cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Gamma-ray flux limits from brown dwarfs: Implications for dark matter annihilating into long-lived mediators
Creators: name: Bhattacharjee, Pooja
name: Calore, Francesca
name: Serpico, Pasquale Dario
Publisher: name: arXiv
Year: 2022
Subjects: subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: Cosmology and Nongalactic Astrophysics (astro-ph.CO)
subject: Earth and Planetary Astrophysics (astro-ph.EP)
subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: FOS: Physical sciences

description: Brown dwarfs (BDs) are celestial objects representing the link between the least massive main-sequence stars and giant gas planets. In the first part of this article, we perform a model-independent search of a gamma-ray signal from the direction of nine nearby BDs in 13 years of \Fermi-LAT data. We find no significant excess of gamma rays, and we, therefore, set 95\% confidence level upper limits on the gamma-ray flux with a binned-likelihood approach. In the second part of the paper, we interpret these bounds within an exotic mechanism proposed for gamma-ray production in BDs: If the dark matter (DM) of the universe is constituted of particles with non-negligible couplings to the standard model, BDs may efficiently accumulate them through scatterings. DM particles eventually thermalise, and can annihilate into light, long-lived, mediators which later decay into photons outside the BD. Within this framework, the current Fermi-LAT stacked upper limits on the gamma-ray flux of the selected BDs do not enable setting a bound on the DM-nucleon cross-section. An improvement of approximately a factor of 9 in the gamma-ray limits is required to obtain bounds on the scattering cross-section $σ_{χn}$ $\sim 10^{-36}$ cm$^{2}$ for DM masses below 10 GeV. This improvement would cover a larger portion of the parameter space in mediator decay length and DM mass. The code and data to reproduce the results of this study are available on GitLab at \github{https://gitlab.in2p3.fr/francesca.calore/brown-dwarfs-gamma}.
description: 13 pages, 5 figures. An erratum has been added
Unraveling the structural aspects of the G-quadruplex in SMO promoter and elucidating its contribution in transcriptional regulation
Creators: name: Roy, Laboni
name: Roy, Ananya
name: Bose, Debopriya
name: Banerjee, Nilanjan
name: Chatterjee, Subhrangsu
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Hematology
subject: Computational Biology

description: We located a 25 nt G-rich sequence in the promoter region of SMO oncogene. We performed an array of biophysical and biochemical assays and confirmed the formation of a parallel G quadruplex (SMO1-GQ) by the identified sequence. SMO1-GQ is highly conserved in primates. For a comprehensive characterization of the SMO quadruplex structure, we have performed spectroscopic and in silico analysis with established GQ binder small molecules TMPyP4 and BRACO-19. We observed comparatively higher stable interaction of BRACO-19 with SMO1-GQ. Structure-based, rational drug design against SMO1-GQ to target SMO oncogene requires a detailed molecular anatomy of the G-quadruplex. We structurally characterised the SMO1-GQ using DMS footprinting assay and molecular modelling, docking, and MD simulation to identify the probable atomic regions that interact with either of the small molecules. We further investigated SMO1-GQ in vivo by performing chromatin immunoprecipitation (ChIP) assay. ChIP data revealed that this gene element functions as a scaffold for a number of transcription factors: specificity protein (Sp1), nucleolin (NCL), non-metastatic cell 2 (NM23-H2), cellular nucleic acid binding protein (CNBP), and heterogeneous nuclear ribonucleoprotein K (hnRNPK) which reflects the SMO1-P1 G-quadruplex to be the master regulator of SMO1 transcriptional activity. The strong binding interaction detected between SMO1-GQ and BRACO-19 contemplates the potential of the G quadruplex as a promising anti-cancer druggable target to downregulate SMO1 oncogene driven cancers. Communicated by Ramaswamy H. Sarma
Additional file 1 of Comparison of three regimens with inhalational methoxyflurane versus intranasal fentanyl versus intravenous morphine in pre-hospital acute pain management: study protocol for a randomized controlled trial (PreMeFen)
Creators: name: Simensen, Randi
name: Fjose, Lars Olav
name: Rehn, Marius
name: Hagemo, Jostein
name: Thorsen, Kjetil
name: Heyerdahl, Fridtjof
Publisher: name: figshare
Year: 2023
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Neuroscience
subject: Biological Sciences not elsewhere classified
subject: Science Policy
subject: Mental Health

description: Additional file 1. SPIRIT Checklist.
The Impact of the Principal on School Culture and Climate
Creators: name: Simmons, Ryan M.
Publisher: name: Unknown
Year: 2024
Subjects: subject: Elementary school principals
subject: Teacher turnover
subject: Educational leadership
subject: Transformational leadership theory
subject: teacher retention
subject: attrition
subject: school culture and climate
subject: professional development
subject: discipline
subject: mentorship
subject: stress
subject: burnout

description: School culture and climate as well as teacher retention are two topics that are often found in the same sentence. With many teachers leaving the profession, it is imperative to understand the phenomenon of how the principal can impact school culture and climate. Research has shown that principal characteristics and leadership styles have an impact on teacher happiness, school culture and climate, and teacher retention. This research was different than most other research as it focused on elementary teachers, as opposed to past research that has focused on K-12 teachers. The purpose of this qualitative case study was to gain a better understanding of how the principal can impact school culture and climate and retention through the lens of transformational leadership theory. A virtual focus group was held with 15 elementary school teachers in one school district in north central Indiana that met criteria of having three or more years of teaching experience and experience teaching in more than one district. These teachers were asked questions regarding transformational leadership, principal leadership characteristics, and teacher retention and attrition. The results of this study identify that transformational leadership qualities are desired by teachers. Teachers want mentorship, development, teamwork and an approachable leader. These findings are consistent with past research on transformational leadership and how it correlates with teacher retention. The findings from this study should assist principals in understanding leadership characteristics that teachers see as preferable. The research should also be used to provide professional development to principals on transformational leadership, and school culture and climate.
Schur Multipliers of $C^*$-algebras, group-invariant compactification and applications to amenability and percolation
Creators: name: Mukherjee, Chiranjib
name: Recke, Konstantin
Publisher: name: arXiv
Year: 2022
Subjects: subject: Operator Algebras (math.OA)
subject: Group Theory (math.GR)
subject: Probability (math.PR)
subject: FOS: Mathematics

description: Let $Γ$ be a countable discrete group. Given any sequence $(f_n)_{n\geq 1}$ of $\ell^p$-normalized functions ($p\in [1,2)$), consider the associated positive definite matrix coefficients $\langle f_n, ρ(\cdot) f_n\rangle$ of the right regular representation $ρ$. We construct an orthogonal decomposition of the corresponding {\it Schur multipliers} on the reduced group $C^*$-algebra or the uniform Roe algebra of $Γ$. We identify this decomposition explicitly via the limit points of the orbits $(\widetilde f_n)_{n\geq 1}$ in the group-invariant compactification of the quotient space constructed by Varadhan and the first author in [14]. We apply this result and use positive-definiteness to provide two (quite different) characterizations of amenability of $Γ$ -- one via a variational approach and the other using group-invariant percolation on Cayley graphs constructed by Benjamini, Lyons, Peres and Schramm [1]. These results underline, from a new point of view to the best of our knowledge, the manner in which Schur multipliers capture geometric properties of the underlying group $Γ$.
description: Improved presentation, to appear in "Journal in Functional Analysis"
Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations
Creators: name: Chahbaoui, Narimene
name: Khamouli, Saida
name: Alaqarbeh, Marwa
name: Belaidi, Salah
name: Sinha, Leena
name: Chtita, Samir
name: Bouachrine, Mohammed
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer

description: Pancreatic cancer, known as the “silent killer,” poses a daunting challenge in cancer therapy. The dysregulation of the PI3Kα signaling pathway in pancreatic cancer has attracted considerable interest as a promising target for therapeutic intervention. In this regard, the use of curcumin derivatives as inhibitors of PI3Kα has emerged, providing a novel and promising avenue for developing effective treatments for this devastating disease. Computational approaches were employed to explore this potential and investigate 58 curcumin derivatives with cytotoxic activity against the Panc-1 cell line. Our approach involved ligand-based pharmacophore modeling and atom-based 3D-QSAR analysis. The resulting QSAR model derived from the best-fitted pharmacophore hypothesis (AAHRR_1) demonstrated remarkable performance with high correlation coefficients (R2) of 0.990 for the training set and 0.977 for the test set. The cross-validation coefficient (Q2) of 0.971 also validated the model’s predictive power. Tropsha’s recommended criteria, including the Y-randomization test, were employed to ensure its reliability. Furthermore, an enrichment study was conducted to evaluate the model’s performance in identifying active compounds. AAHRR_1 was used to screen a curated PubChem database of curcumin-related compounds. Two molecules (CID156189304 and CID154728220) exhibited promising pharmacokinetic properties and higher docking scores than Alpelisib, warranting further investigation. Extensive molecular dynamics simulations provided crucial insights into the conformational dynamics within the binding site, validating their stability and behavior. These findings contribute to our understanding of the potential therapeutic effectiveness of these compounds as PI3Kα inhibitors in pancreatic cancer. Communicated by Ramaswamy H. Sarma
EMBRACING PHYGITAL TRANSFORMATION FOR SUSTAINABILITY: IKEA'S JOURNEY
Creators: name: Dr. Rishikaysh Kaakandikar
name: Rohini Nikam
name: Dr. Amruta Mandar Khedkar
name: Dr. Renuka Amit Vanarse
name: Dr. Sandeep Raskar
Publisher: name: Zenodo
Year: 2024
Subjects: IKEA, Phygital Transformation, Sustainability, Customer Experience, Waste Reduction, Sustainable Living.

description: Abstract

This case study explores how IKEA, a global home furnishings retailer, has successfully embraced phygital transformation to promote sustainability. By leveraging technology and digital initiatives, IKEA has revolutionized the customer experience, reduced waste, and encouraged sustainable living. The case study delves into the key strategies and initiatives undertaken by IKEA, including introducing the IKEA Place app and implementing the "Second Life for Furniture" platform. It also highlights the positive outcomes and challenges faced during this transformative journey. Overall, IKEA's approach serves as an inspiring example for businesses looking to merge the physical and digital realms to achieve sustainability goals.
Additional file 1 of Genetic polymorphisms of CYP24A1 gene and cancer susceptibility: a meta-analysis including 40640 subjects
Creators: name: Wang, Yubin
name: Wang, Ruiwen
name: Yuan, Shaofei
name: Liu, Xiaotang
Publisher: name: figshare
Year: 2023
Subjects: subject: Genetics
subject: FOS: Biological sciences
subject: Biotechnology
subject: Biological Sciences not elsewhere classified
subject: Mathematical Sciences not elsewhere classified
subject: Cancer
subject: Science Policy

description: Additional file 1: Supplementary Table 1. Search strategy.
A Geometric Model for Polarization Imaging on Projective Cameras
Creators: name: Pistellato, Mara
name: Bergamasco, Filippo
Publisher: name: arXiv
Year: 2022
Subjects: subject: Computer Vision and Pattern Recognition (cs.CV)
subject: FOS: Computer and information sciences

description: The vast majority of Shape-from-Polarization (SfP) methods work under the oversimplified assumption of using orthographic cameras. Indeed, it is still not well understood how to project the Stokes vectors when the incoming rays are not orthogonal to the image plane. We try to answer this question presenting a geometric model describing how a general projective camera captures the light polarization state. Based on the optical properties of a tilted polarizer, our model is implemented as a pre-processing operation acting on raw images, followed by a per-pixel rotation of the reconstructed normal field. In this way, all the existing SfP methods assuming orthographic cameras can behave like they were designed for projective ones. Moreover, our model is consistent with state-of-the-art forward and inverse renderers (like Mitsuba3 and ART), intrinsically enforces physical constraints among the captured channels, and handles demosaicing of DoFP sensors. Experiments on existing and new datasets demonstrate the accuracy of the model when applied to commercially available polarimetric cameras.
Effects of glycans and hinge on dynamics in the IgG1 Fc
Creators: name: Bergonzo, Christina
name: Hoopes, J. Todd
name: Kelman, Zvi
name: Gallagher, D. Travis
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Infectious Diseases
subject: FOS: Health sciences

description: The crystallizable fragment (Fc) domain of immunoglobulin subclass IgG1 antibodies is engineered for a wide variety of pharmaceutical applications. Two important structural variables in Fc constructs are the hinge region connecting the Fc to the antigen binding fragments (Fab) and the glycans present in various glycoforms. These components affect receptor binding interactions that mediate immune activation. To design new antibody drugs, a robust in silico method for linking stability to structural changes is necessary. In this work, all-atom simulations were used to compare the dynamic behavior of the four structural variants arising from presence or absence of the hinge and glycans. We expressed the simplest of these constructs, the ‘minimal Fc’ with no hinge and no glycans, in Escherichia coli and report its crystal structure. The ‘maximal Fc’ that includes full hinge and G0F/G1F glycans is based on a previously reported structure, Protein Data Bank (PDB) ID: 5VGP. These, along with two intermediate structures (with only the glycans or with only the hinge) were used to independently measure the stability effects of the two structural variables using umbrella sampling simulations. Principal component analysis (PCA) was used to determine free energy effects along the Fc’s dominant mode of motion. This work provides a comprehensive picture of the effects of hinge and glycans on Fc dynamics and stability. Communicated by Ramaswamy H. Sarma
sj-docx-1-ijl-10.1177_15347346231197884 - Supplemental material for Association of Monocyte to Lymphocyte, Neutrophil to Lymphocyte, and Platelet to Lymphocyte Ratios With Non-Healing Lower Extremity Ulcers in Patients With Type 2 Diabetes
Creators: name: Gao, Hai
name: Yi, Yangyan
Publisher: name: SAGE Journals
Year: 2023
Subjects: Endocrinology
Aged Health Care
Surgery

description: Supplemental material, sj-docx-1-ijl-10.1177_15347346231197884 for Association of Monocyte to Lymphocyte, Neutrophil to Lymphocyte, and Platelet to Lymphocyte Ratios With Non-Healing Lower Extremity Ulcers in Patients With Type 2 Diabetes by Hai Gao and Yangyan Yi in The International Journal of Lower Extremity Wounds
The High resolution Fe K Spectrum of Cygnus X-3
Creators: name: Suryanarayanan, Aswath
name: Paerels, Frits
name: Leutenegger, Maurice
Publisher: name: arXiv
Year: 2022
Subjects: subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: FOS: Physical sciences

description: We analyze features of the Fe K spectrum of the high-mass X-ray binary Cygnus X-3. The spectrum was obtained with the Chandra High Energy Transmission Grating Spectrometer in the third diffraction order. The increased energy resolution of the third order enables us to fully resolve the Fe XXV Heα complex and the Fe XXVI Lyα lines. The emission-line spectrum shows the expected features of photoionization equilibrium, excited in the dense stellar wind of the companion star. We detect discrete emission from inner-shell transitions, in addition to absorption likely due to multiple unresolved transitions in lower ionization states. The emission-line intensity ratios observed in the range of the spectrum occupied by the Fe XXV n = 1-2 forbidden and intercombination lines suggest that there is a substantial contribution from resonantly scattered inner-shell emission from the Li- and Be-like ionization states. The Fe XXV forbidden and intercombination lines arise in the ionization zone closest to the compact object, and since they are not subject to radiative-transfer effects, we can use them in principle to constrain the radial velocity amplitude of the compact object. We infer that the results indicate a compact object mass of the order of the mass of the Wolf-Rayet companion star, but we note that the presence of resonantly scattered radiation from Li-like ions may complicate the interpretation of the He-like emission spectrum, and specifically of the radial velocity curve of the Fe XXV forbidden line.
description: 10 pages, 9 figures
Hermitian geometry of Lie algebras with abelian ideals of codimension $2$
Creators: name: Guo, Yuqin
name: Zheng, Fangyang
Publisher: name: arXiv
Year: 2022
Subjects: subject: Differential Geometry (math.DG)
subject: FOS: Mathematics
subject: 53C55

description: We examine Hermitian metrics on unimodular Lie algebras which contains a $J$-invariant abelian ideal of codimension two, and give a classification for all Bismut Kähler-like and all Bismut torsion-parallel metrics on such Lie algebras.
Optimizing Gpaw On Gpus
Creators: name: Louhivuori, Martti
Publisher: name: Zenodo
Year: 2013
Subjects: GPUs, multiple inter-connected computing, large-scale parallel computing

description: In recent years, graphical processing units (GPUs) have generated a lot of excitement in computational sciences by

promising a signi cant increase in computational power compared to conventional processors. While this is true in many

cases for small-scale computational problems that can be solved using the processing power of a single computing unit,

the ecient usage of multiple GPUs in parallel over multiple inter-connected computing units has been problematic.

Increasingly the real-life problems tackled by computational scientist require large-scale parallel computing and thus it is

crucial that GPU-enabled software reach good parallel scalability to reap the bene ts of GPU acceleration. This is exactly

what has been achieved for GPAW, a popular quantum chemistry program, by Hakala et al. in their recent work [1].
Design, synthesis, docking studies and biological screening of 2-pyrimidinyl-2, 3-dihydro-1H-naphtho [1, 2-e][1, 3] oxazines as potent tubulin polymerization inhibitors
Creators: name: Gawali, Rakhi
name: Bhosale, Raghunath
name: Nagesh, Narayana
name: Masand, Vijay H.
name: Jadhav, Shravan
name: Zaki, Magdi E. A.
name: Al-Hussain, Sami A.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Cancer
subject: Hematology

description: A series of novel substituted 2-pyrimidinyl-2,3-dihydro-1H-naphtho[1,2-e][1, 3]oxazine analogs have been designed and synthesized based on structure-activity relationships from 2-naphthol, substituted pyrimidinyl amines and formalin through ring closure by one-pot three component reaction. These derivatives were evaluated for their in vitro cytotoxicity, cell cycle assay and their inhibitory effect on tubulin polymerization. From the MTT assay, it is clear that most of the synthesized compounds displayed potent cytotoxic activities on HeLa (cervical cancer) and B16F10 (melanoma) cancerous cell lines. The compounds 6b and 6k were found to be more effective against HeLa cell lines and exhibited significant cytotoxicity (with IC50 values 1.26 ± 0.12 µM and 1.16 ± 0.27 µM respectively), accumulation of HeLa cells in G2/M phase and exhibiting induced apoptosis. The immunohistochemistry and fluorescence assays showed that these compounds 6b and 6k inhibited the microtubule assembly in human cervical cancer cells (HeLa) at 2 µM concentration. Furthermore, molecular docking studies of these molecules revealed their better-fit potential as anticancer molecules and have a high affinity for colchicine binding site, indicating more inhibitory potential at the cellular level. Our studies suggest that the newly synthesized compounds may become promising leads for the development of new anti-cancer agents. Communicated by Ramaswamy H. Sarma
In silico screening and identification of potential drug against p300 acetyltransferase activity in breast cancer via drug repurposing approach
Creators: name: Sarkar, Shilpi
name: Kandasamy, Thirukumaran
name: Shome, Rajib
name: Ghosh, Siddhartha Sankar
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Science Policy
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Computational Biology

description: Emerging evidence portray the involvement of epigenomic reprogramming in the onset and progression of several malignancies, including breast cancer. Histone acetyltransferase (HAT) p300 is a critical epigenetic regulator that acts as a transcription co-activator and regulates various cellular processes. p300 is overexpressed in breast cancer and promotes cellular invasion and survival, making it a promising druggable target. In this study, the relevance of p300 in different cancer pathways was established. Virtual screening of the FDA-approved drug library was carried out using molecular docking, and the top 10 potential repurposed drugs were identified. Further, recalculation of binding free energy of drug-p300 complexes was carried out using molecular mechanics Poisson-Boltzmann and surface area (MM-PBSA) method after molecular dynamic simulation. Based on molecular dynamic simulation parameters and binding free energy analysis, two drugs, namely Netarsudil (−305.068 kJ/mol) and Imatinib (−260.457 kJ/mol), were identified as potential repurposed drugs to inhibit the activity of p300. In conclusion, these findings suggest, Netarsudil and Imatinib might be a potential repurposed drug to combat breast cancer via p300 inhibition. Communicated by Ramaswamy H. Sarma
Vegfr2 Blockade Reduces Intraplaque Haemorrhage And Enhances Plaque Stability By Augmentation Of Plaque Neovessel Maturation
Creators: name: Vries, Margreet De
name: Parma, Laura
name: Peters, Erna
name: Hamming, Jaap
name: Marie-José Goumans
name: Quax, Paul
Publisher: name: Zenodo
Year: 2017

description: Immature plaque neovessels contribute to atherosclerotic plaque instability and intraplaque haemorrhage by leaking erythrocytes and leukocytes in the plaque. Vascular Endothelial Growth Factor Receptor 2 (VEGFR2), together with the angiopoietin-Tie2 system, regulates the maturation of  neovessels..

We have previously shown that murine vein graft lesions exhibit massive plaque neovascularization and that leaky vessels and intraplaque haemorrhage contribute to lesion growth
Screening of potent inhibitor from Aquilaria malaccensis Lam. against arachidonic inflammatory enzymes: an insight from molecular docking, ADMET, molecular dynamics simulation and MM-PBSA approaches
Creators: name: Sarmah, Prasanna
name: Konwar, Parthapratim
name: Saikia, Jadumoni
name: Borah, Twinkle
name: Verma, Jitendra Singh
name: Banik, Dipanwita
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer

description: The three primary enzymes COX (cyclooxygenase), LOX (lipoxygenase) and CYT-P450 (cytochrome P450), which are part of the arachidonic inflammatory pathway, play crucial role in the development of asthma, rheumatoid arthritis and cardiovascular diseases. Ethnomedicinally, plant-derived chemicals have a major role in the treatment of fatal illnesses. Aquilaria malaccensis Lam. widely known as agarwood is prized for its fragrance and therapeutic properties. The phytochemicals and extracts of this plant have significant healing properties in the treatment of serious illnesses. In the current work, an in-silico approach including molecular docking, ADMET (absorption, distribution, metabolism, excretion and toxicity), molecular dynamics (MD) simulation and molecular mechanics/Poisson–Boltzmann surface area (MM-PBSA) was performed to screen 33 bioactive compounds from this plant against COX-2 and 5-LOX in order to find the most effective inhibitor. 2-(2-Phenylethyl)chromone was found to inhibit both 5-LOX and COX-2, showing the highest binding affinities (−9.1 kcal/mol and −9.0 kcal/mol, respectively) than standard Ibuprofen and nordihydroguaiaretic acid (NDGA). 2-(2-Phenylethyl)chromone showed the highest drug-likeness score and low risk of toxicity compared to other phytochemicals. MD modeling and MM-PBSA calculations showed that 2-(2-Phenylethyl)chromone had a strong persistent binding interaction with 5-LOX than COX-2, and this interaction is comparable to the bounded standards Ibuprofen and NDGA. From this study, we may infer that the 2-(2-Phenylethyl)chromone can serve as a potent inhibitor and has scope to be employed in the treatment of inflammatory ailments. Communicated by Ramaswamy H. Sarma
Studies on the Transcorrelated Method
Creators: name: Lee, Nicholas
name: Thom, Alex J. W.
Publisher: name: arXiv
Year: 2023
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This involves the construction of an effective transcorrelated Hamiltonian matrix which can be solved in a self-consistent manner. This was optimised using a method we call Second Order Moment (SOM) minimisation to give highly accurate energies for some closed-shell atoms and helium-like ions. The effect of certain correlator terms on the description of electron-electron and electron-nuclear cusps were also examined graphically and some transcorrelated wavefunctions were compared against near-exact Hylleraas wavefunctions.
Multi-label Image Classification using Adaptive Graph Convolutional Networks: from a Single Domain to Multiple Domains
Creators: name: Singh, Indel Pal
name: Ghorbel, Enjie
name: Oyedotun, Oyebade
name: Aouada, Djamila
Publisher: name: arXiv
Year: 2023
Subjects: subject: Computer Vision and Pattern Recognition (cs.CV)
subject: FOS: Computer and information sciences

description: This paper proposes an adaptive graph-based approach for multi-label image classification. Graph-based methods have been largely exploited in the field of multi-label classification, given their ability to model label correlations. Specifically, their effectiveness has been proven not only when considering a single domain but also when taking into account multiple domains. However, the topology of the used graph is not optimal as it is pre-defined heuristically. In addition, consecutive Graph Convolutional Network (GCN) aggregations tend to destroy the feature similarity. To overcome these issues, an architecture for learning the graph connectivity in an end-to-end fashion is introduced. This is done by integrating an attention-based mechanism and a similarity-preserving strategy. The proposed framework is then extended to multiple domains using an adversarial training scheme. Numerous experiments are reported on well-known single-domain and multi-domain benchmarks. The results demonstrate that our approach achieves competitive results in terms of mean Average Precision (mAP) and model size as compared to the state-of-the-art. The code will be made publicly available.
Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
Creators: name: Plé, Thomas
name: Lagardère, Louis
name: Piquemal, Jean-Philip
Publisher: name: arXiv
Year: 2023
Subjects: subject: Chemical Physics (physics.chem-ph)
subject: FOS: Physical sciences

description: We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict local energy contributions and multiple atom-in-molecule properties that are then used as geometry-dependent parameters for physically-motivated energy terms which account for long-range electrostatics and dispersion. Using high-accuracy ab initio data (small organic molecules/dimers), we trained a first version of the model. Exhibiting accurate gas-phase energy predictions, FENNIX is transferable to the condensed phase. It is able to produce stable Molecular Dynamics simulations, including nuclear quantum effects, for water predicting accurate liquid properties. The extrapolating power of the hybrid physically-driven machine learning FENNIX approach is exemplified by computing: i) the solvated alanine dipeptide free energy landscape; ii) the reactive dissociation of small molecules.
L protein characterization and in silico screening of putative broad range target molecules for pathogenic mammarenaviruses from South America
Creators: name: Dutra, João Victor Rodrigues
name: Santos, Igor Andrade
name: Grosche, Victória Riquena
name: Jardim, Ana Carolina Gomes
name: de Aguiar, Renato Santana
name: Nicolau, Nilson
name: José, Diego Pandeló
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: Biological Sciences not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences

description: The genus Mammarenavirus belonging to the family Arenaviridae encompasses pathogenic viral species capable of triggering severe diseases in humans, causing concern for the health system due to the high fatality rate associated with them. Currently, there is a dearth of specific therapies against pathogens of the genus. Natural products isolated from plants have impacted the development of drugs against several diseases. The Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais (NuBBE) database offers several natural compounds with antimicrobial activities that can be used in the development of new antiviral drugs. In this context, here we modeled the arenavirus L protein, multifunctional machinery essential for the viral replicative cycle, making this enzyme a potential candidate for targeting the development of antivirals against genus pathogens. Using the modeled L protein, a virtual screening was performed, which suggested eleven molecules from the NuBBE database that binds to the active site of the L protein, which was promising in the in silico predictions of absorption and toxicity analysis. The NuBBE 1642 molecule proved to be the best candidate for four of the five species evaluated, acting as a possible broad-spectrum molecule. Additionally, our results showed that the L protein is highly conserved among species of the genus, as well as presenting close phylogenetic relationships between many of the species studied, strengthening its candidacy as a therapeutic target. The data presented here demonstrate that some NuBBE molecules are potential ligands for the L protein of arenaviruses, which may help to contain possible outbreaks. Communicated by Ramaswamy H. Sarma
Additional file 1 of Food-related worry and food bank use during the COVID-19 pandemic in Canada: results from a nationally representative multi-round study
Creators: name: Daly, Zachary
name: Black, Jennifer
name: McAuliffe, Corey
name: Jenkins, Emily
Publisher: name: figshare
Year: 2023
Subjects: subject: Medicine
subject: Environmental Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Science Policy
subject: Computational Biology

description: Additional file 1.
A greener approach for metallic parts cleaning industry: Microbubble flotation
Creators: name: KHANG AIK TAN
Publisher: name: Monash University
Year: 2020
Subjects: subject: 90499 Chemical Engineering not elsewhere classified
subject: FOS: Chemical engineering

description: Cleaning of oily-contaminated metallic parts is essential due to the increasing production of metallic components from the manufacturing industry. The conventional cleaning methods used are costly and unfriendly to the environment. Thus, this thesis establishes a new approach with high efficiency on cleaning oily-contaminated metallic parts and added with an extra ability to treats wastewater generated from metal cleaning process without compromising the environment. The overall low implementation costs and short payback periods allow this approach to be economically feasible and worth to be invested.
Geographic location of students and course choice, completion, and achievement in higher education: A scoping review
Creators: name: Brownie, Sharon
name: Yan, Ann-Rong
name: Broman, Patrick
name: Comer, Leith
name: Blanchard, Denise
Publisher: name: SAGE Journals
Year: 2023
Subjects: Education

description: Supplemental Material for Geographic location of students and course choice, completion, and achievement in higher education: A scoping review by Sharon Brownie, Ann-Rong Yan, Patrick Broman, Leith Comer, and Denise Blanchard in Equity in Education and Society
Supplemental Material - Outcomes of Injured Patients Before and After the Institution of a Third-Tier Activation at a Level 1 Trauma Center
Creators: name: Young, Andrew M.
name: Young, Brian R.
name: Young, Steven D.
name: Brundage, Alexander
name: Koyada, Prajeeth
name: Cramer, Christopher
name: Young, Jeffrey S
Publisher: name: SAGE Journals
Year: 2023
Subjects: Surgery

description: Supplemental Material for Outcomes of Injured Patients Before and After the Institution of a Third-Tier Activation at a Level 1 Trauma Center by Andrew M. Young, Brian R. Young, Steven D. Young, Alexander Brundage, Prajeeth Koyada, Christopher Cramer, and Jeffrey S Young in The American Surgeon™
sj-docx-1-spq-10.1177_01902725231194356 – Supplemental material for Measuring Cultural Diversity in Text with Word Counts
Creators: name: Wood, Michael Lee
Publisher: name: SAGE Journals
Year: 2023
Subjects: subject: Psychology not elsewhere classified
subject: Sociology
subject: FOS: Sociology

description: Supplemental material, sj-docx-1-spq-10.1177_01902725231194356 for Measuring Cultural Diversity in Text with Word Counts by Michael Lee Wood in Social Psychology Quarterly
Serine/threonine kinase of Mpox virus: computational modeling and structural analysis
Creators: name: Abduljalil, Jameel M.
name: Al-Madhagi, Haitham A.
name: Elfiky, Abdo A.
name: AlKhazindar, Maha M.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Physical Sciences not elsewhere classified
subject: Genetics
subject: FOS: Biological sciences
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Plant Biology
subject: Computational Biology

description: Kinases catalyze phosphoryl transfer from a nucleoside triphosphate (usually ATP) to an amino acid on a protein for activation purposes. Although kinases are well-appreciated drug targets in different viruses and cancers, these enzymes in poxviruses received limited attention from the research community. In poxvirus, the production of infectious particles in the infected cells depends on a serine/threonine protein kinase (STK) that activates proteins implicated in the assembly of new virions. This work aimed to elucidate the structure and dynamics of the major kinase STK from Mpox virus (Orthopoxvirus). A state-of-the-art computational approach was employed to decipher the structure and dynamics of the STK using AlphaFold2 and molecular dynamics (MD) simulations. Although the predicted structure showed an atypical kinase, the overall structural fold is conserved. Binding free energy calculations via Molecular Mechanics/Generalized Born and Surface Area (MM/GBSA) determined the hotspot residues contributing to binding of ATP. The structural analysis in this work provides insights into the structure and behavior of STK in Mpox virus and possibly its closest members of Poxviridae. These findings also set the basis for setting up a thorough experimental investigation to understand the enzymatic mechanism, peptide substrate binding, and the development of small-molecule inhibitors against this kinase. Communicated by Ramaswamy H. Sarma
Supplemental Material - Prognostic and immunological role of acetaldehyde dehydrogenase 1B1 in human tumors: A pan-cancer analysis
Creators: name: Kuang, Yong
name: Feng, Jiahao
name: Jiang, Yuhong
name: Jin, Qianqian
name: Wang, Qi
name: Zhang, Changhua
name: He, Yulong
Publisher: name: SAGE Journals
Year: 2023
Subjects: subject: Medicine
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Aged Health Care
subject: Paediatrics
subject: Pharmacology and Pharmaceutical Sciences not elsewhere classified
subject: Respiratory Diseases
subject: Veterinary Medicine
subject: Cell Biology
subject: Biochemistry
subject: Biological Sciences not elsewhere classified

description: Supplemental Material for Prognostic and immunological role of acetaldehyde dehydrogenase 1B1 in human tumors: A pan-cancer analysis by Celeste Glasgow and Emma Ballard in International Journal of Immunopathology and Pharmacology
Graph Encoder Ensemble for Simultaneous Vertex Embedding and Community Detection
Creators: name: Shen, Cencheng
name: Park, Youngser
name: Priebe, Carey E.
Publisher: name: arXiv
Year: 2023
Subjects: subject: Social and Information Networks (cs.SI)
subject: Machine Learning (cs.LG)
subject: Machine Learning (stat.ML)
subject: FOS: Computer and information sciences

description: In this paper, we introduce a novel and computationally efficient method for vertex embedding, community detection, and community size determination. Our approach leverages a normalized one-hot graph encoder and a rank-based cluster size measure. Through extensive simulations, we demonstrate the excellent numerical performance of our proposed graph encoder ensemble algorithm.
description: 9 pages
SOCIO-ECONOMIC IMPACT OF THE ANKHUKHOLA HYDROPOWER PROJECT ON THE RESIDENTS OF TRIPURA SUNDARI RURAL MUNICIPALITY DHADING
Creators: name: Sudip Pandey
name: Anish Poudel
Publisher: name: Zenodo
Year: 2024
Subjects: Ankhukhola Hydropower Project, Socio-economic Impact, Quality of Life, Livelihoods, Infrastructure Development, Electrification. Q42, O13, R11, Q56, H54, R58

description: Abstract: This case study investigates the Ankhukhola Hydropower Project's socio-economic impact on the Tripurasundari Rural Municipality residents in Dhading, Nepal. Utilizing a descriptive research design, the study aims to provide a comprehensive understanding of the multifaceted effects of the hydropower project on the local community. The primary objective is to analyze the socio-economic status and impacts on living conditions. The methodology includes primary data collection through interviews, questionnaires, and data analysis using Excel, ensuring a systematic approach to examining the project's social and economic consequences. The research highlights significant improvements in service delivery, revenue production, tourism, infrastructure development, and technology use post-electrification. Overall, the findings indicate that the Ankhukhola Hydropower Project has substantially benefited residents' economic and social lives in the catchment area.
Additional file 1 of Survey of adolescents’ needs and parents’ views on sexual health in juvenile idiopathic arthritis
Creators: name: Savel, Carine
name: Chausset, Aurélie
name: Berland, Pauline
name: Guiguet-Auclair, Candy
name: Cabane, Laura
name: Fautrel, Bruno
name: Gaudin, Philippe
name: Guillot, Pascale
name: Hayem, Gilles
name: Lafarge, Delphine
name: Merlin, Etienne
name: Pezière, Nadine
name: Sordet, Christelle
name: Trope, Sonia
name: Tournadre, Anne
name: Malochet, Sandrine
name: Cohen, Jean-David
Publisher: name: figshare
Year: 2023
Subjects: Medicine
Science Policy

description: Supplementary Material 1
Gradient Shaping: Enhancing Backdoor Attack Against Reverse Engineering
Creators: name: Zhu, Rui
name: Tang, Di
name: Tang, Siyuan
name: Tao, Guanhong
name: Ma, Shiqing
name: Wang, Xiaofeng
name: Tang, Haixu
Publisher: name: arXiv
Year: 2023
Subjects: subject: Cryptography and Security (cs.CR)
subject: Machine Learning (cs.LG)
subject: FOS: Computer and information sciences

description: Most existing methods to detect backdoored machine learning (ML) models take one of the two approaches: trigger inversion (aka. reverse engineer) and weight analysis (aka. model diagnosis). In particular, the gradient-based trigger inversion is considered to be among the most effective backdoor detection techniques, as evidenced by the TrojAI competition, Trojan Detection Challenge and backdoorBench. However, little has been done to understand why this technique works so well and, more importantly, whether it raises the bar to the backdoor attack. In this paper, we report the first attempt to answer this question by analyzing the change rate of the backdoored model around its trigger-carrying inputs. Our study shows that existing attacks tend to inject the backdoor characterized by a low change rate around trigger-carrying inputs, which are easy to capture by gradient-based trigger inversion. In the meantime, we found that the low change rate is not necessary for a backdoor attack to succeed: we design a new attack enhancement called \textit{Gradient Shaping} (GRASP), which follows the opposite direction of adversarial training to reduce the change rate of a backdoored model with regard to the trigger, without undermining its backdoor effect. Also, we provide a theoretic analysis to explain the effectiveness of this new technique and the fundamental weakness of gradient-based trigger inversion. Finally, we perform both theoretical and experimental analysis, showing that the GRASP enhancement does not reduce the effectiveness of the stealthy attacks against the backdoor detection methods based on weight analysis, as well as other backdoor mitigation methods without using detection.
sj-docx-5-hci-10.1177_15404153231206086 - Supplemental material for The Role of Family in Diabetes Management for Mexican American Adults
Creators: name: Jordan, Olivia J.
name: Benitez, Amanda
name: Burnet, Deborah L.
name: Quinn, Michael T.
name: Baig, Arshiya A.
Publisher: name: SAGE Journals
Year: 2023
Subjects: Nursing not elsewhere classified
Public Health and Health Services not elsewhere classified

description: Supplemental material, sj-docx-5-hci-10.1177_15404153231206086 for The Role of Family in Diabetes Management for Mexican American Adults by Olivia J. Jordan, Amanda Benitez and Deborah L. Burnet, Michael T. Quinn, Arshiya A. Baig in Hispanic Health Care International