bluuebunny/crossref_metadata_2025 huggingface dataset:
Band engineering in two-dimensional porphyrin- and phthalocyanine-based covalent organic frameworks: insight from molecular design
Authors: Ni Xiaojuan , Brédas Jean-Luc
Published: July 2024

Two-dimensional covalent organic frameworks (2D COFs) represent an emerging class of crystalline polymeric networks, characterized by their tunable architectures and porosity, synthetic adaptability, and interesting optical, magnetic, and electrical properties. The incorporation of porphyrin (Por) or phthalocyanine (Pc) core units into 2D COFs provides an ideal platform for exploring the relationship between the COF geometric structure and its electronic properties in the case of tetragonal symmetry. In this work, on the basis of tight-binding models and density functional theory calculations, we describe the generic types of electronic band structures that can arise in tetragonal COFs. Three tetragonal lattice symmetries are examined: the basic square lattice, the Lieb lattice, and the checkerboard lattice. The potential topological characteristics of each lattice are explored. The Por-/Pc-based COFs exhibit characteristic band dispersions that are directly linked to their lattice symmetries and the nature of the frontier molecular orbitals of their building units. We show that the band dispersions in these COFs can be tailored by choosing specific symmetries of the molecular building units and/or by modulating the relative energies of the core and linker units. These strategies can be extended to a wide array of COFs, offering an effective approach to engineering their electronic properties.
Advancements in the understanding and management of histiocytic neoplasms
Authors: Koh Kyung-Nam , Yoon Su Hyun , Kang Sung Han , Kim Hyery , Im Ho Joon
Published: July 2024

Histiocytic neoplasms are rare diseases involving macrophages, dendritic cells, and monocytes. They include Langerhans cell histiocytosis (LCH), Erdheim-Chester disease (ECD), Rosai-Dorfman disease (RDD), juvenile xanthogranuloma (JXG), and histiocytic sarcoma. Histiocytic neoplasms are characterized by varied clinical courses and prognoses, necessitating a nuanced understanding of their classification, epidemiology, and clinical manifestations. Genetic studies have revealed somatic mutations, predominantly in the MAPK pathway, suggesting a clonal neoplastic nature. This review covers the current understanding of histiocytic neoplasms, molecular pathophysiology, with a particular focus on mutations in genes such as BRAF, MAP2K1, and the PI3K-AKT signaling pathways, and evolving treatment strategies, especially focusing on LCH, ECD, RDD, and JXG. The treatment landscape has evolved with advancements in targeted therapies. BRAF inhibitors, such as vemurafenib and dabrafenib, have shown efficacy, especially in high-risk LCH cases; however, challenges remain, including relapse post-treatment discontinuation, and adverse effects. MEK inhibitors have also demonstrated effectiveness, and cobimetinib has recently been approved for use in adults. Further research is required to determine the optimal treatment duration and strategies for managing therapy interruptions. Advancements in molecular genetics and targeted therapies have revolutionized the management of histiocytic neoplasms. However, ongoing research is crucial for optimizing patient outcomes.
Evolutionary constrained multi-objective optimization: a review
Authors: Liang Jing , Lin Hongyu , Yue Caitong , Ban Xuanxuan , Yu Kunjie
Published: July 2024

Solving constrained multi-objective optimization problems (CMOPs) is challenging due to the simultaneous consideration of multiple conflicting objectives that need to be optimized and complex constraints that need to be satisfied. To address this class of problems, a large number of constrained multi-objective evolutionary algorithms (CMOEAs) have been designed. This paper presents a comprehensive review of state-of-the-art algorithms for solving CMOPs. First, the background knowledge and concepts of evolutionary constrained multi-objective optimization are presented. Then, some classic constraint handling technologies (CHTs) are introduced, and the advantages and limitations of each CHT are discussed. Subsequently, based on the mechanisms used by these algorithms, the CMOEAs are classified into six categories, each of which is explained in detail. Following that, the benchmark test problems used to evaluate the algorithm’s performance are reviewed. Moreover, the experimental comparison and performance analysis of different types of algorithms are carried out on different test problems with different characteristics. Finally, some of the challenges and future research directions in evolutionary constrained multi-objective optimization are discussed.
Safeguarding Asian tapir habitat in Sumatra, Indonesia
Authors: Pinondang Irene M.R. , Deere Nicolas J. , Voigt Maria , Ardiantiono  , Subagyo Agus , Moßbrucker Alexander , Fardilla Antika , Chandradewi Desy S. , Surahmat Fahrudin , Widodo Febri A. , Fredriksson Gabriella , Wibisono Hariyo T. , Supriatna Jatna , Lubis M. Irfansyah , Asmita Nuri , Sunarto  , Lidra Tengku , Ariyanto Tomi , Albert Wido R. , Novarino Wilson , Pusparini Wulan , Dinata Yoan , Struebig Matthew J.
Published: July 2024

The Asian tapir Tapirus indicus is the only tapir species in Southeast Asia. It is declining across its range and is categorized as Endangered on the IUCN Red List. The forests of Sumatra are critical to Asian tapir conservation as they contain some of the last remaining populations of the species, yet conservation efforts are hindered by a lack of information on habitat suitability. We collated camera-trap data from nine landscapes across 69,500 km2 of Sumatran rainforest to help predict suitable habitat for Asian tapirs on the island. Predictions from Bayesian occupancy models demonstrated that tapir occupancy was greatest in forests below 600 m elevation and exclusively in forests with high aboveground biomass. Forests around the Barisan Mountains on the west of Sumatra provide the most suitable habitat for the species. Only 36% of the most critical habitat (i.e. 80th percentile of predicted occupancy values, or above) for tapirs is formally protected for conservation, with much of the remainder found in forests allocated to watershed protection (35%) or logging (23%). We highlight several key areas in Sumatra where tapir conservation could be bolstered, such as by leveraging existing conservation efforts for other charismatic flagships species on the island.
The Impact of Velocity Update Frequency on Time Accuracy for Mantle Convection Particle Methods
Authors: Trim S. J. , Butler S. L. , Spiteri R. J.
Published: July 2024

Computing the velocity field is an expensive process for mantle convection codes. This has implications for particle methods used to model the advection of quantities such as temperature or composition. A common choice for the numerical treatment of particle trajectories is classical fourth‐order explicit Runge–Kutta (ERK4) integration, which involves a velocity computation at each of its four stages. To reduce the cost per time step, it is possible to evaluate the velocity for a subset of the four time integration stages. We explore two such alternative schemes, in which velocities are only computed for: (a) stage 1 on odd‐numbered time steps and stages 2–4 for even‐numbered time steps, and (b) stage 1 for all time steps. A theoretical analysis of stability and accuracy is presented for all schemes. It was found that the alternative schemes are first‐order accurate with stability regions different from that of ERK4. The efficiency and accuracy of the alternate schemes were compared against ERK4 in four test problems covering isothermal, thermal, and thermochemical flows. Exact solutions were used as reference solutions when available. In agreement with theory, the alternate schemes were observed to be first‐order accurate for all test problems. Accordingly, they may be used to efficiently compute solutions to within modest error tolerances. For small error tolerances, however, ERK4 was the most efficient.
First Results of Mars Express—ExoMars Trace Gas Orbiter Mutual Radio Occultation
Authors: Parrott Jacob , Svedhem Håkan , Witasse Olivier , Wilson Colin , Müller‐Wodarg Ingo , Cardesín‐Moinelo Alejandro , Schmitz Peter , Godfrey James , Reboud Olivier , Geiger Bernhard , Sánchez‐Cano Beatriz , Nava Bruno , Migoya‐Orué Yenca
Published: July 2024

Spacecraft‐to‐spacecraft radio occultations experiments are being conducted at Mars between Mars Express (MEX) and Trace Gas Orbiter (TGO), the first ever extensive inter‐spacecraft occultations at a planet other than Earth. Here we present results from the first 83 such occultations, conducted between 2 Nov 2020 and 5th of July 2023. Of these, 44 observations have to‐date resulted in the extraction of vertical electron density profiles. These observations are the successful results of a major feasibility study conducted by the European Space Agency to use pre‐existing relay communication equipment for radio science purposes. Mutual radio occultations have numerous advantages over traditional spacecraft‐to‐ground station occultations. In this work, we demonstrate how raw data are transformed into electron density values and validated with models and other instruments.
Gulf Stream Moisture Fluxes Impact Atmospheric Blocks Throughout the Northern Hemisphere
Authors: Mathews J. P. , Czaja A. , Vitart F. , Roberts C.
Published: July 2024

In this study, we explore the impact of oceanic moisture fluxes on atmospheric blocks using the ECMWF IFS. Artificially suppressing surface latent heat flux over the Gulf Stream (GS) region reduces atmospheric blocking frequency across the Northern Hemisphere by up to 30%. Affected blocks show a shorter lifespan (−6%), smaller spatial extent (−10%), and reduced intensity (−0.4%), with an increased number of individual blocking anticyclones (+17%). These findings are robust across various blocking detection thresholds. Analysis reveals a qualitatively consistent response across all resolutions, with Tco639 (∼18 km) showing the largest statistically significant change across all blocking characteristics, although differences between resolutions are not statistically significant. Exploring the broader Rossby wave pattern, we observe that diminished moisture fluxes favor eastward propagation and higher zonal wavenumbers, while air‐sea interactions promote stationary and westward‐propagating waves with zonal wavenumber 3. This study underscores the critical role of the GS in modulating atmospheric blocking.
Geologic and Tectonic Controls on Deep Fracturing, Weathering, and Water Flow in the Central California Coast Range
Authors: Callahan Russell P. , Huang Mong‐Han , Donaldson Amanda , Hudson‐Rasmussen Berit , Zimmer Margaret
Published: July 2024

The creation of fractures in bedrock dictates water movement through the critical zone, controlling weathering, vadose zone water storage, and groundwater recharge. However, quantifying connections between fracturing, water flow, and chemical weathering remains challenging because of limited access to the deep critical zone. Here we overcome this challenge by coupling measurements from borehole drilling, groundwater monitoring, and seismic refraction surveys in the central California Coast Range. Our results show that the subsurface is highly fractured, which may be driven by the regional geologic and tectonic setting. The pervasively fractured rock facilitates infiltration of meteoric water down to a water table that aligns with oxidation in exhumed rock cores and is coincident with the adjacent intermittent first‐order stream channel. This work highlights the need to incorporate deep water flow and weathering due to pervasive fracturing into models of catchment water balances and critical zone weathering, especially in tectonically active landscapes.
Modulation of the Pacific Meridional Mode on the Dipole Pattern of the CONUS Summertime Precipitation
Authors: Affram Grace , Zhang Wei , Hari Vittal , Gao Si , Ratterman Cody , Zhu Langfeng , Gillies Robert R.
Published: July 2024

Historically, the precipitation trend over the past few decades in the Contiguous United States (CONUS) exhibits a “Dry‐West Wet‐East” pattern; this is manifested by recent droughts/floods in the western/eastern US. However, it remains elusive what atmospheric phenomenon has potentially driven such a remarkable, and impactful precipitation pattern. Here we found that a coupled climate mode—the Pacific Meridional Mode (PMM) exerted strong impacts on the precipitation pattern over the CONUS during the summer season. We discovered a significant association between the PMM index and precipitation across the majority of the CONUS; this was manifested as a zonal dipole pattern—negative correlations in the western U.S. along with positive correlations in the eastern and central U.S. Overall, the physical mechanisms based on observations were supported by using Atmospheric Model Intercomparison Project simulations available from the Coupled Model Intercomparison Project Phase 6.
PCLAF induces bone marrow adipocyte senescence and contributes to skeletal aging
Authors: Xie Lingqi , Cheng Yalun , Hu Biao , Chen Xin , An Yuze , Xia Zhuying , Cai Guangping , Li Changjun , Peng Hui
Published: July 2024

Bone marrow adipocytes (BMAds) affect bone homeostasis, but the mechanism remains unclear. Here, we showed that exercise inhibited PCNA clamp-associated factor (PCLAF) secretion from the bone marrow macrophages to inhibit BMAds senescence and thus alleviated skeletal aging. The genetic deletion of PCLAF in macrophages inhibited BMAds senescence and delayed skeletal aging. In contrast, the transplantation of PCLAF-mediated senescent BMAds into the bone marrow of healthy mice suppressed bone turnover. Mechanistically, PCLAF bound to the ADGRL2 receptor to inhibit AKT/mTOR signaling that triggered BMAds senescence and subsequently spread senescence among osteogenic and osteoclastic cells. Of note, we developed a PCLAF-neutralizing antibody and showed its therapeutic effects on skeletal health in old mice. Together, these findings identify PCLAF as an inducer of BMAds senescence and provide a promising way to treat age-related osteoporosis.
ATR, CHK1 and WEE1 inhibitors cause homologous recombination repair deficiency to induce synthetic lethality with PARP inhibitors
Authors: Smith Hannah L. , Willmore Elaine , Prendergast Lisa , Curtin Nicola J.
Published: July 2024

Purpose

PARP inhibitors (PARPi) are effective in homologous recombination repair (HRR) defective (HRD) cancers. To (re)sensitise HRR proficient (HRP) tumours to PARPi combinations with other drugs are being explored. Our aim was to determine the mechanism underpinning the sensitisation to PARPi by inhibitors of cell cycle checkpoint kinases ATR, CHK1 and WEE1.

Experimental design

A panel of HRD and HRP cells (including matched BRCA1 or 2 mutant and corrected pairs) and ovarian cancer ascites cells were used. Rucaparib (PARPi) induced replication stress (RS) and HRR (immunofluorescence microscopy for γH2AX and RAD51 foci, respectively), cell cycle changes (flow cytometry), activation of ATR, CHK1 and WEE1 (Western Blot for pCHK1S345, pCHK1S296 and pCDK1Y15, respectively) and cytotoxicity (colony formation assay) was determined, followed by investigations of the impact on all of these parameters by inhibitors of ATR (VE-821, 1 µM), CHK1 (PF-477736, 50 nM) and WEE1 (MK-1775, 100 nM).

Results

Rucaparib induced RS (3 to10-fold), S-phase accumulation (2-fold) and ATR, CHK1 and WEE1 activation (up to 3-fold), and VE-821, PF-477736 and MK-1775 inhibited their targets and abrogated these rucaparib-induced cell cycle changes in HRP and HRD cells. Rucaparib activated HRR in HRP cells only and was (60-1,000x) more cytotoxic to HRD cells. VE-821, PF-477736 and MK-1775 blocked HRR and sensitised HRP but not HRD cells and primary ovarian ascites to rucaparib.

Conclusions

Our data indicate that, rather than acting via abrogation of cell cycle checkpoints, ATR, CHK1 and WEE1 inhibitors cause an HRD phenotype and hence “induced synthetic lethality” with PARPi.
Transposable elements-mediated recruitment of KDM1A epigenetically silences HNF4A expression to promote hepatocellular carcinoma
Authors: Jing Tiantian , Wei Dianhui , Xu Xiaoli , Wu Chengsi , Yuan Lili , Huang Yiwen , Liu Yizhen , Jiang Yanyi , Wang Boshi
Published: July 2024

Transposable elements (TEs) contribute to gene expression regulation by acting as cis-regulatory elements that attract transcription factors and epigenetic regulators. This research aims to explore the functional and clinical implications of transposable element-related molecular events in hepatocellular carcinoma, focusing on the mechanism through which liver-specific accessible TEs (liver-TEs) regulate adjacent gene expression. Our findings reveal that the expression of HNF4A is inversely regulated by proximate liver-TEs, which facilitates liver cancer cell proliferation. Mechanistically, liver-TEs are predominantly occupied by the histone demethylase, KDM1A. KDM1A negatively influences the methylation of histone H3 Lys4 (H3K4) of liver-TEs, resulting in the epigenetic silencing of HNF4A expression. The suppression of HNF4A mediated by KDM1A promotes liver cancer cell proliferation. In conclusion, this study uncovers a liver-TE/KDM1A/HNF4A regulatory axis that promotes liver cancer growth and highlights KDM1A as a promising therapeutic target. Our findings provide insight into the transposable element-related molecular mechanisms underlying liver cancer progression.
Enantiopure trigonal bipyramidal coordination cages templated by in situ self-organized D2h-symmetric anions
Authors: Guo Shan , Zhan Wen-Wen , Yang Feng-Lei , Zhou Jie , Duan Yu-Hao , Zhang Dawei , Yang Yang
Published: July 2024

The control of a molecule’s geometry, chirality, and physical properties has long been a challenging pursuit. Our study introduces a dependable method for assembling D3-symmetric trigonal bipyramidal coordination cages. Specifically, D2h-symmetric anions, like oxalate and chloranilic anions, self-organize around a metal ion to form chiral-at-metal anionic complexes, which template the formation of D3-symmetric trigonal bipyramidal coordination cages. The chirality of the trigonal bipyramid is determined by the point chirality of chiral amines used in forming the ligands. Additionally, these cages exhibit chiral selectivity for the included chiral-at-metal anionic template. Our method is broadly applicable to various ligand systems, enabling the construction of larger cages when larger D2h-symmetric anions, like chloranilic anions, are employed. Furthermore, we successfully produce enantiopure trigonal bipyramidal cages with anthracene-containing backbones using this approach, which would be otherwise infeasible. These cages exhibit circularly polarized luminescence, which is modulable through the reversible photo-oxygenation of the anthracenes.
Unraveling the energy storage mechanism in graphene-based nonaqueous electrochemical capacitors by gap-enhanced Raman spectroscopy
Authors: Yin Xiao-Ting , You En-Ming , Zhou Ru-Yu , Zhu Li-Hong , Wang Wei-Wei , Li Kai-Xuan , Wu De-Yin , Gu Yu , Li Jian-Feng , Mao Bing-Wei , Yan Jia-Wei
Published: July 2024

Graphene has been extensively utilized as an electrode material for nonaqueous electrochemical capacitors. However, a comprehensive understanding of the charging mechanism and ion arrangement at the graphene/electrolyte interface remain elusive. Herein, a gap-enhanced Raman spectroscopic strategy is designed to characterize the dynamic interfacial process of graphene with an adjustable number of layers, which is based on synergistic enhancement of localized surface plasmons from shell-isolated nanoparticles and a metal substrate. By employing such a strategy combined with complementary characterization techniques, we study the potential-dependent configuration of adsorbed ions and capacitance curves for graphene based on the number of layers. As the number of layers increases, the properties of graphene transform from a metalloid nature to graphite-like behavior. The charging mechanism shifts from co-ion desorption in single-layer graphene to ion exchange domination in few-layer graphene. The increase in area specific capacitance from 64 to 145 µF cm–2 is attributed to the influence on ion packing, thereby impacting the electrochemical performance. Furthermore, the potential-dependent coordination structure of lithium bis(fluorosulfonyl) imide in tetraglyme ([Li(G4)][FSI]) at graphene/electrolyte interface is revealed. This work adds to the understanding of graphene interfaces with distinct properties, offering insights for optimization of electrochemical capacitors.
SHP2 as a primordial epigenetic enzyme expunges histone H3 pTyr-54 to amend androgen receptor homeostasis
Authors: Chouhan Surbhi , Sridaran Dhivya , Weimholt Cody , Luo Jingqin , Li Tiandao , Hodgson Myles C. , Santos Luana N. , Le Sommer Samantha , Fang Bin , Koomen John M. , Seeliger Markus , Qu Cheng-Kui , Yart Armelle , Kontaridis Maria I. , Mahajan Kiran , Mahajan Nupam P.
Published: July 2024

Mutations that decrease or increase the activity of the tyrosine phosphatase, SHP2 (encoded by PTPN11), promotes developmental disorders and several malignancies by varying phosphatase activity. We uncovered that SHP2 is a distinct class of an epigenetic enzyme; upon phosphorylation by the kinase ACK1/TNK2, pSHP2 was escorted by androgen receptor (AR) to chromatin, erasing hitherto unidentified pY54-H3 (phosphorylation of histones H3 at Tyr54) epigenetic marks to trigger a transcriptional program of AR. Noonan Syndrome with Multiple Lentigines (NSML) patients, SHP2 knock-in mice, and ACK1 knockout mice presented dramatic increase in pY54-H3, leading to loss of AR transcriptome. In contrast, prostate tumors with high pSHP2 and pACK1 activity exhibited progressive downregulation of pY54-H3 levels and higher AR expression that correlated with disease severity. Overall, pSHP2/pY54-H3 signaling acts as a sentinel of AR homeostasis, explaining not only growth retardation, genital abnormalities and infertility among NSML patients, but also significant AR upregulation in prostate cancer patients.
Non-homologous end joining shapes the genomic rearrangement landscape of chromothripsis from mitotic errors
Authors: Hu Qing , Espejo Valle-Inclán Jose , Dahiya Rashmi , Guyer Alison , Mazzagatti Alice , Maurais Elizabeth G. , Engel Justin L. , Lu Huiming , Davis Anthony J. , Cortés-Ciriano Isidro , Ly Peter
Published: July 2024

Mitotic errors generate micronuclei entrapping mis-segregated chromosomes, which are susceptible to catastrophic fragmentation through chromothripsis. The reassembly of fragmented chromosomes by error-prone DNA double-strand break (DSB) repair generates diverse genomic rearrangements associated with human diseases. How specific repair pathways recognize and process these lesions remains poorly understood. Here we use CRISPR/Cas9 to systematically inactivate distinct DSB repair pathways and interrogate the rearrangement landscape of fragmented chromosomes. Deletion of canonical non-homologous end joining (NHEJ) components substantially reduces complex rearrangements and shifts the rearrangement landscape toward simple alterations without the characteristic patterns of chromothripsis. Following reincorporation into the nucleus, fragmented chromosomes localize within sub-nuclear micronuclei bodies (MN bodies) and undergo ligation by NHEJ within a single cell cycle. In the absence of NHEJ, chromosome fragments are rarely engaged by alternative end-joining or recombination-based mechanisms, resulting in delayed repair kinetics, persistent 53BP1-labeled MN bodies, and cell cycle arrest. Thus, we provide evidence supporting NHEJ as the exclusive DSB repair pathway generating complex rearrangements from mitotic errors.
Reducing nonradiative recombination for highly efficient inverted perovskite solar cells via a synergistic bimolecular interface
Authors: Xiong Shaobing , Tian Fuyu , Wang Feng , Cao Aiping , Chen Zeng , Jiang Sheng , Li Di , Xu Bin , Wu Hongbo , Zhang Yefan , Qiao Hongwei , Ma Zaifei , Tang Jianxin , Zhu Haiming , Yao Yefeng , Liu Xianjie , Zhang Lijun , Sun Zhenrong , Fahlman Mats , Chu Junhao , Gao Feng , Bao Qinye
Published: July 2024

Reducing interface nonradiative recombination is important for realizing highly efficient perovskite solar cells. In this work, we develop a synergistic bimolecular interlayer (SBI) strategy via 4-methoxyphenylphosphonic acid (MPA) and 2-phenylethylammonium iodide (PEAI) to functionalize the perovskite interface. MPA induces an in-situ chemical reaction at the perovskite surface via forming strong P-O-Pb covalent bonds that diminish the surface defect density and upshift the surface Fermi level. PEAI further creates an additional negative surface dipole so that a more n-type perovskite surface is constructed, which enhances electron extraction at the top interface. With this cooperative surface treatment, we greatly minimize interface nonradiative recombination through both enhanced defect passivation and improved energetics. The resulting p-i-n device achieves a stabilized power conversion efficiency of 25.53% and one of the smallest nonradiative recombination induced Voc loss of only 59 mV reported to date. We also obtain a certified efficiency of 25.05%. This work sheds light on the synergistic interface engineering for further improvement of perovskite solar cells.
Rethinking materials simulations: Blending direct numerical simulations with neural operators
Authors: Oommen Vivek , Shukla Khemraj , Desai Saaketh , Dingreville Rémi , Karniadakis George Em
Published: July 2024

Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length- and time-scales, due to the complexity of the underlying evolution equations, the nature of multiscale spatiotemporal interactions, and the need to reach long-time integration. We develop a method that blends direct numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism to enable accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this hybrid framework on simulations of microstructure evolution via the phase-field method. Such simulations exhibit high spatial gradients and the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with large speed-up compared to DNS depending on the hybrid strategy utilized. This methodology is generalizable to a broad range of materials simulations, from solid mechanics to fluid dynamics, geophysics, climate, and more.
Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys
Authors: de Araujo Luis Octavio , Rêgo Celso R. C. , Wenzel Wolfgang , Piotrowski Maurício Jeomar , Dias Alexandre Cavalheiro , Guedes-Sobrinho Diego
Published: July 2024

In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on the impact of mixing organic and inorganic cations on their structural and electronic properties, configurational disorder, and thermodynamic stability. Employing an automated cluster expansion within the generalized quasichemical approximation (GQCA), our results reveal how the effective radius of the organic cation (rMA = 2.15 Å, rFA = 2.53 Å) and its dipole moment (μMA = 2.15 D, μFA = 0.25 D), influences Glazer’s rotations in the A1−xCsxPbI3 (A = MA, FA) sublattice, with MA-based alloy presenting a higher critical temperature (527 K) and being stable for x > 0.60 above 200 K, while its FA analog has a lower critical temperature (427.7 K) and is stable for x < 0.15 above 100 K. Additionally, polymorphic motifs magnify relativistic effects, impacting the thermodynamic behavior of the systems. Our methodology leverages the SimStack framework, an automated scientific workflow that enables the nuanced modeling of polymorphic alloys. This structured approach allows for comprehensive calculations of thermodynamic properties, phase diagrams, optoelectronic insights, and power conversion efficiencies while meticulously incorporating crucial relativistic effects like spin-orbit coupling (SOC) and quasi-particle corrections. Our findings advocate for the rational design of thermodynamically stable compositions in solar cell applications by calculating power conversion efficiencies using a spectroscopic limited maximum efficiency model, from which we obtained high efficiencies of about 28% (31–32%) for MA1−xCsxPbI3 with 0.50 < x < 1.00 (FA1−xCsxPbI3 with 0.0 < x < 0.20) as thermodynamically stable compositions at room temperature. The workflow’s significance is highlighted by a Colab-based notebook, which facilitates the analysis of raw data output, allowing users to delve into the physics of these complex systems. Our work underscores the pivotal role of composition and polymorphic degrees in determining the stability and optoelectronic properties of MHP alloys. It demonstrates the effectiveness of the SimStack workflow in advancing our understanding of these materials.
Phonon-mediated spin transport in quantum paraelectric metals
Authors: Kim Kyoung-Min , Chung Suk Bum
Published: July 2024

The concept of ferroelectricity is now often extended to include continuous inversion symmetry-breaking transitions in various metals and doped semiconductors. Paraelectric metals near ferroelectric quantum criticality, which we term ‘quantum paraelectric metals,’ possess soft transverse optical phonons which can have Rashba-type coupling to itinerant electrons in the presence of spin-orbit coupling. We find through the Kubo formula calculation that such Rashba electron-phonon coupling has a profound impact on electron spin transport. While the spin Hall effect arising from non-trivial electronic band structures has been studied extensively, we find here the presence of the Rashba electron-phonon coupling can give rise to spin current, including spin Hall current, in response to an inhomogeneous electric field even with a completely trivial band structure. Furthermore, this spin conductivity displays unconventional characteristics, such as quadrupolar symmetry associated with the wave vector of the electric field and a thermal activation behavior characterized by scaling laws dependent on the phonon frequency to temperature ratio. These findings shed light on exotic electronic transport phenomena originating from ferroelectric quantum criticality, highlighting the intricate interplay of charge and spin degrees of freedom.
A systematic review of structural and functional magnetic resonance imaging studies on the neurobiology of depressive symptoms in schizophrenia spectrum disorders
Authors: Gallucci Julia , Secara Maria T. , Chen Oliver , Oliver Lindsay D. , Jones Brett D. M. , Marawi Tulip , Foussias George , Voineskos Aristotle N. , Hawco Colin
Published: July 2024

Depressive symptoms in Schizophrenia Spectrum Disorders (SSDs) negatively impact suicidality, prognosis, and quality of life. Despite this, efficacious treatments are limited, largely because the neural mechanisms underlying depressive symptoms in SSDs remain poorly understood. We conducted a systematic review to provide an overview of studies that investigated the neural correlates of depressive symptoms in SSDs using neuroimaging techniques. We searched MEDLINE, PsycINFO, EMBASE, Web of Science, and Cochrane Library databases from inception through June 19, 2023. Specifically, we focused on structural and functional magnetic resonance imaging (MRI), encompassing: (1) T1-weighted imaging measuring brain morphology; (2) diffusion-weighted imaging assessing white matter integrity; or (3) T2*-weighted imaging measures of brain function. Our search yielded 33 articles; 14 structural MRI studies, 18 functional (f)MRI studies, and 1 multimodal fMRI/MRI study. Reviewed studies indicate potential commonalities in the neurobiology of depressive symptoms between SSDs and major depressive disorders, particularly in subcortical and frontal brain regions, though confidence in this interpretation is limited. The review underscores a notable knowledge gap in our understanding of the neurobiology of depression in SSDs, marked by inconsistent approaches and few studies examining imaging metrics of depressive symptoms. Inconsistencies across studies’ findings emphasize the necessity for more direct and comprehensive research focusing on the neurobiology of depression in SSDs. Future studies should go beyond “total score” depression metrics and adopt more nuanced assessment approaches considering distinct subdomains. This could reveal unique neurobiological profiles and inform investigations of targeted treatments for depression in SSDs.
A novel technique for the single-port laparoscopic percutaneous extraperitoneal closure (SLPEC) of paediatric isolated giant inguinal hernias using double-modified hernia needles
Authors: Xu Long-Yao , Cui Xu , Huang Wen-Hua , Chen Liu , Zhou Chao-Ming
Published: July 2024

The objective was to explore the efficacy of single-port laparoscopic percutaneous extraperitoneal closure using double-modified hernia needles with hydrodissection (SLPEC group) and two-port laparoscopic percutaneous extraperitoneal closure (TLPEC group) for the treatment of giant indirect inguinal hernias in children. We performed a retrospective review of all children with giant indirect inguinal hernias (inner ring orifice diameter ≥ 1.5 cm) who underwent laparoscopic high ligation of the hernia sac at FuJian Children’s Hospital from January 2019 to December 2021. We collected data from the medical records of all the children and analysed their clinical characteristics and operation-related and follow-up information. Overall, this study included a cohort of 219 patients with isolated giant inguinal hernias who had complete clinical data and who had undergone laparoscopic high ligation of the hernia sac at our centre. All procedures were successfully performed for the 106 patients who underwent SLPEC and for the 113 patients who underwent TLPEC at our centre. There were no statistically significant differences in patient age, sex, body weight, follow-up time or the side of inguinal hernia between the SLPEC group and the TLPEC group (P = 0.123, 0.613, 0.121, 0.076 and 0.081, respectively). However, there were significant differences in the bleeding volume, visual analogue scale (VAS) score, and postoperative activity time between the two groups (P ≤ 0.001). The operation times in the TLPEC group were significantly longer than those in the SLPEC group (P = 0.048), but there were no significant differences in hospital length of stay or hospitalization costs between the two groups (P = 0.244 and 0.073, respectively). Incision scars were found in 2 patients in the SLPEC group and 9 patients in the TLPEC group, and there was a significant difference between the two groups (P = 0.04). However, the incidence of ipsilateral hernia recurrence, surgical site infection, suture-knot reactions and chronic inguinodynia did not significantly differ between the two groups (P = 0.332, 0.301, 0.332 and 0.599, respectively). Postoperative hydrocele occurred in only 1 male child in the SLPEC group and in no male children in the TLPEC group, and there was no difference between the two groups (P = 0.310). In this study, there were no cases of testicular atrophy or iatrogenic ascent of the testis. Compared with the TLPEC group, the SLPEC group had the advantages of a concealed incision, light scarring, minimal invasiveness, a reduced operation time, minimal bleeding, mild pain and rapid recovery. In conclusion, SLPEC using double-modified hernia needles with hydrodissection and high ligation of the hernia sac is a safe, effective and minimally invasive surgery. The cosmetic results are impressive, and the follow-up results are promising.
Investigation on the contaminate of hand washing activities on the surface of environmental objects in intensive care unit
Authors: Tian Fang-ying , Wang Xue-yu , Meng Hao-peng , Kang Jian-bang , Zhao Ming , Wang Hong-wei
Published: July 2024

To detect the contaminate of faucets in hospitals and the splash during hand washing, and to explore the reasonable layout of hand washing pools. Two faucets with roughly the same spatial layout in the ICU of a third-class first-class general hospital were selected, and the farthest splashing distance and specific splashing points were measured by color paper. Samples were detected by ATP detection technology and routine microbial detection method, and the contaminate of faucets was analyzed. After 72 h of daily hand-washing activities, the furthest distance to the splash point was about 100 cm around the faucet, and the place 40–110 cm around the faucet was contaminated seriously. The farthest distance that the splash point reached was about 80 cm around the faucet with the center of the circle, and the area 40–60 cm around the faucet was heavily contaminated. The distance from the water outlet of the long handle and the short handle faucet to the detection point had a high negative correlation (r = − 0.811, P < 0.001) and a moderate negative correlation (r =  − 0.475, P = 0.001) with the number of splash points, respectively. The qualified rates of ATP detection and microbial culture were 25% and 15%, respectively. Pseudomonas aeruginosa, Staphylococcus epidermidis, and other pathogenic bacteria were detected in the water outlet of the faucet and the surrounding environment. Safe hand hygiene facilities are one of the important guarantees of hand hygiene effect. Clean objects and objects related to patients should not be placed within 1 m range near the water outlet of faucet. Anti-splash baffle should be installed as much as possible when conditions permit to reduce the contaminate caused by splash during hand washing.
Correlation between controlled attenuation parameter values with SYNTAX score in patients with significant coronary artery disease
Authors: Sardjan Jordan , Lesmana Cosmas Rinaldi Adithya , Rusdi Lusiani , Kurniawan Juferdy , Yunihastuti Evy , Susilo Adityo , Gani Rino Alvani
Published: July 2024

Non-alcoholic fatty liver disease (NAFLD) is an emerging cause of chronic liver disease, with coronary artery disease (CAD) as the main cause of death in NAFLD patients. However, correlation between the severity of liver steatosis and coronary atherosclerosis is yet to be understood. Here we aim to explore the correlation between controlled attenuation parameter (CAP) values and SYNTAX (Synergy Between Percutaneous Coronary Intervention with Taxus and Cardiac Surgery) score in adult patients with significant CAD, defined as ≥ 50% stenosis of the left main coronary artery, or ≥ 70% stenosis of the other major coronary arteries. A cross-sectional study was conducted on 124 adult patients with significant CAD who underwent coronary angiography. Transient elastography with CAP was used to assess liver steatosis severity, resulting in a mean CAP value of 256.5 ± 47.3 dB/m, with 52.5% subjects had significant steatosis (CAP value of ≥ 248 dB/m). Median SYNTAX score was 22. A statistically significant correlation was observed between CAP value and SYNTAX score (r = 0.245,p < 0.0001). The correlation was more pronounced in patients with prior history of PCI (r = 0.389,p = 0.037). Patients with high-risk SYNTAX score (> 32) had the highest CAP value (285.4 ± 42.6 dB/m), and it was significantly higher than those with low-risk SYNTAX score (0–22), with a mean difference of 38.76 dB/m (p = 0.006). Patients with significant liver steatosis should undergo periodic CAD assessment and lifestyle modification, especially those with severe liver steatosis.
A neurotherapeutic approach with Lacticaseibacillus rhamnosus E9 on gut microbiota and intestinal barrier in MPTP-induced mouse model of Parkinson’s disease
Authors: Aktas Busra , Aslim Belma , Ozdemir Deniz Ates
Published: July 2024

The gut microbiota plays a crucial role in neural development and progression of neural disorders like Parkinson’s disease (PD). Probiotics have been suggested to impact neurodegenerative diseases via gut-brain axis. This study aims to investigate the therapeutic potential of Lacticaseibacillus rhamnosus E9, a high exopolysaccharide producer, on 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine(MPTP)-induced mouse model of PD. C57BL/6 mice subjected to MPTP were fed L. rhamnosus E9 for fifteen days and sacrificed after the last administration. Motor functions were determined by open-field, catalepsy, and wire-hanging tests. The ileum and the brain tissues were collected for ELISA, qPCR, and immunohistochemistry analyses. The cecum content was obtained for microbiota analysis. E9 supplementation alleviated MPTP-induced motor dysfunctions accompanied by decreased levels of striatal TH and dopamine. E9 also reduced the level of ROS in the striatum and decreased the DAT expression while increasing the DR1. Furthermore, E9 improved intestinal integrity by enhancing ZO-1 and Occludin levels and reversed the dysbiosis of the gut microbiota induced by MPTP. In conclusion, E9 supplementation improved the MPTP-induced motor deficits and neural damage as well as intestinal barrier by modulating the gut microbiota in PD mice. These findings suggest that E9 supplementation holds therapeutic potential in managing PD through the gut-brain axis.
A nomogram combining neutrophil to lymphocyte ratio (NLR) and prognostic nutritional index (PNI) to predict distant metastasis in gastric cancer
Authors: Liu Jiawei , Sun Ruizheng , Cai Kaimei , Xu Yi , Yuan Weijie
Published: July 2024

In this study, We aim to explore the association between the neutrophil to lymphocyte ratio (NLR), platelet to lymphocyte ratio (PLR), systemic immune-inflammatory index (SII), lymphocyte to monocyte ratio (LMR) and prognostic nutritional index (PNI) and distant metastasis of gastric cancer and develop an efficient nomogram for screening patients with distant metastasis. A total of 1281 inpatients with gastric cancer were enrolled and divided into the training and validation set.Univariate, Lasso regression and Multivariate Logistic Regression Analysis was used to identify the risk factors of distant metastasis. The independent predictive factors were then enrolled in the nomogram model. The nomogram’s predictive perform and clinical practicality was evaluated by receiver operating characteristics (ROC) curves, calibration curves and decision curve analysis. Multivariate Logistic Regression Analysis identified d-dimer, CA199, CA125, NLR and PNI as independent predictive factors. The area under the curve of our nomogram based on these factors was 0.838 in the training cohort and 0.811 in the validation cohort. The calibration plots and decision curves demonstrated the nomogram’s good predictive performance and clinical practicality in both training and validation cohort. Therefore,our nomogram could be an important tool for clinicians in screening gastric cancer patients with distant metastasis.
Phytochemical profiling, antiviral activities, molecular docking, and dynamic simulations of selected Ruellia species extracts
Authors: Melk Mina Michael , El-Sayed Ahmed F.
Published: July 2024

The antiviral properties of the flowering aerial extracts of Ruellia tuberosa and Ruellia patula were investigated through phytochemical profiling via LC–MS/MS and HPLC techniques. Qualitative LC–MS/MS analyses identified seventy-seven metabolites from both Ruellia species. R. tuberosa had the highest phenolic content (49.3%), whereas R. patula had the highest flavonoid content (57.8%). Additionally, quantitative HPLC investigations of the compounds identified by LC–MS/MS were performed using the available standard compounds. The main constituents in the R. tuberosa extract was found to be catechin (5321.63 µg/g), gallic acid (2878.71 µg/g), and ellagic acid (2530.79 µg/g), whereas the major compounds in the R. patula extract was found to be rutin (11,074.19 µg/g) and chlorogenic acid (3157.35 µg/g). Furthermore, the antiviral activities of both Ruellia species against HAdV-40, herpes simplex type 2 and H1N1 were evaluated. These findings demonstrated that R. tuberosa was more active than R. patula against all tested viruses, except for the HSV-2 virus, against which R. patula showed greater activity than R. tuberosa, with IC50 values of 20, 65, 22.59, and 13.13 µg/ml for R. tuberosa flowering aerial parts and 32.26, 11.66, and 23.03 µg/ml for R. patula flowering aerial parts, respectively for HAdV-40, herpes simplex type 2, and H1N1. Additionally, computational docking and molecular dynamics simulations were used to assess the molecular interactions between the bioactive compounds and specific viral targets. The combined findings from the in-vitro and in-silico experiments comprehensively evaluated the antiviral activities of both Ruellia species extracts.
Early detection of pediatric health risks using maternal and child health data
Authors: Ilin Cornelia
Published: July 2024

Machine learning (ML)-driven diagnosis systems are particularly relevant in pediatrics given the well-documented impact of early-life health conditions on later-life outcomes. Yet, early identification of diseases and their subsequent impact on length of hospital stay for this age group has so far remained uncharacterized, likely because access to relevant health data is severely limited. Thanks to a confidential data use agreement with the California Department of Health Care Access and Information, we introduce Ped-BERT: a state-of-the-art deep learning model that accurately predicts the likelihood of 100+ conditions and the length of stay in a pediatric patient’s next medical visit. We link mother-specific pre- and postnatal period health information to pediatric patient hospital discharge and emergency room visits. Our data set comprises 513.9K mother–baby pairs and contains medical diagnosis codes, length of stay, as well as temporal and spatial pediatric patient characteristics, such as age and residency zip code at the time of visit. Following the popular bidirectional encoder representations from the transformers (BERT) approach, we pre-train Ped-BERT via the masked language modeling objective to learn embedding features for the diagnosis codes contained in our data. We then continue to fine-tune our model to accurately predict primary diagnosis outcomes and length of stay for a pediatric patient’s next visit, given the history of previous visits and, optionally, the mother’s pre- and postnatal health information. We find that Ped-BERT generally outperforms contemporary and state-of-the-art classifiers when trained with minimum features. We also find that incorporating mother health attributes leads to significant improvements in model performance overall and across all patient subgroups in our data. Our most successful Ped-BERT model configuration achieves an area under the receiver operator curve (ROC AUC) of 0.927 and an average precision score (APS) of 0.408 for the diagnosis prediction task, and a ROC AUC of 0.855 and APS of 0.815 for the length of hospital stay task. Further, we examine Ped-BERT’s fairness by determining whether prediction errors are evenly distributed across various subgroups of mother–baby demographics and health characteristics, or if certain subgroups exhibit a higher susceptibility to prediction errors.