically, report extensively damaged dentition. It is important that such patients be evaluated more extensively and the etiology if any, for such debilitated dentition, must be assessed. Dental implants are a successful treatment modality that helps to restore the function and esthetics of a patient. Early dental implant failure refers to the dental implant's failure to osseointegrate with the native bone during the phase of healing. This article describes one such young adult patient of 34 years, who presented with a history of dental implant failures without any underlying systemic comorbidities. The patient's elaborate history was taken and it was found that the patient had a severe vitamin D deficiency. Following treatment of the deficiency, the case was managed effectively with the help of a maxillary cement-retained implant-supported full-arch fixed prosthesis and, an implant and tooth-supported mandibular cast partial denture.
Learning and development needs for successful staff and consumer partnerships on healthcare quality improvement committees: a co-produced cross-sectional online survey
Authors: Cox Ruth , Kendall Melissa , Molineux Matthew , Tanner Bernadette , Miller Elizabeth 
Published: May 2023

Objectives This study aimed to conduct a learning and development needs analysis of quality improvement partnership capabilities of staff and consumers on partnership committees at an Australian metropolitan hospital and health service. Objectives were to compare consumer and staff self-rated capability importance, performance, and learning needs; to investigate if years of partnership experience influenced ratings; and to ascertain staff and consumer preferred learning strategies. Methods An online cross-sectional survey was adapted from the Hennessy–Hicks Training Needs Analysis questionnaire. Participants self-rated the importance of, and their performance on, 10 capabilities, across four domains, of an internationally validated co-produced capability development framework. They also rated preferences regarding learning approaches and media. Results A total of 199 members from 41 committees (174 staff; 25 consumers; response rate 35.38%) participated. There was a statistically significant learning and development need across all capabilities (P < 0.01). The highest learning need was for influencing organisational systems and policy (mean = −0.96; s.d. = 1.23), followed by equalising power and leadership (mean = −0.91; s.d. = 1.22), and then implementing partnership best practices (mean = −0.89; s.d. = 1.22). There were no statistically significant differences between consumers and staff on ratings, or correlations between years of partnership experience and ratings (P < 0.01). A combination of learning approaches was preferred, followed by learning through experience. Self-reflection was least preferred, which is concerning given it may promote equalising power and leadership. Face-to-face then videoconferencing were the preferred learning media. Conclusions Continuous co-learning for staff and consumers about QI partnerships is essential. Committee members needed more feedback regarding their influence and to be engaged in innovative co-design practices.
Ablation of ZC3H11A causes early embryonic lethality and dysregulation of metabolic processes
Authors: Younis Shady , Jouneau Alice , Larsson Mårten , Oudin Jean-Francois , Adenot Pierre , Omar Jihad , Brochard Vincent , Andersson Leif 
Published: May 2023

ZC3H11A (zinc finger CCCH domain–containing protein 11A) is a stress-induced mRNA-binding protein required for efficient growth of nuclear-replicating viruses. The cellular functions of ZC3H11A during embryonic development are unknown. Here, we report the generation and phenotypic characterization of
Zc3h11a
knockout (KO) mice. Heterozygous null
Zc3h11a
mice were born at the expected frequency without distinguishable phenotypic differences compared with wild-type mice. In contrast, homozygous null
Zc3h11a
mice were missing, indicating that
Zc3h11a
is crucial for embryonic viability and survival.
Zc3h11a
–/–
embryos were detected at the expected Mendelian ratios up to late preimplantation stage (E4.5). However, phenotypic characterization at E6.5 revealed degeneration of
Zc3h11a
–/–
embryos, indicating developmental defects around the time of implantation. Transcriptomic analyses documented a dysregulation of glycolysis and fatty acid metabolic pathways in
Zc3h11a
–/–
embryos at E4.5. Proteomic analysis indicated a tight interaction between ZC3H11A and mRNA-export proteins in embryonic stem cells. CLIP-seq analysis demonstrated that ZC3H11A binds a subset of mRNA transcripts that are critical for metabolic regulation of embryonic cells. Furthermore, embryonic stem cells with an induced deletion of
Zc3h11a
display an impaired differentiation toward epiblast-like cells and impaired mitochondrial membrane potential. Altogether, the results show that ZC3H11A is participating in export and posttranscriptional regulation of selected mRNA transcripts required to maintain metabolic processes in embryonic cells. While ZC3H11A is essential for the viability of the early mouse embryo, inactivation of
Zc3h11a
expression in adult tissues using a conditional KO did not lead to obvious phenotypic defects.
Proline hydroxylation of CREB-regulated transcriptional coactivator 2 controls hepatic glucose metabolism
Authors: Xue Yaqian , Cui Aoyuan , Wei Shuang , Ma Fengguang , Liu Zhengshuai , Fang Xia , Huo Shaofeng , Sun Xiaoyang , Li Wenjing , Hu Zhimin , Liu Yuxiao , Cai Genxiang , Su Weitong , Zhao Jiuxiang , Yan Xi , Gao Chenlin , Wen Jian , Zhang Haibing , Li Hong , Liu Yi , Lin Xu , Xu Yong , Fu Wenguang , Fang Jing , Li Yu 
Published: May 2023

Prolyl hydroxylase domain (PHD) enzymes change HIF activity according to oxygen signal; whether it is regulated by other physiological conditions remains largely unknown. Here, we report that PHD3 is induced by fasting and regulates hepatic gluconeogenesis through interaction and hydroxylation of CRTC2. Pro129 and Pro615 hydroxylation of CRTC2 following PHD3 activation is necessary for its association with cAMP-response element binding protein (CREB) and nuclear translocation, and enhanced binding to promoters of gluconeogenic genes by fasting or forskolin. CRTC2 hydroxylation–stimulated gluconeogenic gene expression is independent of SIK-mediated phosphorylation of CRTC2. Liver-specific knockout of PHD3 (PHD3 LKO) or prolyl hydroxylase–deficient knockin mice (PHD3 KI) show attenuated fasting gluconeogenic genes, glycemia, and hepatic capacity to produce glucose during fasting or fed with high-fat, high-sucrose diet. Importantly, Pro615 hydroxylation of CRTC2 by PHD3 is increased in livers of fasted mice, diet-induced insulin resistance or genetically obese ob/ob mice, and humans with diabetes. These findings increase our understanding of molecular mechanisms linking protein hydroxylation to gluconeogenesis and may offer therapeutic potential for treating excessive gluconeogenesis, hyperglycemia, and type 2 diabetes.
Climate-smart forestry through innovative wood products and commercial afforestation and reforestation on marginal land
Authors: Zhang Bingquan , Lan Kai , Harris Thomas B. , Ashton Mark S. , Yao Yuan 
Published: May 2023

Afforestation and reforestation (AR) on marginal land are nature-based solutions to climate change. There is a gap in understanding the climate mitigation potential of protection and commercial AR with different combinations of forest plantation management and wood utilization pathways. Here, we fill the gap using a dynamic, multiscale life cycle assessment to estimate one-century greenhouse gas (GHG) mitigation delivered by (both traditional and innovative) commercial and protection AR with different planting density and thinning regimes on marginal land in the southeastern United States. We found that innovative commercial AR generally mitigates more GHGs across 100 y (3.73 to 4.15 Giga tonnes of CO
2
equivalent (Gt CO
2
e)) through cross-laminated timber (CLT) and biochar than protection AR (3.35 to 3.69 Gt CO
2
e) and commercial AR with traditional lumber production (3.17 to 3.51 Gt CO
2
e), especially in moderately cooler and dryer regions in this study with higher forest carbon yield, soil clay content, and CLT substitution. In a shorter timeframe (≤50 y), protection AR is likely to deliver higher GHG mitigation. On average, for the same wood product, low-density plantations without thinning and high-density plantations with thinning mitigate more life cycle GHGs and result in higher carbon stock than that of low-density with thinning plantations. Commercial AR increases the carbon stock of standing plantations, wood products, and biochar, but the increases have uneven spatial distributions. Georgia (0.38 Gt C), Alabama (0.28 Gt C), and North Carolina (0.13 Gt C) have the largest carbon stock increases that can be prioritized for innovative commercial AR projects on marginal land.