cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads
Creators: name: Mitra, Kartik
name: Ghanta, Prasanth
name: Acharya, Sushank
name: Chakrapani, Gayathri
name: Ramaiah, Basavaraju
name: Doble, Mukesh
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: 60506 Virology
subject: FOS: Biological sciences

description: SARS-related coronaviruses poses continual threat to humanity by rapidly mutating and emerging as severe pandemic outbreaks, including the current nCoV-19 pandemic. Hence a rapid drug repositioning and lead identification strategy are required to mitigate these outbreaks. We report a pharmacophore and molecular dynamics-based approach for drug repositioning and lead identification against dual targets (3CLp and PLp) of SARS-CoV-2. The pharmacophore model of 3CLp inhibitors was apolar with two aromatic and two H-bond acceptors, whereas that of PLp was relatively polar, bearing one aromatic and three H-bond acceptors. Pharmacophore-based virtual screening yielded six existing FDA-approved drugs and twelve natural products with both the pharmacophoric features. Among them are nelfinavir, tipranavir and licochalcone-D, which has shown better binding characteristics with both the proteases compared to lopinavir. The molecular dynamics revealed that the connecting loop (residues 176–199) of 3CLp is highly flexible, and hence, inhibitors should avoid high-affinity interactions with it. Lopinavir, due to its high affinity with the loop region, exhibited unstable binding. Further, the van der Waals size of the 3CLp inhibitors positively correlated with their binding affinity with 3CLp. However, the van der Waals size of a ligand should not cross a threshold of 572Å3, beyond which the ligands are likely to make high-affinity interaction with the loop and suffer unstable binding as observed in the case of lopinavir. Similarly, the total polar surface area of the ligands were found to be negatively correlated with their binding affinity with PLp. Communicated by Ramaswamy H. Sarma
Equation of state in neutron stars and supernovae
Creators: name: Sumiyoshi, Kohsuke
name: Kojo, Toru
name: Furusawa, Shun
Publisher: name: arXiv
Year: 2022
Subjects: subject: Nuclear Theory (nucl-th)
subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: FOS: Physical sciences

description: Neutron stars and supernovae provide cosmic laboratories of highly compressed matter at supra nuclear saturation density which is beyond the reach of terrestrial experiments. The properties of dense matter is extracted by combining the knowledge of nuclear experiments and astrophysical observations via theoretical frameworks. A matter in neutron stars is neutron rich, and may further accommodate non-nucleonic degrees of freedom such as hyperons and quarks. The structure and composition of neutron stars are determined by equations of state of matter, which are the primary subject in this chapter. In case of supernovae, the time evolution includes several dynamical stages whose descriptions require equations of state at finite temperature and various lepton fractions. Equations of state also play essential roles in neutron star mergers which allow us to explore new conditions of matter not achievable in static neutron stars and supernovae. Several types of hadron-to-quark transitions, from first order transitions to crossover, are reviewed, and their characteristics are summarized.
description: 53 pages, 24 figures, Contribution to the "Handbook of Nuclear Physics", Springer, 2022, edited by I. Tanihata, H. Toki and T. Kajino
International Journal of Computer Science and Information Technology ( IJCSIT ) - INSPEC, WJCI, H index - Profile
Creators: name: AIRCC
Publisher: name: Zenodo
Year: 2022

description: The AIRCC's International Journal of Computer Science and Information Technology (IJCSIT) is devoted to fields of Computer Science and Information Systems. The IJCSIT is a open access peer-reviewed scientific journal published in electronic form as well as print form. The mission of this journal is to publish original contributions in its field in order to propagate knowledge amongst its readers and to be a reference publication.
A new GPC/TREF/LinELSD instrument to determine the molecular weight distribution and chemical composition: application to recycled polymers
Creators: name: Boborodea, Adrian
name: O’Donohue, Stephen
name: Brookes, Alan
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: The linearized evaporative light scattering detector (LinELSD) incorporates an inverse power function facilitating the characterization of polymers in solution. To show the benefits of the LinELSD, a versatile liquid chromatograph was built by combining a high temperature gel permeation chromatograph (HT-GPC), a fast cooling/heating oven of a gas chromatograph (GC), and the LinELSD. Apart from the main GPC functionality to measure the molecular weight distribution (MWD) of polymers, the injected samples can also be eluted as a function of polymer type by applying a temperature rising elution fractionation (TREF) program on the column placed in the GC oven. The hybrid GPC/TREF/LinELSD instrument removes the limitations of the commercial GPC and TREF systems manufactured with differential refractive index (DRI) or infrared (IR) detectors, which require a sensible difference between the refractive indices of polymer and solvent, or the absence of CH2 and CH3 groups in the solvent. Thus, the new instrument qualifies to characterize the chemical structure of recycled polymers, demanding more flexible analytical conditions than those previously developed for the virgin resin analysis. Moreover, the hybrid instrument allows to investigate polyolefin solutions in xylene and toluene, which are the preferred solvents for the selective extraction of high-performance polymers from mixed plastic waste, thus qualifying as a unique analytical solution to assess the emergent solvent-based purification industrial processes.
Distributed quantum computing with photons and atomic memories
Creators: name: Oh, Eun
name: Lai, Xuanying
name: Wen, Jianming
name: Du, Shengwang
Publisher: name: arXiv
Year: 2022
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: The promise of universal quantum computing requires scalable single- and inter-qubit control interactions. Currently, three of the leading candidate platforms for quantum computing are based on superconducting circuits, trapped ions, and neutral atom arrays. However, these systems have strong interaction with environmental and control noises that introduce decoherence of qubit states and gate operations. Alternatively, photons are well decoupled from the environment, and have advantages of speed and timing for distributed quantum computing. Photonic systems have already demonstrated capability for solving specific intractable problems like Boson sampling, but face challenges for practically scalable universal quantum computing solutions because it is extremely difficult for a single photon to "talk" to another deterministically. Here, we propose a universal distributed quantum computing scheme based on photons and atomic-ensemble-based quantum memories. Taking the established photonic advantages, we mediate two-qubit nonlinear interaction by converting photonic qubits into quantum memory states and employing Rydberg blockade for controlled gate operation. We further demonstrate spatial and temporal scalability of this scheme. Our results show photon-atom network hybrid approach can be an alternative solution to universal quantum computing.
description: 6 pages, 5 figures
Structural and morphological characterization of the crystallites from semicrystalline regions of poly (9,9′-dihexylfluorene)
Creators: name: Ferreira, André
name: Turchetti, Denis
name: Santana, Alisson
name: Akcelrud, Leni
name: Mascarenhas, Yvonne
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: The aim of this research was to analyze the crystallites of poly(9,9’-dihexylfluorene) (PHF). The pristine polymer was synthesized through the Suzuki cross-coupling polycondensation and the reprecipitation method. Through XRD measurements it was possible to determine the semicrystalline diffraction pattern of the polymer which after the structural adjustment by Le Bail method showed orthorhombic unit cells and crystallites with average sizes of 43.86 Å. Scanning electron microscopy (SEM), revealed spherical nanoparticles morphology with average diameters equal to 69.20 nm. The possible relationship between the fluorescent properties and the parallel alignment of the chains in the crystallites was determined through the absorption spectra in UV-Vis and photoluminescence.
Controllable dimensionality conversion between 1D and 2D CrCl3 magnetic nanostructures
Creators: name: Lu, Shuangzan
name: Guo, Deping
name: Cheng, Zhengbo
name: Guo, Yanping
name: Wang, Cong
name: Deng, Jinghao
name: Bai, Yusong
name: Tian, Cheng
name: Zhou, Linwei
name: Shi, Youguo
name: He, Jun
name: Ji, Wei
name: Zhang, Chendong
Publisher: name: arXiv
Year: 2022
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: The fabrication of one-dimensional (1D) magnetic systems on solid surfaces, although of high fundamental interest, has yet to be achieved for a crossover between two-dimensional (2D) magnetic layers and their associated 1D spin chain systems. In this study, we report the fabrication of 1D single-unit-cell-width CrCl3 atomic wires and their stacked few-wire arrays on the surface of a van der Waals (vdW) superconductor NbSe2. Scanning tunneling microscopy/spectroscopy and first-principles calculations jointly revealed that the single wire shows an antiferromagnetic large-bandgap semiconducting state in an unexplored structure different from the well-known 2D CrCl3 phase. Competition among the total energies and nanostructure-substrate interfacial interactions of these two phases result in the appearance of the 1D phase. This phase was transformable to the 2D phase either prior to or after the growth for in situ or ex situ manipulations, in which the electronic interactions at the vdW interface play a nontrivial role that could regulate the dimensionality conversion and structural transformation between the 1D-2D CrCl3 phases.
description: 4 figures
A novel functionalized composite coating for controlling bio-corrosion in wastewater concrete pipes
Creators: name: Roghanian, Negar
Publisher: name: University of British Columbia
Year: 2018

description: Bio-corrosion in sewage pipes is mainly caused by the diffusion of aggressive solutions and in-situ production of sulfuric acid by sulphur-oxidizing microorganisms which affect the physicochemical properties of concrete pipes. In this study an accelerated pilot-scale experimental setup is designed and built to replicate conditions in sewage transport systems as well as the bacterial induced corrosion processes in pipes. The reliability of the accelerated set-up is evaluated by conducting different tests on corroded samples over a 6 months period. In addition to the parameters such as weight loss and pH measurements that have been investigated by previous authors, variations in corrosion depth, flexural strength and absorption were also studied. Prevention of concrete bio-corrosion usually requires modification of concrete mix or application of antimicrobial coatings on the inner surface of the pipe. The composition of the coating is a key factor in controlling resistance to bio-corrosion which is dependent on the neutralization capacity of the material or its ability to prevent the growth of bacteria. The most common method for controlling the growth of bacteria is using bioactive chemicals (biocides) which are essentially toxic compounds. Undesired leaching of biocides to the surrounding environment as well as their short bio-resistance lifetime have increased the need for more efficient, environmental friendly and long-lasting alternatives. In this study, multiphase composite coatings are developed and tested. Controled-release mechanism was implemented inside the coating by mixing the binder matrix with functionalized sodium bentonite clay impregnated with zinc oxide and solidifying the antibacterial agent in 3D framework of coating material. Tensile strength, chemical resistance, leaching stability, microstructure and resistance to bio-corrosion in the accelerated chamber were investigated. Results show that the developed antibacterial coating can create a corrosion-resistant and effective physical/chemical barrier on concrete wastewater pipes and protects the concrete from bio-acid. Moreover, coatings successfully immobilized antibacterial agents inside the matrix and increased bio-resistant lifespan and durability of the repair material. This would likely lead to an increase in the service life of aged/corroded concrete pipelines.
A study of NIR atmospheric properties at Paranal Observatory
Creators: name: Lombardi, G.
name: Mason, E.
name: Lidman, C.
name: Jaunsen, A. O.
name: Smette, A.
Publisher: name: arXiv
Year: 2011
Subjects: subject: Instrumentation and Methods for Astrophysics (astro-ph.IM)
subject: FOS: Physical sciences

description: In order to maximize the scientific return of the telescopes located at the Paranal Observatory, we analyse the properties of the atmosphere above Paranal in the near-infrared (NIR). We estimate atmospheric extinction in the spectral range 1.10-2.30 um (J, Js, H, and Ks) using standard stars that were observed during photometric and clear nights with ISAAC on the Very Large Telescope UT1 between 2000 and 2004. We have built a database consisting of hundreds of observations, which allows us to examine how extinction varies with airmass and the column density of water vapour. In addition, we use theoretical models of the atmosphere to estimate Rayleigh scattering and molecular absorption in order to quantify their fractional contribution to the total extinction in each filter. Finally, we have observed 8 bright red standard stars to evaluate filter color terms. We find that extinction coefficients are < 0.1 mag/airmass in all the considered bands. The extinction coefficient in the J-band strongly depends on the column density of water vapour. Molecular absorption dominates the extinction in J, H and Ks, while Rayleigh scattering contributes most to the extinction in Js. We have found negligible color terms for J, H and Ks and a non-negligible color term for Js.
description: Accepted for publication in A&A. 8 pages, 7 figures
Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations
Creators: name: Sk, Md Fulbabu
name: Jonniya, Nisha Amarnath
name: Kar, Parimal
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Physiology
subject: Pharmacology
subject: Biotechnology
subject: 59999 Environmental Sciences not elsewhere classified
subject: FOS: Earth and related environmental sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: Cancer
subject: Computational Biology

description: Non-B strains cause nearly 90% of the worldwide human immunodeficiency virus (HIV) infections. At the same time, the protease inhibitors (PIs) were designed for subtype B. Therefore, the use of PIs in the non-B subtype context requires further investigation. Herein, we have investigated the effectiveness of currently used four PIs, namely atazanavir, darunavir, lopinavir, and tipranavir against subtype CRF01_AE (PRCRF) by employing the MD/MMPBSA (molecular dynamics/molecular mechanics Poisson-Boltzmann surface area) scheme. Our investigation reveals that tipranavir is the most potent inhibitor against PRCRF while the other three PIs display a similar binding affinity. The energetic penalty arises due to the desolvation of polar groups always disfavor the association between PRCRF and PI, and this contribution is the least in the case of tipranavir/PRCRF compared to the other three PI-PRCRF complexes resulting in a better binding affinity for tipranavir. Further, it is revealed that the primary interaction controlling the binding of inhibitors with PRCRF is the van der Waals forces. The dynamic cross-correlation map and principal component analysis show that the anti-correlated motion at the flap region of PRCRF is diminished after the ligand binding. Further, our studies indicate that D25' forms a stable H-bond with darunavir, lopinavir, and tipranavir, while D25 forms a stable H-bond with atazanavir. The per-residue based decomposition of free energy reveals the actual residual origin of the binding free energy and identify the hotspot residues. Overall, the data presented in this study can guide the computer-aided rational design of more potent drugs targetting HIV-1 PRCRF. Communicated by Ramaswamy H. Sarma
Stochastic models of population extinction
Creators: name: Ovaskainen, Otso
name: Meerson, Baruch
Publisher: name: arXiv
Year: 2010
Subjects: subject: Populations and Evolution (q-bio.PE)
subject: FOS: Biological sciences

description: Theoretical ecologists have long sought to understand how the persistence of populations depends on biotic and abiotic factors. Classical work showed that demographic stochasticity causes the mean time to extinction to increase exponentially with population size, whereas variation in environmental conditions can lead to a power law scaling. Recent work has focused especially on the influence of the autocorrelation structure ("color") of environmental noise. In theoretical physics, there is a burst of research activity in analyzing large fluctuations in stochastic population dynamics. This research provides powerful tools for determining extinction times and characterizing the pathway to extinction. It yields, therefore, sharp insights into extinction processes and has great potential for further applications in theoretical biology.
description: A popular review, to appear in "Trends in Ecology & Evolution", 42 pages, 5 figures
Design, synthesis, molecular modeling and neuroprotective effects of a new framework of cholinesterase inhibitors for Alzheimer’s disease
Creators: name: Zanon, Vanessa S.
name: Lima, Josélia A.
name: Amaral, Rackele F.
name: Lima, Flavia R. S.
name: Kitagawa, Daniel A. S.
name: França, Tanos C. C.
name: Vargas, Maria D.
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Biochemistry
subject: Neuroscience
subject: Pharmacology
subject: Biotechnology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences

description: In search of a novel class of compounds against Alzheimer’s disease (AD), a new series of 7-chloro-aminoquinoline derivatives containing methylene spacers of different sizes between the 7-chloro-4-aminoquinoline nucleus and imino methyl substituted phenolic rings, and also their reduced analogues, were designed, synthesized and evaluated as neuroprotective agents for AD in vitro. In spite of the multifaceted feature of AD, cholinesterases continue to be powerful and substantial targets, as their inhibition increases both the level and duration of the acetylcholine neurotransmitter action. The compounds presented inhibitory activity in the micromolar range against acetylcholinesterase (AChE) (imines and amines) and butyrylcholineterase (BChE) (amines). The SAR study revealed that elongation of the imine side chain improved AChE activity, whereas the reduction of these compounds to amines was crucial for higher activity and indispensable for BChE inhibition. The most promising selective inhibitors were not cytotoxic and did not stimulate pro-inflammatory activity in glial cells. Kinetic and molecular modeling studies indicated that they also show mixed-type inhibition for both enzymes, behaving as dual-site inhibitors, which can interact with both the peripheral anionic site and the catalytic anionic site of AChE. They could therefore restore cholinergic transmission and also may inhibit the aggregation of Aβ promoted by AChE. Additionally, one compound showed promising anti-inflammatory activity by reducing the microglial release of NO• at a concentration that is equivalent to the IC50 against BChE (30.32 ± 0.18 µM) and 15-fold greater than the IC50 against AChE (1.97 ± 0.20 µM). Communicated by Ramaswamy H. Sarma
Spectral dependence of purely-Kerr driven filamentation in air and argon
Creators: name: Ettoumi, W.
name: Béjot, P.
name: Petit, Y.
name: Loriot, V.
name: Hertz, E.
name: Faucher, O.
name: Lavorel, B.
name: Kasparian, J.
name: Wolf, J. -P.
Publisher: name: arXiv
Year: 2010
Subjects: subject: Optics (physics.optics)
subject: FOS: Physical sciences

description: Based on numerical simulations, we show that higher-order nonlinear indices (up to $n_8$ and $n_{10}$, respectively) of air and argon have a dominant contribution to both focusing and defocusing in the self-guiding of ultrashort laser pulses over most of the spectrum. Plasma generation and filamentation are therefore decoupled. As a consequence, ultraviolet wavelength may not be the optimal wavelengths for applications requiring to maximize ionization.
description: 14 pages, 4 figures (14 panels)
Targeting SARS-CoV-2 spike protein of COVID-19 with naturally occurring phytochemicals: an in silico study for drug development
Creators: name: Pandey, Preeti
name: Rane, Jitendra Subhash
name: Chatterjee, Aroni
name: Kumar, Abhijeet
name: Khan, Rajni
name: Prakash, Amresh
name: Ray, Shashikant
Publisher: name: Taylor & Francis
Year: 2020
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Evolutionary Biology
subject: FOS: Biological sciences
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: Immunology
subject: FOS: Clinical medicine
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: 60506 Virology

description: Spike glycoprotein, a class I fusion protein harboring the surface of SARS-CoV-2 (SARS-CoV-2S), plays a seminal role in the viral infection starting from recognition of the host cell surface receptor, attachment to the fusion of the viral envelope with the host cells. Spike glycoprotein engages host Angiotensin-converting enzyme 2 (ACE2) receptors for entry into host cells, where the receptor recognition and attachment of spike glycoprotein to the ACE2 receptors is a prerequisite step and key determinant of the host cell and tissue tropism. Binding of spike glycoprotein to the ACE2 receptor triggers a cascade of structural transitions, including transition from a metastable pre-fusion to a post-fusion form, thereby allowing membrane fusion and internalization of the virus. From ancient times people have relied on naturally occurring substances like phytochemicals to fight against diseases and infection. Among these phytochemicals, flavonoids and non-flavonoids have been the active sources of different anti-microbial agents. We performed molecular docking studies using 10 potential naturally occurring compounds (flavonoids/non-flavonoids) against the SARS-CoV-2 spike protein and compared their affinity with an FDA approved repurposed drug hydroxychloroquine (HCQ). Further, our molecular dynamics (MD) simulation and energy landscape studies with fisetin, quercetin, and kamferol revealed that these molecules bind with the hACE2-S complex with low binding free energy. The study provided an indication that these molecules might have the potential to perturb the binding of hACE2-S complex. In addition, ADME analysis also suggested that these molecules consist of drug-likeness property, which may be further explored as anti-SARS-CoV-2 agents. Communicated by Ramaswamy H. Sarma
Hydrophobic and ionic-interactions in bulk and confined water with implications for collapse and folding of proteins
Creators: name: Vaitheeswaran, S.
name: Chen, Jie
name: Thirumalai, D.
Publisher: name: arXiv
Year: 2011
Subjects: subject: Soft Condensed Matter (cond-mat.soft)
subject: Biological Physics (physics.bio-ph)
subject: Chemical Physics (physics.chem-ph)
subject: Biomolecules (q-bio.BM)
subject: FOS: Physical sciences
subject: FOS: Biological sciences

description: Water and water-mediated interactions determine thermodynamic and kinetics of protein folding, protein aggregation and self-assembly in confined spaces. To obtain insights into the role of water in the context of folding problems, we describe computer simulations of a few related model systems. The dynamics of collapse of eicosane shows that upon expulsion of water the linear hydrocarbon chain adopts an ordered helical hairpin structure with 1.5 turns. The structure of dimer of eicosane molecules has two well ordered helical hairpins that are stacked perpendicular to each other. As a prelude to studying folding in confined spaces we used simulations to understand changes in hydrophobic and ionic interactions in nano droplets. Solvation of hydrophobic and charged species change drastically in nano water droplets. Hydrophobic species are localized at the boundary. The tendency of ions to be at the boundary where water density is low increases as the charge density decreases. Interaction between hydrophobic, polar, and charged residue are also profoundly altered in confined spaces. Using the results of computer simulations and accounting for loss of chain entropy upon confinement we argue and then demonstrate, using simulations in explicit water, that ordered states of generic amphiphilic peptide sequences should be stabilized in cylindrical nanopores.
Computational coupled large-deformation periporomechanics for dynamic failure and fracturing in variably saturated porous media
Creators: name: Menon, Shashank
name: Song, Xiaoyu
Publisher: name: arXiv
Year: 2022
Subjects: subject: Numerical Analysis (math.NA)
subject: FOS: Mathematics

description: The large-deformation mechanics and multiphysics of continuous or fracturing partially saturated porous media under static and dynamic loads are significant in engineering and science. This article is devoted to a computational coupled large-deformation periporomechanics paradigm assuming passive air pressure for modeling dynamic failure and fracturing in variably saturated porous media. The coupled governing equations for bulk and fracture material points are formulated in the current/deformed configuration through the updated Lagrangian-Eulerian framework. It is hypothesized that the horizon of a mixed material point remains spherical, and its neighbor points are determined in the current configuration. As a significant contribution, the mixed interface/phreatic material points near the phreatic line are explicitly considered for modeling the transition from partial to full saturation (vice versa) through the mixed peridynamic state concept. We have formulated the coupled constitutive correspondence principle and stabilization scheme in the updated Lagrangian-Eulerian framework for bulk and interface points. We numerically implement the coupled large deformation periporomechanics through a fully implicit fractional-step algorithm in time and a hybrid updated Lagrangian-Eulerian meshfree method in space. Numerical examples are presented to validate the implemented stabilized computational coupled large deformation periporomechanics and demonstrate its efficacy and robustness in modeling dynamic failure and fracturing in variably saturated porous media.
Synthesis and characterization of organosoluble thermally stable polyamides containing spacer methylene linkage and bulky tetraphenylfuran moiety
Creators: name: Patil, Yuvraj
name: Mahindrakar, Jagdish
name: Ankushrao, Sanjay
name: Dhokale, Ramdas
name: Ubale, Vijay
name: Ghanwat, Anil
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: 29999 Physical Sciences not elsewhere classified
subject: FOS: Physical sciences
subject: Medicine
subject: Neuroscience
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences

description: Thermally stable and organo-soluble polyamides synthesized by polycondensation reaction of diacid monomer, 2, 5-bis (4-carboxymethylene phenyl) 3, 4-diphenyl furan (BCMPDF) with various commercially available aromatic diamines such as 4,4′-Oxydianiline, 4,4′-methylenedianiline, 4,4'-sulphonyldianiline, 4,4'-Diaminobenzophenone and 4,4'-(hexafluoroisopropylidene)dianiline by using Yamazaki’s direct phosphorylation method. A 2, 5-bis (4-carboxymethylene phenyl) 3, 4-diphenyl furan (BCMPDF) as a new compound containing methylene linkage and bulky moiety of tetraphenylfuran was successfully prepared by a four step reaction. The resulted polymers show excellent thermal stability, good solubility in aprotic polar solvent and inherent viscosities between 0.50 and 0.58 dl/g. Wide angle X-ray diffraction of all these PAs show amorphous nature. Polyamides showed glass-transition temperatures in the range of 169–213 °C indicate that polymers are easily processable. Thermogravimetric analysis of the polyamides indicated a 10% weight loss (T10) in the temperature range of 449–510 °C and char yields at 900 °C under nitrogen atmosphere in the range of 49–58% depending on the diamine monomer used for the synthesis polyamides. The structure -property correlation among these polyamides were discussed. The limiting oxygen indexes of all polyamides are more than 37.1, thus such type polymers of can act as flame retardant materials. These polyamides will be useful for high performance applications.
Is the Observable Universe Consistent with the Cosmological Principle?
Creators: name: Aluri, Pavan Kumar
name: Cea, Paolo
name: Chingangbam, Pravabati
name: Chu, Ming-Chung
name: Clowes, Roger G.
name: Hutsemékers, Damien
name: Kochappan, Joby P.
name: Lopez, Alexia M.
name: Liu, Lang
name: Martens, Niels C. M.
name: Martins, C. J. A. P.
name: Migkas, Konstantinos
name: Colgáin, Eoin Ó
name: Pranav, Pratyush
name: Shamir, Lior
name: Singal, Ashok K.
name: Sheikh-Jabbari, M. M.
name: Wagner, Jenny
name: Wang, Shao-Jiang
name: Wiltshire, David L.
name: Yeung, Shek
name: Yin, Lu
name: Zhao, Wen
Publisher: name: arXiv
Year: 2022
Subjects: subject: Cosmology and Nongalactic Astrophysics (astro-ph.CO)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Theory (hep-th)
subject: History and Philosophy of Physics (physics.hist-ph)
subject: FOS: Physical sciences

description: The Cosmological Principle (CP) -- the notion that the Universe is spatially isotropic and homogeneous on large scales -- underlies a century of progress in cosmology. It is conventionally formulated through the Friedmann-Lemaître-Robertson-Walker (FLRW) cosmologies as the spacetime metric, and culminates in the successful and highly predictive $Λ$-Cold-Dark-Matter ($Λ$CDM) model. Yet, tensions have emerged within the $Λ$CDM model, most notably a statistically significant discrepancy in the value of the Hubble constant, $H_0$. Since the notion of cosmic expansion determined by a single parameter is intimately tied to the CP, implications of the $H_0$ tension may extend beyond $Λ$CDM to the CP itself. This review surveys current observational hints for deviations from the expectations of the CP, highlighting synergies and disagreements that warrant further study. Setting aside the debate about individual large structures, potential deviations from the CP include variations of cosmological parameters on the sky, discrepancies in the cosmic dipoles, and mysterious alignments in quasar polarizations and galaxy spins. While it is possible that a host of observational systematics are impacting results, it is equally plausible that precision cosmology may have outgrown the FLRW paradigm, an extremely pragmatic but non-fundamental symmetry assumption.
description: extended contents and references, 73 pages (excluding references), 30 figures, version accepted for publication in Class. Quant. Grav. "Focus issue on the Hubble constant tension"
To have or to do? Two essays on material and experiential purchases
Creators: name: Shim, Yoonji
Publisher: name: University of British Columbia
Year: 2018

description: Consumer researchers have documented that experiential purchases (i.e., those made with the primary intention of acquiring an experience) ultimately make consumers happier than do material purchases (i.e., those made with the primary intention of acquiring a tangible good or material possession; Van Boven and Gilovich 2003). Much of this research has focused on identifying the systematic differences between experiential and material purchases to understand why people drive greater benefits from acquiring an experience over a material possession (Caprariello and Reis 2013; Carter and Gilovich 2010; 2012; Van Boven and Gilovich 2003). However, less is known about when consumers tend to shift preferences toward experiential as opposed to material purchases, and how consumers make choices when choosing among options that are viewed as being more experiential versus material in nature. This dissertation is aimed at understanding situations in which consumers are particularly motivated to seek out experiential rather than material purchases and identifying a key factor that influences consumer choices between experiential and material purchases. Essay 1 investigates how thinking about one’s own death (i.e., mortality salience) influences consumer preferences for experiential versus material consumption. Specifically, I demonstrate that reminders of one’s own mortality lead consumers to seek to imbue their lives with a sense of meaning and to engage in more experiential than material consumption to fulfill their activated desire for meaning in response to mortality salience. In essay 2, I demonstrate that experiential (vs. material) consumption has the unique consequence of making consumers more attuned to the potential future affective consequences of their choice and more likely select options that are congruent with their ideal affective states (i.e., the qualitative type of positive affect that they would ideally like to feel, such as excitement or peacefulness). This tendency is enhanced when consumers are particularly motivated to regulate their affective states in ways that are consistent with ideal affect. Further, I show that consumers are more satisfied with their purchases over time when their choices are made in accordance with their ideal affect when the choice domain is experiential (vs. material).
The Moscow-Ankara Energy Axis and the Future of EU-Turkey Relations
Creators: name: Mikhelidze, Nona
name: Sartori, Nicoló
name: Tanrisever, Oktay F.
name: Tsakiris, Theodoros
Publisher: name: Zenodo
Year: 2017
Subjects: European Union; Turkey; EU-Turkey Relations; Energy Policy; Russia-Turkey; Energy Axis; Turkey EU Russia Triangle; Transactional Cooperation; Strategic Energy Relationship

description: FEUTURE Online Paper No. 5

The Turkey-Russia-EU energy triangle is a relationship of interdependence and strategic compromise. However, Russian support for secessionism and erosion of state autonomy in the Caucasus and Eurasia has proven difficult to reconcile for western European states despite their energy dependence. Yet, Turkey has enjoyed an enhanced bilateral relationship with Russia, augmenting its position and relevance in a strategic energy relationship with the EU. The relationship between Ankara and Moscow is principally based on energy security and domestic business interests, and has largely remained stable in times of regional turmoil. This paper analyses the dynamics of Ankara-Moscow cooperation in order to understand which of the three scenarios in EU-Turkey relations - conflict, cooperation or convergence - could be expected to develop bearing in mind that the partnership between Turkey and Russia has become unpredictable. The intimacy of Turkish-Russia energy relations and EU-Russian regional antagonism makes transactional cooperation on energy demand the most likely of future scenarios. A scenario in which both Brussels and Ankara will try to coordinate their relations with Russia through a positive agenda, in order to exploit the interdependence emerging within the “triangle”.
description: This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement No 692976. This publication reflects the views only of the authors, and the Commission cannot be held responsible for any use which may be made of the information contained therein.
Bootstrap Latent Representations for Multi-modal Recommendation
Creators: name: Zhou, Xin
name: Zhou, Hongyu
name: Liu, Yong
name: Zeng, Zhiwei
name: Miao, Chunyan
name: Wang, Pengwei
name: You, Yuan
name: Jiang, Feijun
Publisher: name: arXiv
Year: 2022
Subjects: subject: Information Retrieval (cs.IR)
subject: FOS: Computer and information sciences

description: This paper studies the multi-modal recommendation problem, where the item multi-modality information (e.g., images and textual descriptions) is exploited to improve the recommendation accuracy. Besides the user-item interaction graph, existing state-of-the-art methods usually use auxiliary graphs (e.g., user-user or item-item relation graph) to augment the learned representations of users and/or items. These representations are often propagated and aggregated on auxiliary graphs using graph convolutional networks, which can be prohibitively expensive in computation and memory, especially for large graphs. Moreover, existing multi-modal recommendation methods usually leverage randomly sampled negative examples in Bayesian Personalized Ranking (BPR) loss to guide the learning of user/item representations, which increases the computational cost on large graphs and may also bring noisy supervision signals into the training process. To tackle the above issues, we propose a novel self-supervised multi-modal recommendation model, dubbed BM3, which requires neither augmentations from auxiliary graphs nor negative samples. Specifically, BM3 first bootstraps latent contrastive views from the representations of users and items with a simple dropout augmentation. It then jointly optimizes three multi-modal objectives to learn the representations of users and items by reconstructing the user-item interaction graph and aligning modality features under both inter- and intra-modality perspectives. BM3 alleviates both the need for contrasting with negative examples and the complex graph augmentation from an additional target network for contrastive view generation. We show BM3 outperforms prior recommendation models on three datasets with number of nodes ranging from 20K to 200K, while achieving a 2-9X reduction in training time. Our code is available at https://github.com/enoche/BM3.
description: Accepted by Proceedings of the ACM Web Conference 2023 (WWW'23)
A novel and robust method for counting components within bio-molecular complexes using fluorescence microscopy and statistical modelling.
Creators: name: Mersmann, Sophia F
name: Johns, Emma
name: Yong, Tracer
name: McEwan, Will A
name: James, Leo C
name: Cohen, Edward AK
name: Grove, Joe
Publisher: name: Apollo - University of Cambridge Repository
Year: 2022
Subjects: Article
/631/114/1564
/631/326/596
/631/1647/245/2225
/631/1647/245/2160
article

description: Cellular biology occurs through myriad interactions between diverse molecular components, many of which assemble in to specific complexes. Various techniques can provide a qualitative survey of which components are found in a given complex. However, quantitative analysis of the absolute number of molecules within a complex (known as stoichiometry) remains challenging. Here we provide a novel method that combines fluorescence microscopy and statistical modelling to derive accurate molecular counts. We have devised a system in which batches of a given biomolecule are differentially labelled with spectrally distinct fluorescent dyes (label A or B), and mixed such that B-labelled molecules are vastly outnumbered by those with label A. Complexes, containing this component, are then simply scored as either being positive or negative for label B. The frequency of positive complexes is directly related to the stoichiometry of interaction and molecular counts can be inferred by statistical modelling. We demonstrate this method using complexes of Adenovirus particles and monoclonal antibodies, achieving counts that are in excellent agreement with previous estimates. Beyond virology, this approach is readily transferable to other experimental systems and, therefore, provides a powerful tool for quantitative molecular biology.
Analysing the influence of power take-off adaptability on the power extraction of dense wave energy converter arrays
Creators: name: Bechlenberg, Alva
name: Wei, Yanji
name: Jayawardhana, Bayu
name: Vakis, Antonis I.
Publisher: name: arXiv
Year: 2022
Subjects: subject: Applied Physics (physics.app-ph)
subject: Popular Physics (physics.pop-ph)
subject: FOS: Physical sciences

description: The aim of this work is to assess the influence of different degrees of adaptability of the power take-off (PTO) system on the power absorption of dense wave energy converter (WEC) arrays. The adaptability is included in simulations through a transmission ratio that scales the force actuating the PTO relative to the force generated by the motion of a floater. A numerical model is used in which hydrodynamic interactions between floaters and nonlinearities in the PTO are considered. The lower computational cost of this numerical model makes it possible to study the power extraction of a dense WEC array in irregular waves to easily create power matrices and other performance metrics. The methodology is applied to the case study of the Ocean Grazer WEC to showcase the potential performance improvements achieved through the inclusion of a transmission ratio. The analysis shows that including a high degree of adaptability and choosing WEC array configurations and PTO designs specific to potential deployment locations early in the design process can lead to an increase in extracted power.
description: this version is the published article; the results with adaptability per time window are updated, thus, also the following results based on those values
title: Produktivität in alternden Gesellschaften
Creators: name: :None
Publisher: name: Wissenschaftliche Verlagsgesellschaft mbH Stuttgart
Year: 2009
Subjects: subject: Bevölkerungsentwicklung
subject: Produktivität
subject: Alternde Bevölkerung
subject: 300

description: Produktivität in alternden Gesellschaften enthält Beiträge aus ökonomischer Perspektive, untersucht aber auch nicht-monetäre Aspekte von Produktivität. Der Band behandelt ferner die Auswirkungen des demographischen Wandels auf die Leistungsfähigkeit der Wirtschaft mit Blick auf die Globalisierung. Um die Produktivität und damit auch den Lebensstandard unter den Bedingungen des demographischen Wandels zu erhalten und weiter zu steigern, werden notwendige Maßnahmen entwickelt. Diese beziehen sich auf den pfleglichen Umgang und die systematische Weiterentwicklung des vorhandenen Humanvermögens, also des Erfahrungsschatzes älterer Arbeitnehmer. Im Mittelpunkt des Interesses steht die Situation in Deutschland, aber auch Erfahrungen aus anderen Ländern werden einbezogen.
description: Nova Acta Leopoldina: NAL ; Abhandlungen der Deutschen Akademie der Naturforscher Leopoldina, vol. 102, Nummer 366
Exploring the role of soil types on defense and fitness traits of silverleaf nightshade (Solanum elaeagnifolium), a worldwide invasive species through a field survey in the native range
Creators: name: Kasper, Stephanie
name: Chavana, Jesus
name: Sasidharan, Lekshmi
name: Racelis, Alexis
name: Kariyat, Rupesh
Publisher: name: Taylor & Francis
Year: 2021
Subjects: subject: Microbiology
subject: FOS: Biological sciences
subject: Ecology
subject: Plant Biology

description: Silverleaf nightshade (Solanum elaeagnifolium) is a highly successful invasive weed that has caused agricultural losses both in its home and invaded ranges. Surveying 50 sub-populations over 36,000 km2 in its native range in South Texas, we investigated the interactions among soil type, population size, plant height, herbivory, and plant defenses in its home range with the expectation that populations growing in the plant’s preferred sandier soils would host larger colonies of healthier and better defended plants. At each sampling location, on randomly selected plants, we measured height, insect herbivore damage, and presence, and density of internode spines. Soil type was determined using the NRCS Web Soil Survey and primarily grouped into sand, clay, or urban. Our results show a tradeoff between growth and defense with larger colonies and taller plants in clay soils, but smaller colonies of shorter, spinier plants in sandy soils. We also observed decreased herbivory in urban soils, further confirming the plant’s ability to survive and even be strengthened by highly disturbed conditions. This study is a starting point for a better understanding of silverleaf nightshade’s ecology in its home range and complicates the assumption that it thrives best in sandy soils.
Secondary graviton spectra and waterfall-like fields
Creators: name: Giovannini, Massimo
Publisher: name: arXiv
Year: 2010
Subjects: subject: Cosmology and Nongalactic Astrophysics (astro-ph.CO)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Theory (hep-th)
subject: FOS: Physical sciences

description: The secondary spectra of the gravitons induced by a waterfall-like field are computed and the general bounds on the spectral energy density of the tensor modes of the geometry are translated into explicit constraints on the amplitude and slope of the waterfall spectrum. The obtained results are compared with the primary gravitational wave spectra of the concordance model and of its neighboring extensions as well as with the direct Ligo/Virgo bounds on stochastic backgrounds of relic gravitons. Space-borne interferometers (such as Lisa, Bbo, Decigo) seem to be less relevant but their potential implications are briefly outlined.
description: 21 pages, 5 figures