bluuebunny/crossref_metadata_2025_split huggingface dataset:
Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies
Authors: Bhattacharjee Himaghna , Anesiadis Nikolaos , Vlachos Dionisios G. 
Published: July 2021

AbstractA major goal of materials research is the discovery of novel and efficient heterogeneous catalysts for various chemical processes. In such studies, the candidate catalyst material is modeled using tens to thousands of chemical species and elementary reactions. Density Functional Theory (DFT) is widely used to calculate the thermochemistry of these species which might be surface species or gas-phase molecules. The use of an approximate exchange correlation functional in the DFT framework introduces an important source of error in such models. This is especially true in the calculation of gas phase molecules whose thermochemistry is calculated using the same planewave basis set as the rest of the surface mechanism. Unfortunately, the nature and magnitude of these errors is unknown for most practical molecules. Here, we investigate the error in the enthalpy of formation for 1676 gaseous species using two different DFT levels of theory and the ‘ground truth values’ obtained from the NIST database. We featurize molecules using graph theory. We use a regularized algorithm to discover a sparse model of the error and identify important molecular fragments that drive this error. The model is robust to rigorous statistical tests and is used to correct DFT thermochemistry, achieving more than an order of magnitude improvement.
Risk factors for urosepsis in chronic kidney disease patients with urinary tract infections
Authors: Dimitrijevic Zorica , Paunovic Goran , Tasic Danijela , Mitic Branka , Basic Dragoslav 
Published: July 2021

AbstractOccurrence of urosepsis is not uncommon following urinary tract infections (UTI). However, there is a lack of evidence explaining the risk factors predisposing to urosepsis in patients with chronic kidney disease (CKD). This retrospective study was undertaken to evaluate the incidence and possible risk factors for urosepsis among patients hospitalized with UTI in a cohort of CKD patients. Patients were divided into the urosepsis group and the non-urosepsis group. Of 489 hospitalized patients with UTI, 70 (14.3%) acquired urosepsis. Stepwise multivariate logistic regression demonstrated that diabetes, urinary catheter and length of hospital stay (p < 0.001 for all) were significant independent predictive risk factors for urosepsis in CKD patients with UTI in addition to age, glomerular filtration rate, hydronephrosis, acute kidney injury andE. coliinfection (p < 0.05 for all). Finally,Klebsiella spp. cases were associated with significantly higher odds for urosepsis thanE. colicases (OR: 3.5, 95% CI: 2.86–7.23,p < 0.001 vs. OR: 1.38, 95% CI: 1.19–3.69,p = 0.038). Diabetes, presence of an indwelling urinary catheter, length of hospitalization, and infection withKlebsiellaspp were independent risk factors for urosepsis in CKD patients with UTI.
Association between statin medication and hearing impairment in a national health screening cohort
Authors: Kim So Young , Lee Chang Ho , Min Chanyang , Yoo Dae Myoung , Choi Hyo Geun 
Published: July 2021

AbstractThis study aimed to investigate the association of previous stain use with hearing impairment in an adult population. Data from the ≥ 40-year-old population in the Korean National Health Insurance Service Health Screening Cohort were used. The hearing impairment group was classified based on the national registry of hearing-impaired persons. Control participants were randomly selected and matched for age, sex, income, and region of residence. The number of days of statin prescription during the 2 years before the diagnosis of hearing impairment was compared between the hearing impairment group and the control group using conditional logistic regression analysis. Additional analyses were conducted according to age and sex. The number of days of previous statin use was not different between the hearing impairment group and the control group (adjusted odds ratio [aOR] = 0.94, 95% confidence interval (CI) = 0.86–1.02, P = 0.118). According to age, in the ≥ 70-year-old group, those with hearing impairment had 11% lower rates of previous statin use than those in the control group (aOR = 0.89, 95% CI = 0.80–0.99, P = 0.039). According to sex, in the male group, 12% lower rates of previous statin use were observed among those with hearing impairment than among those in the control group (aOR = 0.88, 95% CI = 0.79–0.99, P = 0.037). Previous statin use might have an effect on reducing the prevalence of hearing impairment in elderly individuals and men.
Predicting pathogenic non-coding SVs disrupting the 3D genome in 1646 whole cancer genomes using multiple instance learning
Authors: Nieboer Marleen M. , Nguyen Luan , de Ridder Jeroen 
Published: July 2021

AbstractOver the past years, large consortia have been established to fuel the sequencing of whole genomes of many cancer patients. Despite the increased abundance in tools to study the impact of SNVs, non-coding SVs have been largely ignored in these data. Here, we introduce svMIL2, an improved version of our Multiple Instance Learning-based method to study the effect of somatic non-coding SVs disrupting boundaries of TADs and CTCF loops in 1646 cancer genomes. We demonstrate that svMIL2 predicts pathogenic non-coding SVs with an average AUC of 0.86 across 12 cancer types, and identifies non-coding SVs affecting well-known driver genes. The disruption of active (super) enhancers in open chromatin regions appears to be a common mechanism by which non-coding SVs exert their pathogenicity. Finally, our results reveal that the contribution of pathogenic non-coding SVs as opposed to driver SNVs may highly vary between cancers, with notably high numbers of genes being disrupted by pathogenic non-coding SVs in ovarian and pancreatic cancer. Taken together, our machine learning method offers a potent way to prioritize putatively pathogenic non-coding SVs and leverage non-coding SVs to identify driver genes. Moreover, our analysis of 1646 cancer genomes demonstrates the importance of including non-coding SVs in cancer diagnostics.
Prognostic stratification for IDH-wild-type lower-grade astrocytoma by Sanger sequencing and copy-number alteration analysis with MLPA
Authors: Makino Yasuhide , Arakawa Yoshiki , Yoshioka Ema , Shofuda Tomoko , Kawauchi Takeshi , Terada Yukinori , Tanji Masahiro , Kanematsu Daisuke , Mineharu Yohei , Miyamoto Susumu , Kanemura Yonehiro 
Published: July 2021

AbstractThe characteristics of IDH-wild-type lower-grade astrocytoma remain unclear. According to cIMPACT-NOW update 3, IDH-wild-type astrocytomas with any of the following factors show poor prognosis: combination of chromosome 7 gain and 10 loss (+ 7/− 10), and/or EGFR amplification, and/or TERT promoter (TERTp) mutation. Multiplex ligation-dependent probe amplification (MLPA) can detect copy number alterations at reasonable cost. The purpose of this study was to identify a precise, cost-effective method for stratifying the prognosis of IDH-wild-type astrocytoma. Sanger sequencing, MLPA, and quantitative methylation-specific PCR were performed for 42 IDH-wild-type lower-grade astrocytomas surgically treated at Kyoto University Hospital, and overall survival was analysed for 40 patients who underwent first surgery. Of the 42 IDH-wild-type astrocytomas, 21 were classified as grade 4 using cIMPACT-NOW update 3 criteria and all had either TERTp mutation or EGFR amplification. Kaplan–Meier analysis confirmed the prognostic significance of cIMPACT-NOW criteria, and World Health Organization grade was also prognostic. Cox regression hazard model identified independent significant prognostic indicators of PTEN loss (risk ratio, 9.75; p < 0.001) and PDGFRA amplification (risk ratio, 13.9; p = 0.002). The classification recommended by cIMPACT-NOW update 3 could be completed using Sanger sequencing and MLPA. Survival analysis revealed PTEN and PDGFRA were significant prognostic factors for IDH-wild-type lower-grade astrocytoma.
The impact of large-scale afforestation on ecological environment in the Gobi region
Authors: Yao Zhengyi , Xiao Jianhua , Ma Xixi 
Published: July 2021

AbstractIn recent year, there has been large-scale afforestation in the gobi region of western Inner Mongolia, China. However, this area has low annual precipitation of 35–55 mm, and a high annual evaporation capacity of 3842 mm. Further, water resources in this region are scarce and cannot support the sustainable growth of shrubs. Thus, without effective irrigation, the shrubs cannot survive and ultimately, large-scale afforestation in the gobi region will destroy “black vegetation”. The surface of this area is covered by dense gravel (65.43–82.08%; average of 77.14%) as a result of long-term erosion caused by strong winds. The sediments underlying the gravel layer are rich in sand (60.34–87.51%) and silt (11.26–35.18%). Once the surface gravel layer is destroyed, the underlying sand and silt expose and increase dust supply, and result in increased intensity and frequency of dust storms. Thus, large-scale afforestation in the gobi region is an ecological disaster for these very dry lands.
The role of coherent epitaxy in forming a two-dimensional electron gas at LaIn1-xGaxO3/BaSnO3 interfaces
Authors: Kim Young Mo , Kim Youjung , Char Kookrin 
Published: July 2021

AbstractSome oxide interfaces are known to exhibit unique properties such as a 2D electron gas, controlled by epitaxial strain and coherency between the two layers. Here, we study variation in the 2D electron density in the polar LaIn1-xGaxO3/Ba0.997La0.003SnO3 interface with changing x and LaIn1-xGaxO3 layer thickness. We find that the 2D electron density decreases as the gallium alloying ratio increases and the interface conductance eventually disappears, which shows that an interface with polar discontinuity is not a sufficient condition for 2D electron gas formation. The interface conductance reaches its maximum value when the LaIn1-xGaxO3 layer thickness is approximately 20 Å, beyond which conductance decreased to a constant value. Atomistic imaging reveals that dislocations start to form as the gallium ratio increases, forming away from the interface and then moving closer with increasing gallium alloying. The dislocations eventually destroy coherency in the case of LaGaO3 and suppress the formation of a 2D electron gas.
Periodic island-layer-island growth during deposition of ultrastable metallic glasses
Authors: Yang Fan , Wang Chao , Bai Haiyang , Wang Weihua , Liu Yanhui 
Published: July 2021

AbstractThe fast exploration of low energy configuration by surface atoms is believed to favor the formation of ultrastable metallic glasses, prepared by physical vapor deposition. Here, we find that the rearrangement of surface atoms is collective, rather than being dominated by individual atoms. Specifically, we experimentally observe the growth process of ultrastable metallic glasses at monolayer resolution, which follows a periodic island-layer-island pattern with morphology variation between islands and flat surfaces. The estimated surface diffusion coefficient is orders of magnitude higher than that for bulk diffusion. The fast surface dynamics allow the newly deposited clusters on the flat surface to form local islands with spherical shape, which substantially reduces the surface free energy in each island-layer-island growth cycle. Our findings are helpful for understanding the growth mechanisms of ultrastable metallic glasses and potentially for tailoring their properties.
Future destabilisation of Titan as a result of Saturn’s tilting
Authors: Saillenfest Melaine , Lari Giacomo 
Published: July 2021

Context. As a result of Titan’s migration and Saturn’s probable capture in secular spin–orbit resonance, recent works show that Saturn’s obliquity could be steadily increasing today and may reach large values in the next billions of years. Satellites around high-obliquity planets are known to be unstable in the vicinity of their Laplace radius, but the approximations used so far for Saturn’s spin axis are invalidated in this regime.
Aims. We aim to investigate the behaviour of a planet and its satellite when the satellite crosses its Laplace radius while the planet is locked in secular spin–orbit resonance.
Methods. We expand on previous works and revisit the concept of Laplace surface. We use it to build an averaged analytical model that couples the planetary spin-axis and satellite dynamics.
Results. We show that the dynamics is organised around a critical point, S1, at which the phase-space structure is singular, located at 90° obliquity and near the Laplace radius. If the spin-axis precession rate of the planet is maintained fixed by a resonance while the satellite migrates outwards or inwards, then S1 acts as an attractor towards which the system is forced to evolve. When it reaches the vicinity of S1, the entire system breaks down, either because the planet is expelled from the secular spin–orbit resonance or because the satellite is ejected or collides into the planet.
Conclusions. Provided that Titan’s migration is not halted in the future, Titan and Saturn may reach instability between a few gigayears and several tens of gigayears from now, depending on Titan’s migration rate. The evolution would destabilise Titan and drive Saturn towards an obliquity of 90°. Our findings may have important consequences for Uranus. They also provide a straightforward mechanism for producing transiting exoplanets with a face-on massive ring, a configuration that is often put forward to explain some super-puff exoplanets.
Zufallsbefund eines intestinal differenzierten Adenokarzinoms in einer Tailgut Zyste nach robotisch-assistierter Resektion
Authors: Willis Maria Andrea , Enderes Jana , Exner Daniel , Stoffels Burkhard , Tischler Verena , Luetkens Julian , Gonzalez-Carmona Maria , Egger Eva Katharina , Kalff Jörg C. , Vilz Tim Oliver 
Published: July 2021

ZusammenfassungAufgrund pelviner Beschwerden wurde bei einer 52-jährigen Patientin eine diagnostische Schnittbildgebung initiiert. In dieser stellte sich eine zystische, retrorektale Raumforderung ohne Malignitätskriterien dar. Aufgrund der Symptomatik und der unklaren Dignität nach mehrfachen frustranen endosonografischen Punktionen erfolgte nach interdisziplinärer Beratung eine robotisch-assistierte lokale Resektion des zystischen Tumors. In der histologischen Aufarbeitung wurde die Diagnose einer Tailgut Zyste gesichert, jedoch ließen sich auch Anteile eines intestinal differenzierten Adenokarzinoms nachweisen. Aufgrund des unklaren Metastasierungsverhaltens erfolgte eine Nachresektion in Form einer robotisch-assistierten tiefen anterioren Rektumresektion mit totaler mesorektaler Excision, analog zur Behandlung des Rektumkarzinoms. In der anschließenden histologischen Aufarbeitung waren keine Residuen oder Lymphknotenmetastasen des Karzinoms nachweisbar, sodass eine Nachsorge empfohlen wurde.Retrorektale Tumore sind eine extrem seltene Entität. Weltweit sind bisher nur 28 Fälle eines intestinal differenzierten Karzinoms in einer Tailgut Zyste beschrieben worden. Da es in der Literatur keine klaren Empfehlungen bezüglich des diagnostischen oder therapeutischen Vorgehens gibt, möchten wir anhand unserer Fallstudie einen möglichen Algorithmus bei nachgewiesener retrorektaler Raumforderung diskutieren.
Vinpocetine Effect on the Juncture of Diabetes and Aging: An
in-vitro study
Authors: Moini-Nodeh Shermineh , Rahimifard Mahban , Baeeri Maryam , Hodjat Mahshid , Haghi-Aminjan Hamed , Abdollahi Mohammad 
Published: July 2021

Abstract
Background The rapid-growing population of diabetic patients and the
elderly are among the direst challenges that the science of medicine is
facing today. Targeting these two challenges can shed light on new means to
control and ideally reverse this trend. In this experiment,
Vinpocetine’s effect on aged pancreatic beta-cell functions in
correlation with oxidative stress was studied.
Methods Islet cells were isolated from the pancreas of aged rats and
exposed to Vinpocetine, dissolved in acetone and RPMI, for 48 h. Then,
senescence-associated molecular parameters, including P16 and
P38 gene expressions and β-galactosidase activity, were
investigated along with diabetic and inflammation markers.
Results Experimental results showed that Vinpocetine could
significantly increase aged islets insulin secretion and also make a
meaningful reduction in oxidative stress markers. This drug can also
decrease expression levels of P16 and P38, the primary genes
responsible for the aging pathway. TNF-α, IL-6, and NF-κB
expressions were also reduced noticeably after treatment with
Vinpocetine.
Conclusion The current study showed that Vinpocetine, a derivative of
the secondary plant metabolite called Vincamine, could break this vicious
cycle of oxidative stress and aging by reducing oxidative stress and
inflammation, thus inhibiting cellular aging.
Effects of an Injury Prevention Program in CrossFit Athletes: A Pilot Randomized Controlled Trial
Authors: Martínez-Gómez Rafael , Valenzuela Pedro L. , Moral-González Susana , Lucia Alejandro , Barranco-Gil David 
Published: July 2021

AbstractThe present study aimed to assess the effects of an injury prevention program in CrossFit athletes. Thirty-two CrossFit athletes were randomized to either an intervention group (n=16), that performed mobility and stability exercises during the warm-up of all CrossFit sessions for a 10-week period or to a control group (n=16) that kept performing their usual warm-up. Incidence of injuries (primary outcome) as well as average training loads, fatigue and pain perception were registered during the study. The overall injury incidence rate was 0.04 per 1000 training hours, with no differences between groups (p>0.05). Similarly, no between-group differences were found for injury severity, nor for average training volume, intensity, training load, pain, or fatigue perception during the study (all p>0.05 with trivial-to-small effect sizes). In summary, a 10-week injury prevention program consisting of stability and mobility exercises provided no benefits on injury rates, fatigue and pain perception in recreational CrossFit athletes. Further research might corroborate the preliminary evidence reported here.
Qualität in der Gastroenterologie – „Vorschläge der Kommission Qualität der Deutschen Gesellschaft für Gastroenterologie, Verdauungs- und Stoffwechselkrankheiten zur ambulanten und stationären Qualitätssicherung“
Authors: Leifeld Ludger , Denzer Ulrike , Frieling Thomas , Jakobs Ralf , Koop Herbert , van Leeuwen Pia , Madisch Ahmed , Rosien Ulrich , Stier Albrecht , Siegmund Britta , Tappe Ulrich , Lammert Frank , Lynen Jansen Petra 
Published: July 2021

ZusammenfassungDie Qualität der ärztlichen Tätigkeit ist von zahlreichen Faktoren abhängig. Insbesondere die Prozessqualität ist durch ärztliches Handeln direkt beeinflussbar. Eine große Herausforderung ist es dabei den steten wissenschaftlichen Fortschritt in der Praxis zu folgen. Die wissenschaftlichen Standards in der Gastroenterologie werden in DGVS Leitlinien definiert und regelmäßig überarbeitet. Die Umsetzung der vielfältigen evidenzbasierten Empfehlungen in die Praxis bleibt aber anspruchsvoll. Auf Basis der DGVS Leitlinien hat die Kommission Qualität daher eine Auswahl von Qualitätsindikatoren mit besonderer Relevanz anhand standardisierter Kriterien erarbeitet, deren breite Umsetzung zu einer verbesserten Patientenversorgung in der Gastroenterologie beitragen würde.
Evidenz in der lokalen Therapie chronischer Wunden: Was ist gesichert?
Authors: Stürmer E. K. , Dissemond J. 
Published: July 2021

ZusammenfassungChronische Wunden sind ein komplexes Symptom verschiedener Grunderkrankungen. Sie können bspw. vaskulärer, metabolischer oder immunologischer Genese sein. Auch wenn die Therapie dieser Grunderkrankungen im Vordergrund steht und zielführend ist, so beeinflussen diese Wunden die Lebensqualität der einzelnen Patienten oder Patientinnen stark. Zur Lokaltherapie chronischer Wunden steht ein breites Portfolio an Möglichkeiten zur Verfügung. Anders als in anderen Bereichen der Medizin ist die Evidenz für die verschiedenen Lokaltherapeutika meist gering. Deshalb rücken Experten-Empfehlungen und Leitlinien an ihre Stelle, die sinnvolle Behandlungspfade aufzeigen. Die wichtigsten Fragestellungen in der täglichen Praxis betreffen die Wahl und Effektivität der Wundspülung und des Wunddebridements, das Exsudatmanagement, den Einsatz von antimikrobiellen Wirkstoffen in Lösungen und Wundauflagen, die Unterdruck-Wundtherapie (NPWT) und die Indikationsstellung zur Kompressionstherapie. Trotz des Mangels an Evidenz folgt die Behandlung chronischer Wunde einigen grundlegenden Prinzipien, die im folgenden Artikel inklusive der dazugehörigen Behandlungsempfehlungen dargestellt werden.
Wound Healing Effects from 3 Hypericum spp. Essential
Oils
Authors: Grafakou Maria-Eleni , Diamanti Aggeliki , Simirioti Eleytheria , Terezaki Asimina , Barda Christina , Sfiniadakis Ioannis , Rallis Michail , Skaltsa Helen 
Published: July 2021

Abstract
Hypericum species have a long-term use as wound healing agents, with the
most common preparation being the infused oil from the aerial parts. It contains
naphthodianthrones, phloroglucinols, and essential oil. An extensive literature
survey shows that, unlike napthodianthrones and phloroglucinols, essential oils
from Hypericum spp. have not yet been evaluated for their wound healing
efficacy. The present study aims to assess the wound healing efficacy of
essential oils from H. perforatum, a plant recognized in European
Pharmacopoeia for having wound healing properties, as well from 2 other
Hypericum species commonly used in Greece as wound healing agents
since classical antiquity, namely, H. empetrifolium and H.
triquetrifolium. So far, only the wound healing effects of Hypericum oil
are known, which is a different herbal preparation containing nonvolatile
compounds, while the essential oils under investigation contain only volatile
constituents. The essential oils were subjected to GC-MS analyses. Wounds were
created on the upper back of hairless SKH-hr1 mice. Healing was evaluated by
clinical, histopathological, and biophysical assessment. The essential oils
showed a significantly faster wound healing rate in comparison to the controls
and the vehicle-treated groups. H. empetrifolium possessed the most
significant healing properties while for H. perforatum and H.
triquetrifolium skin inflammation persisted. The essential oils from
Hypericum spp. showed promising results as wound healing agents and
are likely to contribute to the wound healing efficacy of the Hypericum
preparations. H. empetrifolium, being the most potent anti-inflammatory
and wound healing agent, confirms the traditional use of this plant in Greece
for wounds and skin inflammations.