cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Additional file 1 of Untargeted metabolomic analysis of ischemic injury in human umbilical vein endothelial cells reveals the involvement of arginine metabolism
Creators: name: Wu, Ruihao
name: Zhong, Jiayin
name: Song, Lei
name: Zhang, Min
name: Chen, Lulu
name: Zhang, Li
name: Qiu, Zhaohui
Publisher: name: figshare
Year: 2023
Subjects: subject: Biochemistry
subject: Medicine
subject: Cell Biology
subject: Molecular Biology
subject: Physiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: Cancer
subject: Computational Biology

description: Additional file 1: Table S1. Primer sequences used for RT-PCR; Figure S1. (A) TIC (pos). (B) TIC (neg), TIC: total ion flow chromatogram; pos: positive; neg: negative.
Phase-field-crystal model for fcc ordering
Creators: name: Wu, Kuo-An
name: Adland, Ari
name: Karma, Alain
Publisher: name: arXiv
Year: 2010
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are chosen to form triads so as to produce a simple free- energy landscape with coexistence of crystal and liquid phases. The feasibility of the approach is demonstrated with numerical examples of polycrystalline and (111) twin growth. We use a two-mode amplitude expansion to characterize analytically the free-energy landscape of the model, identifying parameter ranges where fcc is stable or metastable with respect to bcc. In addition, we derive analytical expressions for the elastic constants for both fcc and bcc. Those expressions show that a non-vanishing amplitude of [200] density waves is essential to obtain mechanically stable fcc crystals with a non-vanishing tetragonal shear modulus (C11 - C12)/2. We determine the model parameters for specific materials by fitting the peak liquid structure factor properties and solid density wave amplitudes following the approach developed for bcc [K.-A. Wu and A. Karma, Phys. Rev. B 76, 184107 (2007)]. This procedure yields reasonable predictions of elastic constants for both bcc Fe and fcc Ni using input parameters from molecular dynamics simulations. The application of the model to two-dimensional square lattices is also briefly examined.
description: 14 figures
An investigation of the heuristics used by selected grade eleven academic algebra students in the solution of mathematical problems
Creators: name: Dinsmore, Laurie Annette
Publisher: name: University of British Columbia
Year: 2011

description: This normative survey investigated the question, "What general heuristics are used by selected grade eleven academic algebra students in the solution of mathematical problems?" The investigator was interested in determining if students who had either A or B mathematics eleven grades used any heuristics. Forty-two students, who were enrolled in nine schools, were interviewed. Each student was given two mathematical problems to solve. These problems could be solved using two of nine general heuristics namely, cases, deduction, inverse deduction, invariation, analogy, symmetry, preservation of rules, variation, and extension. The researcher requested the students to think aloud. The student was encouraged to attempt the problems any way he chose. They were asked to be more concerned with revealing as much of their thought processes as possible, as with the accuracy of their solution. All the interviews were taped. The investigator found evidence that eight of the nine heuristics were used. The heuristics were cases, deduction, inverse deduction, invariation, analogy, preservation of rules, variation, and extension. Thirty-eight of the forty-two students interviewed showed evidence of using one or more of the heuristics. Eighteen of the students used cases, seven used deduction, three used invariation, two used inverse deduction, seven used analogy, two used preservation of rules, three used variation, and seven used extension. The investigator also found evidence that a heuristic which was not mentioned previously was used by eleven of the students. For the purpose of this investigation the heuristic was called "successive variation." When the heuristic of successive variation is used a possible resolution to the given problem is chosen at random. If the answer is not correct, the student determines what changes must be made. Then the possible solution is varied successively until the correct answer is found. The students’ command of the heuristics was not developed and therefore they could not use these techniques efficiently and effectively to solve the problems they were given.
Robustness of "cut and splice" genetic algorithms in the structural optimization of atomic clusters
Creators: name: Froltsov, Vladimir A.
name: Reuter, Karsten
Publisher: name: arXiv
Year: 2009
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: FOS: Physical sciences

description: We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of "cut and splice" genetic algorithms (GAs) on the employed population size. We generally find that admixing twinning mutation moves leads to an improved robustness of the algorithm efficiency with respect to this a priori unknown technical parameter. The resulting very stable performance of the corresponding mutation+mating GA implementation over a wide range of population sizes is an important feature when addressing unknown systems with computationally involved first-principles based GA sampling.
description: 5 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html
Synthesis of benzylidene-benzofuranone derivatives as probes for detection of amyloid fibrils in cells
Creators: name: Tavakoli, Mohsen
name: Ghadami, Seyyed Abolghasem
name: Adibi, Hadi
name: Gulcan, Hayrettin Ozan
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Medicine
subject: Neuroscience
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Information Systems not elsewhere classified
subject: Cancer

description: Aggregated protein is the common cause of a wide variety of neurodegenerative diseases, such as Alzheimer’s disease (AD), Parkinson’s disease, etc. It is proven that protein aggregation like amyloid β (Aβ) is one of the critical factors causing AD and, its diagnosis in the early stages of the disease is important for the treatment or prevention of AD. To have a better understanding of protein aggregation and its pathologies, there is a huge need to design and develop new and more trustworthy probe molecules for in vitro amyloid quantification and in vivo amyloid imaging. In this study, 17 new biomarker compounds, have been synthesized from benzofuranone derivatives, to detect and identify amyloid in vitro (dye-binding assay) as well as in the cell by staining method. According to the results, some of these synthetic derivatives can be considered suitable identifiers and quantifiers to detect amyloid fibrils in vitro. Compared to thioflavin T, 4 probes out of 17 probes have shown good results in selectivity and detectability of Aβ depositions, and their binding properties were also confirmed with in silico analysis. The drug-likeness prediction results for selected compounds by the Swiss ADME server show a satisfactory percentage of blood-brain barrier (BBB) permeability and gastrointestinal (GI) absorption. Among all of them, compound 10 was able to show better binding properties than others, and in vivo study showed that this compound was capable of detecting intracellular amyloid. Communicated by Ramaswamy H. Sarma
Ensemble-based molecular docking and spectrofluorometric analysis of interaction between cytotoxin and tumor necrosis factor receptor 1
Creators: name: Misuan, Nurhamimah
name: Mohamad, Saharuddin
name: Tubiana, Thibault
name: Yap, Michelle Khai Khun
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Virology
subject: Computational Biology

description: Cytotoxin (CTX) is a three-finger toxin presents predominantly in cobra venom. The functional site of the toxin is located at its three hydrophobic loop tips. Its actual mechanism of cytotoxicity remains inconclusive as few conflicting hypotheses have been proposed in addition to direct cytolytic effects. The present work investigated the interaction between CTX and death receptor families via ensemble-based molecular docking and fluorescence titration analysis. Multiple sequence alignments of different CTX isoforms obtained a conserved CTX sequence. The three-dimensional structure of the conserved CTX was later determined using homology modelling, and its quality was validated. Ensemble-based molecular docking of CTX was performed with different death receptors, such as Fas-ligand and tumor necrosis factor receptor families. Our results showed that tumor necrosis factor receptor 1 (TNFR1) was the best receptor interacting with CTX attributed to the interaction of all three functional loops and evinced with low HADDOCK, Z-score and RMSD value. The interaction between CTX and TNFR1 was also supported by a concentration-dependent reduction of fluorescence intensity with increasing binding affinity. The possible intermolecular interactions between CTX and TNFR1 were Van der Waals forces and hydrogen bonding. Our findings suggest a possibility that CTX triggers apoptosis cell death through non-covalent interactions with TNFR1. Communicated by Ramaswamy H. Sarma
MPEC 2024-S103 : 2024 SF2
Creators: name: Minor Planet Center Staff
Publisher: name: The Minor Planet Center
Year: 2024
Subjects: subject: Small Solar System bodies
valueUri: http://astrothesaurus.org/uat/1469
subject: 2024 SF2

description: The Minor Planet Electronic Circulars contain information on unusual minor planets, routine data on comets and natural satellites, and occasional editorial announcements.  They are published on behalf of Division F of the International Astronomical Union by the Minor Planet Center, Smithsonian Astrophysical Observatory, Cambridge, MA 02138, U.S.A.
An Exploration of Benefits of, and Challenges Associated with Student Experience Surveys, as Perceived by Course Leaders at the University of Portsmouth, and Considerations for Management
Creators: name: Sidiropoulou, Melita Panagiota
Publisher: name: figshare
Year: 2021
Subjects: subject: 130304 Educational Administration, Management and Leadership
subject: FOS: Educational sciences
subject: 160506 Education Policy
subject: FOS: Political science
subject: Education
subject: 130103 Higher Education
subject: 130303 Education Assessment and Evaluation

description: This report explores benefits and challenges associated with the National Student Survey, as perceived by course leaders at the University of Portsmouth. Ethical and other considerations for the leadership/management of HEIs were analysed. It was investigated whether external student surveys bring their intended benefits, and whether these surveys are associated with negative consequences that conflict with the core pedagogical values of a university. This report also explores the consequences of a misalignment of approaches/views/vision between management, which promotes surveys, and staff, who have a major responsibility to increase response rates, and whose actions affect student satisfaction.
Pharmacoinformatics and molecular dynamics simulation approach to identify anti-diarrheal potentials of Centella asiatica (L.) Urb. against Vibrio cholerae
Creators: name: Al-Mamun, Abdullah
name: Ahammad, Ishtiaque
name: Ahmed, Sheikh Sunzid
name: Akter, Farzana
name: Hossain, Shah Imran
name: Chowdhury, Zeshan Mahmud
name: Bhattacharjee, Arittra
name: Das, Keshob Chandra
name: Keya, Chaman Ara
name: Salimullah, Md
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Genetics
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
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Computational Biology

description: Vibrio cholerae, the etiological agent of cholera, causes dehydration and severe diarrhea with the production of cholera toxin. Due to the acquired antibiotic resistance, V. cholerae has drawn attention to the establishment of novel medications to counteract the virulence and viability of the pathogen. Centella asiatica is a medicinal herb native to Bangladesh that has a wide range of medicinal and ethnobotanical applications including anti-bacterial properties. In the present investigation, a total of 25 bioactive phytochemicals of C. asiatica have been screened virtually through molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analyses, and molecular dynamics simulation. Our results revealed four lead compounds as Viridiflorol (−8.7 Kcal/mol), Luteolin (−8.1 Kcal/mol), Quercetin (−8.0 Kcal/mol) and, Geranyl acetate (−7.1 Kcal/mol) against V. cholerae Toxin co-regulated pilus virulence regulatory protein (ToxT). All the lead compounds have been found to possess favorable pharmacokinetic, pharmacodynamics, and molecular dynamics properties. Toxicity analysis revealed satisfactory results with no major side effects. Molecular dynamics simulation was performed for 100 ns that revealed noteworthy conformational stability and structural compactness for all the lead compounds, especially for Quercetin. Target class prediction unveiled enzymes in most of the cases and some experimental and investigational drugs were found as structurally similar analogs of the lead compounds. These findings could aid in the development of novel therapeutics targeting Cholera disease and we strongly recommend in vitro trials of our experimental findings. Communicated by Ramaswamy H. Sarma
The canonical Gamma-Ray Bursts: long, "fake"-"disguised" and "genuine" short bursts
Creators: name: Ruffini, Remo
name: Aksenov, Alexey
name: Bernardini, Maria Grazia
name: Bianco, Carlo Luciano
name: Caito, Letizia
name: Dainotti, Maria Giovanna
name: De Barros, Gustavo
name: Guida, Roberto
name: Vereshchagin, Gregory
name: Xue, She-Sheng
Publisher: name: arXiv
Year: 2009
Subjects: subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: FOS: Physical sciences

description: The Gamma-Ray Bursts (GRBs) offer the unprecedented opportunity to observe for the first time the blackholic energy extracted by the vacuum polarization during the process of gravitational collapse to a black hole leading to the formation of an electron-positron plasma. The uniqueness of the Kerr-Newman black hole implies that very different processes originating from the gravitational collapse a) of a single star in a binary system induced by the companion, or b) of two neutron stars, or c) of a neutron star and a white dwarf, do lead to the same structure for the observed GRB. The recent progress of the numerical integration of the relativistic Boltzmann equations with collision integrals including 2-body and 3-body interactions between the particles offer a powerful conceptual tool in order to differentiate the traditional "fireball" picture, an expanding hot cavity considered by Cavallo and Rees, as opposed to the "fireshell" model, composed of an internally cold shell of relativistically expanding electron-positron-baryon plasma. The analysis of the fireshell naturally leads to a canonical GRB composed of a proper-GRB and an extended afterglow. By recalling the three interpretational paradigms for GRBs we show how the fireshell model leads to an understanding of the GRB structure and to an alternative classification of short and long GRBs.
description: 8 pages,4 figures, Proceedings of the 2008 Cefalu' Conference
New Reactivity of Masked Isocyanates with Organometallic Reagents
Creators: name: Mohamed, Alshimaa Mohamed Ahmed
Publisher: name: Université d'Ottawa | University of Ottawa
Year: 2024
Subjects: Isocyanates
blocked isocyanates
masked isocyanates
O-isocyanates
N-isocyanates
heteroatom-substituted isocyanates

description: The research presented in this thesis centers around the stoichiometric addition of organometallic reagents, particularly Grignard reagents, to heteroatom-substituted isocyanates to provide access to hydroxamates and hydrazides via C-C bond forming reaction with masked O-isocyanates and N-isocyanates, respectively. It is demonstrated that Grignard reagents can effectively generate free O- and N- isocyanates in situ from blocked precursors, enabling high-yielding addition reactions, provided that diorganomagnesium reagents are used. The investigation explores the formation of a relatively stable five-membered chelate as a key aspect in the addition of Grignard reagents to masked heteroatom-substituted isocyanates. This chelate controls the release of the reactive isocyanate, hence mitigating uncontrolled reactivity including oligomerization of isocyanates and/or rearrangement. Heating at reflux in THF is required to overcome the stability of the chelate formed upon deprotonation. Precise adjustment of the nature and coordination environment of the isocyanate/metal complex controls the release of the reactive isocyanate in situ, minimizing side reactions and enhancing the desired activity.
An examination of the Vancouver money market
Creators: name: Blakey, Kenneth Clifford
Publisher: name: University of British Columbia
Year: 2011

description: This study, an examination of the Vancouver money market, addresses itself to the four objectives of providing a description of the overall setting in which the Vancouver money market exists, describing the Vancouver money market, indicating the major peculiarities and imperfections which exist in that market, and providing, where possible, explanations for those peculiarities and imperfections. Achievement of the first of the above mentioned objectives involves the development of models explaining the behaviour of the three money market participants, the investor, the borrower, and the investment dealer. The basic premise underlying these models is that each participant attempts to maximize his wealth subject to certain constraints. Also involved in outlining the overall setting is a discussion of the market's role of equating the supply of and demand for short-term capital, a brief sketch of its history, and example of the mechanisms involved in its actual workings. The securities which comprise the market's stock in trade are discussed in abstract terms with particular emphasis being placed on their liquidity characteristics and in more concrete terms where the fourteen main instruments of the market are briefly described. The three remaining objectives are achieved by drawing heavily upon information about the local market obtained during interviews with fifteen participants in the Vancouver money market and interpreting this information with reference to the behavioural models which were developed. While the market has recently experienced rapid growth, it continues to be dwarfed by the Toronto-Montreal market. It is concluded that there are four main peculiarities or imperfections in the local market. The low level of dealer inventories of money market instruments, which benefits local borrowers but hinders the achievement of the investors' goals, results from the investment strategy of dealers and such exogenous factors as the centralized cash management by chartered banks and the limited number of local sources of non-bank financing for inventories. Lack of local dealer autonomy results from centralized decision making by investment dealers and the low level of local inventories. This lack of local autonomy and the time zone differential between the Vancouver market and the Eastern market reduce the liquidity of instruments in the Vancouver market while the attractiveness of the locally-issued security is enhanced by its ready availability. Finally, the lack of participant sophistication, which is an attribute of the local market, is regarded as being caused by lack of information and the responsibility for the persistance of this trait and for its future eradication is seen as resting upon the investment dealer.
Lorentz Covariance and the Dimensional Crossover of 2d-Antiferromagnets
Creators: name: Crompton, P. R.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: We derive a lattice $β$-function for the 2d-Antiferromagnetic Heisenberg model, which allows the lattice interaction couplings of the nonperturbative Quantum Monte Carlo vacuum to be related directly to the zero-temperature fixed points of the nonlinear sigma model in the presence of strong interplanar and spin anisotropies. In addition to the usual renormalization of the gapful disordered state in the vicinity of the quantum critical point, we show that this leads to a chiral doubling of the spectra of excited states.
„Neustart“ für die ressortübergreifende Aus- und Weiterbildung
Creators: name: Kodalle, Thorsten
Publisher: name: UB HSU
Year: 2024
Subjects: Krisenresilienz
Serious Game
Ressortübergreifende Zusammenarbeit
Blackout-Simulation
Krisenmanagement

description: Vorliegendes Working Paper geht auf eine Kooperation des German Wargaming Center (Lehrstuhl für Politikwissenschaft, insb. Politische Theorie, Co-Direktor Dr. Philip Jan Schäfer) mit Oberstleutnant i.G. Thorsten Kodalle (Fellow im German Wargaming Center und Dozent für Sicherheitspolitik an der Fakultät Politik, Strategie und Gesellschaftswissenschaften an der Führungsakademie der Bundeswehr) zurück. https://www.germanwargamingcenter.eu
description: Das Working-Paper befasst sich mit der Einführung und Nutzung des Serious Games „Neustart“ zur Verbesserung der Krisenresilienz in der ressortübergreifenden Aus- und Weiterbildung. Im Fokus steht die Simulation eines mehrtägigen Stromausfalls in einer fiktiven Kleinstadt, um Krisenbewusstsein und -bewältigungskompetenzen zu fördern. Das Spiel wurde erfolgreich in verschiedenen internationalen und nationalen Kontexten eingesetzt und wird als effektives Mittel zur Förderung der Zusammenarbeit zwischen zivilen und militärischen Akteuren angesehen. „Neustart“ bietet praxisnahe Szenarien und fördert durch Ressourcenmanagement und Kooperationsmechanismen die Schulung von Krisenstäben und die Vorbereitung auf unerwartete Ereignisse. Ein vorgeschlagener Resilienz-Workshop integriert „Neustart“ zur strukturierten Nachbereitung und Ableitung konkreter Handlungsmaßnahmen für die Krisenprävention.
Emergence of Clusters in Growing Networks with Aging
Creators: name: Crokidakis, Nuno
name: de Menezes, Marcio Argollo
Publisher: name: arXiv
Year: 2009
Subjects: subject: Statistical Mechanics (cond-mat.stat-mech)
subject: FOS: Physical sciences

description: We study numerically a model of nonequilibrium networks where nodes and links are added at each time step with aging of nodes and connectivity- and age-dependent attachment of links. By varying the effects of age in the attachment probability we find, with numerical simulations and scaling arguments, that a giant cluster emerges at a first-order critical point and that the problem is in the universality class of one dimensional percolation. This transition is followed by a change in the giant cluster's topology from tree-like to quasi-linear, as inferred from measurements of the average shortest-path length, which scales logarithmically with system size in one phase and linearly in the other.
description: 8 pages, 6 figures, accepted for publication in JSTAT
Written Corrective Feedback, Working Memory, and the Development of Explicit and Implicit Knowledge of English Plurals
Creators: name: Chingchit, Ornuma
Publisher: name: Lancaster University
Year: 2021
Subjects: written corrective feedback
working memory

description: Unlike oral corrective feedback that is unanimously well accepted in the second language acquisition (SLA) field as an effective tool that helps promote learners’ acquisition (e.g., Adams, Nuevo and Egi, 2011; Gass and Mackey, 2015), the role of written corrective feedback (WCF) and the extent to which it could help second language (L2) learners develop their second languages are still questionable (e.g., Polio, 2012; Shintani and R. Ellis, 2013). Few attention has also been given to test its long-term effect towards L2 development. Contributing to this gap presented in the literature, the current study examined and compared the effectiveness of direct focused and direct unfocused WCF on the development of Thai EFL learners’ explicit and implicit knowledge of English plurals. Learner differences in working memory capacity (WMC) were also measured in order to explore the extent to which this cognitive factor mediated the effectiveness of WCF. This study employed a pre-post-delayed posttest design and was carried out over the course of a 9-month period. Seventy-two low intermediate learners were randomly assigned to two experimental groups, one of which received direct focused WCF and one of which received direct unfocused WCF, and a control group which received content feedback. All groups completed batteries of pre, post and delayed posttests, involving an untimed grammatical judgement test (UGJT), a metalinguistic knowledge test (MKT), a timed essay-writing test, and a timed oral elicited imitation test (OEIT). Learner differences in WMC were measured using backward digit span and operation span (OSpan) tasks, all of which were conducted in learners’ first language (L1). In addition, two learners from each group were randomly selected to take part in qualitative interviews to explore potential variables that might mediate the effectiveness of WCF. After the 6-week treatment period, all learners completed exit questionnaire surveys. The delayed posttest was administered three months after the posttest. The results revealed that direct focused and unfocused WCF provided for the experimental groups and content feedback provided for the control group were equally effective in facilitating the development of learners’ explicit and implicit knowledge of English plurals. Learners’ educational and instructional contexts as well as their proficiency level are posited to have influenced the yielded results. In addition, learner differences in WMC did not moderate the extent to which learners benefited from WCF. Feedback type, instructional context as well as learners’ proficiency level are key factors attributing to the absence of WMC’s moderating effect. A number of theoretical and pedagogical implications are discussed based on these findings.
Artificial intelligence based virtual screening study for competitive and allosteric inhibitors of the SARS-CoV-2 main protease
Creators: name: Charles, Ssemuyiga
name: Edgar, Mulumba Pius
name: Mahapatra, Rajani Kanta
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences

description: SARS-CoV-2 is a highly contagious and dangerous coronavirus that first appeared in late 2019 causing COVID-19, a pandemic of acute respiratory illnesses that is still a threat to health and the general public safety. We performed deep docking studies of 800 M unique compounds in both the active and allosteric sites of the SARS-COV-2 Main Protease (Mpro) and the 15 M and 13 M virtual hits obtained were further taken for conventional docking and molecular dynamic (MD) studies. The best XP Glide docking scores obtained were −14.242 and −12.059 kcal/mol by CHEMBL591669 and the highest binding affinities were −10.5 kcal/mol (from 444215) and −11.2 kcal/mol (from NPC95421) for active and allosteric sites, respectively. Some hits can bind both sites making them a great area of concern. Re-docking of 8 random allosteric complexes in the active site shows a significant reduction in docking scores with a t-test P value of 2.532 × 10−11 at 95% confidence. Some specific interactions have higher elevations in docking scores. MD studies on 15 complexes show that single-ligand systems are stable as compared to double-ligand systems, and the allosteric binders identified are shown to modulate the active site binding as evidenced by the changes in the interaction patterns and stability of ligands and active site residues. When an allosteric complex was docked to the second monomer to check for homodimer formation, the validated homodimer could not be re-established, further supporting the potential of the identified allosteric binders. These findings could be important in developing novel therapeutics against SARS-CoV-2. Communicated by Ramaswamy H. Sarma
Power spectrum of the maxBCG sample: detection of acoustic oscillations using galaxy clusters
Creators: name: Huetsi, Gert
Publisher: name: arXiv
Year: 2009
Subjects: subject: Cosmology and Nongalactic Astrophysics (astro-ph.CO)
subject: FOS: Physical sciences

description: We use the direct Fourier method to calculate the redshift-space power spectrum of the maxBCG cluster catalog -- currently by far the largest existing galaxy cluster sample. The total number of clusters used in our analysis is 12,616. After accounting for the radial smearing effect caused by photometric redshift errors and also introducing a simple treatment for the nonlinear effects, we show that currently favored low matter density "concordance" LCDM cosmology provides a very good fit to the estimated power. Thanks to the large volume (~0.4 h^{-3}Gpc^{3}), high clustering amplitude (linear effective bias parameter b_{eff} ~3x(0.85/sigma_8)), and sufficiently high sampling density (~3x10^{-5} h^{3}Mpc^{-3}) the recovered power spectrum has high enough signal to noise to allow us to find evidence (~2 sigma CL) for the baryonic acoustic oscillations (BAO). In case the clusters are additionally weighted by their richness the resulting power spectrum has slightly higher large-scale amplitude and smaller damping on small scales. As a result the confidence level for the BAO detection is somewhat increased: ~2.5 sigma. The ability to detect BAO with relatively small number of clusters is encouraging in the light of several proposed large cluster surveys.
description: MNRAS accepted, extended analysis of arXiv:0705.1843, 15 pages
Charge-transfer and Mott-Hubbard Excitations in FeBO3: Fe K edge Resonant Inelastic X-ray Scattering Study
Creators: name: Kim, Jungho
name: Shvyd'ko, Yuri
Publisher: name: arXiv
Year: 2010
Subjects: subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out at the Fe K edge, successfully for the first time. The RIXS spectra of a FeBO3 single crystal reveal a wealth of information on 1-10 eV electronic excitations. The IXS signal resonates both when the incident photon energy approaches the pre-edge (1s-3d) and the main-edge (1s-4p) of the Fe K edge absorption spectrum. The RIXS spectra measured at the pre-edge and the main-edge show quantitatively different dependences on the incident photon energy, momentum transfer, polarization, and temperature. Electronic excitations observed in the pre-edge and main-edge RIXS spectra are interpreted as Mott-Hubbard (MH) and charge-transfer (CT) excitations, respectively. The charge-transfer gap = 3.81 (0.04) eV and the Mott-Hubbard gap = 3.96 (0.04) eV, are determined, model independently from the experimental data. The CT and MH excitations are assigned using molecular orbitals (MO) in the cluster model and multiplet calculation in the many-electron multiband model, respectively.
description: 10 pages, 6 figures, 1 table
The Partition Function Zeroes of Quantum Critical Points
Creators: name: Crompton, P. R.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Statistical Mechanics (cond-mat.stat-mech)
subject: FOS: Physical sciences

description: The Lee-Yang theorem for the zeroes of the partition function is not strictly applicable to quantum systems because the zeroes are defined in units of the fugacity $e^{hΔτ}$, and the Euclidean-time lattice spacing $Δτ$ can be divergent in the infrared (IR). We recently presented analytic arguments describing how a new space-Euclidean time zeroes expansion can be defined, which reproduces Lee and Yang's scaling but avoids the unresolved branch points associated with the breaking of nonlocal symmetries such as parity. We now present a first numerical analysis for this new zeros approach for a quantum spin chain system. We use our scheme to quantify the renormalization group flow of the physical lattice couplings to the IR fixed point of this system. We argue that the generic Finite-Size Scaling (FSS) function of our scheme is identically the entanglement entropy of the lattice partition function and, therefore, that we are able to directly extract the central charge, $c$, of the quantum spin chain system using conformal predictions for the scaling of the entanglement entropy.
Canadian income tax postponement and avoidance opportunities afforded by the long term lease : an analysis, history, and suggested solution
Creators: name: Duthoit, Russell Gill
Publisher: name: University of British Columbia
Year: 2011

description: The Report of the Royal Commission on Taxation, 1967, stated that tax treatment of leases was of great concern if the system of capital cost allowances was not to be undermined. In spite of this warning, nothing has been done since the repeal of former Section 18 of the Canadian Income Tax Act, in 1963, to remedy the situation. Section 18 was repealed because it was found to be administratively inoperable. A study of current accounting and business practice, of theoretical and research committee recommendations, and of legislation in the United States appears to isolate the reason for legislative difficulties. The premise on which Canadian legislation was based is much too narrow. Only those leases which had purchase options were dealt with. In fact, most long term leases, regardless of whether or not they have purchase options, have most of the attributes of purchases. These attributes include property rights acquired in assets, useful life of assets, equity accumulation in assets, and the fair -market value of assets in relation to the present value of total payments required under the lease. In most long term leases, the present value of contract payments, including options, comprises the major part of the fair market value. Current opinion and practice, as expressed by most writers, by research committees, and as evidenced by accounting practice and business acceptance in balance sheet footnoting of long term leases, effectively treats such acquisition as quasi-purchases. In this regard, both theory and practice is far ahead of legislation. The inequity in the tax treatment of long term leases is much more consequential than is generally realized. Not only is there substantial tax postponement for an ever burgeoning number of realty and equipment leases, but there is 'proper' tax avoidance under the long term lease through depreciation of land for tax purposes, effectively available to lessees, but not available to purchasers. When the thousands of service station and supermarket outlets, and the fact that most are under long term lease in Canada, are considered, tax avoidance from this source alone amounts to many, many, millions of dollars annually. Since leasing is always initially more expensive than purchasing, and the major reason for many leases is tax advantage, it is not unfair to say that legislative inaction contributes considerably to business inefficiency. This taxation problem is examined under varying aspects, including historical applications of the Canadian Income Tax Act; present legislation and its effectiveness; pertinent tax cases in Canada and in the United States; current accounting and business trends, and Carter Report suggestions. Finally, suggested legislation which embodies the transition of long term leasing to purchasing is proposed. While the proposed solution is relatively simple and concise, it is supported by theory, by practicality, and by operability.
Mesoscopic conductance fluctuations in YBa$_2$Cu$_3$O$_{7-δ}$ grain boundary Junction at low temperature
Creators: name: Tagliacozzo, A.
name: Tafuri, F.
name: Gambale, E.
name: Jouault, B.
name: Born, D.
name: Lucignano, P.
name: Stornaiuolo, D.
name: Lombardi, F.
name: Barone, A.
name: Altshuler, B. L.
Publisher: name: arXiv
Year: 2009
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: The magneto-conductance in YBCO grain boundary Josephson junctions, displays fluctuations at low temperatures of mesoscopic origin. The morphology of the junction suggests that transport occurs in narrow channels across the grain boundary line, with a large Thouless energy. Nevertheless the measured fluctuation amplitude decreases quite slowly when increasing the voltage up to values about twenty times the Thouless energy, of the order of the nominal superconducting gap. Our findings show the coexistence of supercurrent and quasiparticle current in the junction conduction even at high nonequilibrium conditions. Model calculations confirm the reduced role of quasiparticle relaxation at temperatures up to 3 Kelvin.
description: 11 pages, 5 figures, accepted with minor changes in Phys.Rev. B
Serum S100B as a predictor of Neuropsychological outcomes following Traumatic Brain Injury
Creators: name: Tuck, DE
Publisher: name: University Of Tasmania
Year: 2023

description: Empirically, depth of coma and duration of post-traumatic amnesia offer insufficient prognostic accuracy for neuropsychological outcomes following TBI. Recently, serum S100B has been proposed in the associated literature as a potential prognostic biomarker for outcome following TBI. Unfortunately, most of the studies investigating S100B have utilised crude outcome measures or mortality as the dependent variable in research design. This study aimed to investigate the relationship between S100B levels and existing TBI diagnostic measures, and to quantify its ability to predict future cognitive impairment, post-concussion syndrome symptomatology, and quality of life. 127 participants who presented to the Royal Hobart Hospital following a TBI were recruited for this longitudinal study. On presentation, serum samples were collected, freeze-stored, and then batch analysed for acute S100B levels. Participants completed a cognitive battery two months post injury, and then completed the British Columbia Post-Concussion Inventory and the Quality of Life Inventory six months post injury. S100B levels were significantly correlated with depth of coma and duration of post-traumatic amnesia, and regression analyses showed that duration of post-traumatic amnesia could be predicted accurately by using S100B. Serum S100B concentrations accounted for a significant proportion of variance in various symptoms of post-concussion syndrome and poorer quality of life ‚Äö- however, S100B in isolation offers insufficient prognostic accuracy for these clinical outcomes. Unfortunately, however, S100B was not able to predict future cognitive impairment, suggesting that cognitive prognoses based on biological factors alone while in an acute setting remain elusive, if not illusive.
Phytomolecules as potential candidates to intervene the function of E. coli sodium-proton antiporters; Ec-NhaA
Creators: name: Yadava, Anuradha
name: Bhuyan, Mahfuzur Rahman
name: Mukherjee, Debalina
name: Kumar, Dinesh
name: Dwivedi, Manish
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Biological Sciences not elsewhere classified
subject: Mental Health
subject: Infectious Diseases
subject: FOS: Health sciences

description: Sodium-Proton antiporter, NhaA is a ubiquitous protein found in cytoplasmic membranes of all the prokaryotic and eukaryotic systems. These antiporters have been widely studied in E. coli and their homologs, observed in humans, are found to be crucial for various pathophysiological conditions, such as hypertension, cardiac diseases, blood pressure fluctuation etc. NhaA is responsible for the virulent properties of many pathogens like Vibrio cholerae, Yersinia pestis etc. In the present work, we have exploited in silico approaches to find lead phytomolecules that have the efficacy to interfere with the activities of sodium-proton antiporters in E. coli. A database of the plant-based natural bioactive compounds was used to screen 350 phytochemicals from various plant sources as potential ligands for the Ec-NhaA protein (PDB ID: 4ATV). Further interactions between Ec-NhaA and ligands were analyzed by AutoDock Vina and proposed 46 ligands with a significant affinity for NhaA where the binding energy range from −7.5 to −9.3 kcal/mol. Physiochemical characterization suggested 26 ligands with non-BBB permeability, good GI absorption and solubility. As a final step, MD simulation for more than 100 ns duration suggested Luteolin, Apigenin and Rhamnocitrin with the best affinity and showing potential stable interaction with the target protein. This study proposed the potential compounds of natural origin as an interfering agent against sodium-proton transport activity that may lead to affect the survival of various pathogenic bacteria. Communicated by Ramaswamy H. Sarma
Percolation on bipartite scale-free networks
Creators: name: Hooyberghs, Hans
name: Van Schaeybroeck, Bert
name: Indekeu, Joseph O.
Publisher: name: arXiv
Year: 2010
Subjects: subject: Statistical Mechanics (cond-mat.stat-mech)
subject: Disordered Systems and Neural Networks (cond-mat.dis-nn)
subject: FOS: Physical sciences

description: Recent studies introduced biased (degree-dependent) edge percolation as a model for failures in real-life systems. In this work, such process is applied to networks consisting of two types of nodes with edges running only between nodes of unlike type. Such bipartite graphs appear in many social networks, for instance in affiliation networks and in sexual contact networks in which both types of nodes show the scale-free characteristic for the degree distribution. During the depreciation process, an edge between nodes with degrees k and q is retained with probability proportional to (kq)^(-alpha), where alpha is positive so that links between hubs are more prone to failure. The removal process is studied analytically by introducing a generating functions theory. We deduce exact self-consistent equations describing the system at a macroscopic level and discuss the percolation transition. Critical exponents are obtained by exploiting the Fortuin-Kasteleyn construction which provides a link between our model and a limit of the Potts model.
description: 12 pages, 1 figure. To appear in Physica A: Special Issue in honour of Prof. A. N. Berker (2009)
Molecular docking and antimalarial evaluation of hybrid para-aminobenzoic acid 1,3,5 triazine derivatives via inhibition of Pf-DHFR
Creators: name: Saha, Ashmita
name: Choudhury, Ayesha Aktar Khanam
name: Adhikari, Nayana
name: Ghosh, Surajit Kumar
name: Shakya, Anshul
name: Patgiri, Saurav Jyoti
name: Singh, Udaya Pratap
name: Bhat, Hans Raj
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Physical Sciences not elsewhere classified
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences

description: In this study, a structurally guided pharmacophore hybridization strategy is used to combine the two key structural scaffolds, para-aminobenzoic acid (PABA), and 1,3,5 triazine in search of new series of antimalarial agents. A combinatorial library of 100 compounds was prepared in five different series as [4A (1–22), 4B (1–21), 4 C (1–20), 4D (1–19) and 4E (1–18)] using different primary and secondary amines, from where 10 compounds were finally screened out through molecular property filter analysis and molecular docking study as promising PABA substituted 1,3,5-triazine scaffold as an antimalarial agent. The docking results showed that compounds 4A12 and 4A20 exhibited good binding interaction with Phe58, IIe164, Ser111, Arg122, Asp54 (−424.19 to −360.34 kcal/mol) and Arg122, Phe116, Ser111, Phe58 (−506.29 to −431.75 kcal/mol) against wild (1J3I) and quadruple mutant (1J3K) type of Pf-DHFR. These compounds were synthesized by conventional as well as microwave-assisted synthesis and characterized by different spectroscopic methods. In-vitro antimalarial activity results indicated that two compounds 4A12 and 4A20 showed promising antimalarial activity against chloroquine-sensitive (3D7) and chloroquine-resistant (Dd2) strains of Plasmodium falciparum with IC50 (1.24–4.77 μg mL−1) and (2.11–3.60 μg mL−1). These hybrid PABA substituted 1,3,5-triazine derivatives might be used in the lead discovery towards a new class of Pf-DHFR inhibitors. Communicated by Ramaswamy H. Sarma
Resonant tunneling-based spin ratchets
Creators: name: Scheid, Matthias
name: Lassl, Andreas
name: Richter, Klaus
Publisher: name: arXiv
Year: 2009
Subjects: subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: We outline a generic ratchet mechanism for creating directed spin-polarized currents in ac-driven double well or double dot structures by employing resonant spin transfer through the system engineered by local external magnetic fields. We show its applicability to semiconductor nanostructures by considering coherent transport through two coupled lateral quantum dots, where the energy levels of the two dots exhibit opposite Zeeman spin splitting. We perform numerical quantum mechanical calculations for the I-V characteristics of this system in the nonlinear regime, which requires a self-consistent treatment of the charge redistribution due to the applied finite bias. We show that this setting enables nonzero averaged net spin currents in the absence of net charge transport.
description: 5 pages, 4 figures
Didattica e insegnamento della Matematica. Esperienze e proposte
Creators: name: Borgato (A Cura Di), Maria Teresa
Publisher: name: Università degli Studi di Ferrara
Year: 2013

description: Annali online della Didattica e della Formazione Docente, Vol 4, N° 4 (2012): Didattica e insegnamento della Matematica. Esperienze e proposte
Polar Invariants of Plane Curve Singularities: Intersection Theoretical Approach
Creators: name: Gwoździewicz, Janusz
name: Lenarcik, Andrzej
name: Płoski, Arkadiusz
Publisher: name: arXiv
Year: 2009
Subjects: subject: Algebraic Geometry (math.AG)
subject: FOS: Mathematics

description: This article, based on the talk given by one of the authors at the Pierrettefest in Castro Urdiales in June 2008, is an overview of a number of recent results on the polar invariants of plane curve singularities.
description: 27 pages, 3 figures