Adaptive SIR model for propagation of SARS-CoV-2 in Brazil.

We study the spreading of SARS-CoV-2 in Brazil based on official data available since March 22, 2020. Calculations are done via an adaptive susceptible-infected-removed (SIR) model featuring dynamical recuperation and propagation rates. We are able reproduce the number of confirmed cases over time with less than 5% error and also provide with short- and long-term predictions. The model can also be used to account for the epidemic dynamics in other countries with great accuracy.

Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations.

Molecularly imprinted polymers are advanced recognition materials selectively rebinding a target molecule present during the synthesis of the polymer matrix. It is commonly understood that the templating process is based on embedding the complex formed between a template and functional monomers into a co-polymer matrix. This happens by a polymerization of the complex with a cross-linker while maintaining their spatial arrangement forming a molecular imprint. Template removal then leads to synthetic recognition sites ready to selectively rebind their targets, which are complementary in functionality, size and shape to the target. In this study, an innovative theoretical concept using fully atomistic molecular dynamics simulations for modeling molecular templating processes is introduced yielding virtually imprinted polymers (VIPs). VIPs created for the template 17-ß-estradiol and applied in modeled chromatography experiments demonstrated selectivity for their template. This evidenced the creation of virtual imprints as a result of a templated synthesis protocol, which represents a theoretical confirmation of the governing imprinting theory.

Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations.

Synthetic molecular recognition materials, such as molecularly imprinted polymers (MIPs), are of increasing importance in biotechnology and analytical chemistry, as they are able to selectively bind their respective template. However, due to their specificity, each MIP has to be individually designed for the desired target leading to a molecularly tailored synthesis strategy. While trial-and-error remains the common approach for selecting suitable functional monomers (FMs), the study herein introduces a radically new approach towards rationally designing MIPs by rapidly screening suitable functional monomers based on local density of states (LDOS) calculations in a technique known as Electronic Indices Methodology (EIM). An EIM-based method of classification of FMs according to their suitability for imprinting was developed. Starting from a training set of nine different functional monomers, the prediction of suitability of four functional monomers was possible. These predictions were subsequently experimentally confirmed.

Oral antioxidant therapy for prevention and treatment of preeclampsia: Meta-analysis of randomized controlled trials.

AIMS: To determine whether oral antioxidant therapies, of various types and doses, are able to prevent or treat women with preeclampsia. DATA SYNTHESIS: The following databases were searched: MEDLINE, CENTRAL, LILACS, and Web of Science. Inclusion criteria were: a) randomized clinical trials; b) oral antioxidant supplementation; c) study in pregnant women; d) control group, treated or not with placebo. Papers were excluded if they evaluated antioxidant nutrient supplementation associated with other non-antioxidant therapies. Data were extracted and the risk of bias of each study was assessed. Heterogeneity was analyzed using the Cochran Q test, and I2 statistics and pre-specified sensitivity analyses were performed. Meta-analyses were conducted on prevention and treatment studies, separately. The primary outcome was the incidence of preeclampsia in prevention trials, and of perinatal death in treatment trials. Twenty-nine studies were included in the analysis, 19 for prevention and 10 for treatment. The antioxidants used in these studies were vitamins C and E, selenium, l-arginine, allicin, lycopene and coenzyme Q10, none of which showed beneficial effects on the prevention of preeclampsia (RR: 0.89, CI 95%: [0.79-1.02], P = 0.09; I2 = 39%, P = 0.04) and other outcomes. The antioxidants used in the treatment studies were vitamins C and E, N-acetylcysteine, l-arginine, and resveratrol. A beneficial effect was found in intrauterine growth restriction. CONCLUSIONS: Antioxidant therapy had no effects in the prevention of preeclampsia but did show beneficial effects in intrauterine growth restriction, when used in the treatment of this condition.

Torque-angle-velocity Relationships and Muscle Performance of Professional and Youth Soccer Players.

Soccer matches consist of a variety of different activities, including repeated sprints. Time to attain velocity (TTAV), load range (LR) and the torque-angle-velocity relationship (TAV3D) represent an important measurement of muscle performance, however there are few related studies. The aim of this study was to compare these outcomes between soccer players of different age category. 17 professional (PRO) and 17 under-17 (U17) soccer players were assessed for concentric knee flexion/extension at 60, 120 and 300°/s. For the extensor muscles, differences were found in favor of the U17 group for TTAV and LR outcomes at 120°/s, however, the PRO group maintained higher torques in both movement directions in comparison to the U17 in TAV3D evaluation. These results suggest that muscle performance of the PRO group is more efficient than the U17 group.

Absence of localized acoustic waves in a scale-free correlated random system.

We numerically study the propagation of acoustic waves in a one-dimensional medium with a scale-free long-range correlated elasticity distribution. The random elasticity distribution is assumed to have a power spectrum S(k) ∼ 1/k(α). By using a transfer-matrix method we solve the discrete version of the scalar wave equation and compute the localization length. In addition, we apply a second-order finite-difference method for both the time and spatial variables and study the nature of the waves that propagate in the chain. Our numerical data indicate the presence of extended acoustic waves for a high degree of correlations. In contrast with local correlations, we numerically demonstrate that scale-free correlations promote a stable phase of free acoustic waves in the thermodynamic limit.

Unlocking the potential of big data to support tactical performance analysis in professional soccer: A systematic review.

In professional soccer, increasing amounts of data are collected that harness great potential when it comes to analysing tactical behaviour. Unlocking this potential is difficult as big data challenges the data management and analytics methods commonly employed in sports. By joining forces with computer science, solutions to these challenges could be achieved, helping sports science to find new insights, as is happening in other scientific domains. We aim to bring multiple domains together in the context of analysing tactical behaviour in soccer using position tracking data. A systematic literature search for studies employing position tracking data to study tactical behaviour in soccer was conducted in seven electronic databases, resulting in 2338 identified studies and finally the inclusion of 73 papers. Each domain clearly contributes to the analysis of tactical behaviour, albeit in - sometimes radically - different ways. Accordingly, we present a multidisciplinary framework where each domain's contributions to feature construction, modelling and interpretation can be situated. We discuss a set of key challenges concerning the data analytics process, specifically feature construction, spatial and temporal aggregation. Moreover, we discuss how these challenges could be resolved through multidisciplinary collaboration, which is pivotal in unlocking the potential of position tracking data in sports analytics.

Corresponding Assessment Scenarios in Laboratory and on-Court Tests: Centrality Measurements by Complex Networks Analysis in Young Basketball Players.

Besides technical and tactical aspects, basketball matches involve high aerobic and anaerobic capacities, conferring the final performance of a team. Thus, the evaluation of physical and technical responses is an effective way to predict the performance of athletes. Field and laboratory tests have been used in sports. The first involving high ecological validity and low cost, and the second, greater control and accuracy but not easy application, considering the different preparation phases in a season. This study aimed, through complex networks analysis, to verify whether centrality parameters analysed from significant correlations behave similarly in distinct scenarios (laboratory and on-court), emphasizing aerobic and anaerobic physical parameters and technical performances. The results showed that, in a compelling  analysis involving basketball athletes, the studied centralities (degree, betweenness, eigenvector and pagerank) revealed similar responses in both scenarios, which is widely attractive considering the greater financial economy and lower time when applying tests in the field.

Free-electron gas in the Apollonian network: multifractal energy spectrum and its thermodynamic fingerprints.

We study the free-electron gas in an Apollonian network within the tight-binding framework. The scale-free and small-world character of the underlying lattice is known to result in a quite structured energy spectrum with deltalike singularities, gaps, and minibands. After an exact numerical diagonalization of the corresponding adjacency matrix of the network with a finite number of generations, we employ a scaling analysis of the moments of the density of states to characterize its multifractality and report the associated singularity spectrum. The fractal nature of the energy spectrum is also shown to be reflected in the thermodynamic behavior by logarithmic modulations on the temperature dependence of the specific heat. The absence of chiral symmetry of the Apollonian network leads to distinct thermodynamic behaviors due to electrons and holes thermal excitations.

Localization-delocalization transition in discrete-time quantum walks with long-range correlated disorder.

We study the effects of spatially long-range correlated phase disorder on the Hadamard quantum walk on a line. The shift operator is built to exhibit an intrinsic disorder distribution featuring long-range correlations. To impose such, we resort to fractional Brownian motion with power-law spectrum 1/k^{2α} with α≥0 being the exponent that controls the degree of correlations. We discuss the scaling behavior of the walker's wave packet and report a localization-delocalization transition controlled by α. We unveil two intermediate dynamical regimes between exponential localization and full delocalization.

Finite-size scaling and disorder effect on the transmissivity of multilayered structures with metamaterials.

We investigate the influence of metamaterials on the scaling laws of the transmission on multilayered structures composed of random sequences of ordinary dielectric and metamaterial layers. The spectrally averaged transmission in a frequency range around the fully transparent resonant mode is shown to decay with the total number of layers as 1/N. Such thickness dependence is faster than the 1/N(1/2) decay recently reported to take place in random sequences of ordinary dielectric slabs. The interplay of strong localization and the emergence of resonant modes within the gap leads to a non-monotonous disorder dependence of the transmission that reaches a minimum at an intermediate disorder strength.

Dynamics of interacting electrons under effect of a Morse potential.

We consider interacting electrons moving in a nonlinear Morse lattice. We set the initial conditions as follows: electrons were initially localized at the center of the chain and a solitonic deformation was produced by an impulse excitation on the center of the chain. By solving quantum and classical equations for this system numerically, we found that a fraction of electronic wave function was trapped by the solitonic excitation, and trapping specificities depend on the degree of interaction among electrons. Also, there is evidence that the effective electron velocity depends on Coulomb interaction and electron-phonon coupling in a nontrivial way. This association is explained in detail along this work. In addition, we briefly discuss the dependence of our results with the type of initial condition we choose for the electrons and lattice.

Nucleotide correlations and electronic transport of DNA sequences.

We use a tight-binding formulation to investigate the transmissivity and wave-packet dynamics of sequences of single-strand DNA molecules made up from the nucleotides guanine G , adenine A , cytosine C , and thymine T . In order to reveal the relevance of the underlying correlations in the nucleotides distribution, we compare the results for the genomic DNA sequence with those of two artificial sequences: (i) the Rudin-Shapiro one, which has long-range correlations; (ii) a random sequence, which is a kind of prototype of a short-range correlated system, presented here with the same first-neighbor pair correlations of the human DNA sequence. We found that the long-range character of the correlations is important to the persistence of resonances of finite segments. On the other hand, the wave-packet dynamics seems to be mostly influenced by the short-range correlations.

Fractality of largest clusters and the percolation transition in power-law diluted chains.

Relying on the fractal character of the largest clusters at criticality, we employ a finite-size scaling analysis to obtain an accurate phase-diagram of the percolation transition in chains with bond concentration decaying as a power-law on the form 1/ r(1+sigma) . For the particular case of sigma=1, no percolation transition is observed to occur at a finite dilution, in contrast with the finite temperature Kosterlitz-Thouless transition exhibited in Ising and Potts chains with inverse square-law couplings. The fractal dimension of the critical percolation cluster is found to follow distinct dependencies on the decay exponent being numerically fitted by d(f) =0.35+4sigma/5 for 0

Sub-diffusive electronic transport in a DNA single-strand chain with electron-phonon coupling.

We investigate the electronic wavepacket dynamics in a finite segment of a DNA single-strand chain considering the electron-phonon coupling. Our theoretical approach makes use of an effective tight-binding Hamiltonian to describe the electron dynamics, together with a classical harmonic Hamiltonian to treat the intrinsic DNA vibrations. An effective time-dependent Schrödinger equation is then settled up and solved numerically for an initially localized wave-packet using the standard Dormand-Prince eighth-order Runge-Kutta method. Our numerical results indicate the presence of a sub-diffusive electronic wavepacket spread mediated by the electron-phonon interaction.

Enhanced localization, energy anomalous diffusion and resonant mode in harmonic chains with correlated mass-spring disorder.

In this work, we study the vibrational modes and energy spreading in a harmonic chain model with diluted second-neighbors couplings and correlated mass-spring disorder. While all nearest neighbor masses are coupled by an elastic spring, second neighbors springs are introduced with a probability pD. The masses are randomly distributed according to the site connectivity mi = m0 (1 + 1/n(α)(I), where ni is the connectivity of the site i and α is a tunable exponent. We show that maximum localization of the vibrational modes is achieved for α ≃ 3/4. The time-evolution of the energy wave-packet is followed after an initial localized excitation. While the participation number remains finite, the energy spread is shown to be sub-diffusive after a displacement and super-diffusive after an impulse excitation. These features are related to the development of a power-law tail in the wave-packet distribution. Further, we unveil that the spring dilution leads to the emergence of a resonant localized state which is signaled by a van Hove singularity in the density of states.

Arterial tissue and plasma concentration of enzymatic-driven oxysterols are associated with severe peripheral atherosclerotic disease and systemic inflammatory activity.

INTRODUCTION: Cholesterol undergoes oxidation via both enzymatic stress- and free radical-mediated mechanisms, generating a wide range of oxysterols. In contrast to oxidative stress-driven metabolites, enzymatic stress-derived oxysterols are scarcely studied in their association with atherosclerotic disease in humans. METHODS: 24S-hydroxycholesterol (24S-HC), 25-hydroxycholesterol (25-HC), and 27-hydroxycholesterol (27-HC) were assessed in plasma and arteries with atherosclerotic plaques from 10 patients (54-84 years) with severe peripheral artery disease (PAD) as well as arteries free of atherosclerotic plaques from 13 individuals (45-78 years, controls). RESULTS: Plasma 25-HC was higher in PAD individuals than in controls (6.3[2] vs. 3.9[1.9] ng/mgCol; p = 0.004). 24S-HC and 27-HC levels were, respectively, five- and 20-fold higher in the arterial tissue of PAD individuals than in those of the controls (p = 0.016 and p = 0.001). Plasma C-reactive protein correlated with plasma 24-HC (r = 0.51; p = 0.010), 25-HC (r = 0.75; p < 0.001), 27-HC (r = 0.48; p = 0.015), and with tissue 24S-HC (r = 0.4; p = 0.041) and 27-HC (r = 0.46; p = 0.023). CONCLUSION: Arterial intima accumulation of 27-HC and 24S-HC is associated with advanced atherosclerotic disease and systemic inflammatory activity in individuals with severe PAD.

STRETCHY ELECTRONICS. Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles.

Superelastic conducting fibers with improved properties and functionalities are needed for diverse applications. Here we report the fabrication of highly stretchable (up to 1320%) sheath-core conducting fibers created by wrapping carbon nanotube sheets oriented in the fiber direction on stretched rubber fiber cores. The resulting structure exhibited distinct short- and long-period sheath buckling that occurred reversibly out of phase in the axial and belt directions, enabling a resistance change of less than 5% for a 1000% stretch. By including other rubber and carbon nanotube sheath layers, we demonstrated strain sensors generating an 860% capacitance change and electrically powered torsional muscles operating reversibly by a coupled tension-to-torsion actuation mechanism. Using theory, we quantitatively explain the complementary effects of an increase in muscle length and a large positive Poisson's ratio on torsional actuation and electronic properties.

Electron-soliton dynamics in chains with cubic nonlinearity.

In our work, we consider the problem of electronic transport mediated by coupling with solitonic elastic waves. We study the electronic transport in a 1D unharmonic lattice with a cubic interaction between nearest neighboring sites. The electron-lattice interaction was considered as a linear function of the distance between neighboring atoms in our study. We numerically solve the dynamics equations for the electron and lattice and compute the dynamics of an initially localized electronic wave-packet. Our results suggest that the solitonic waves that exist within this nonlinear lattice can control the electron dynamics along the chain. Moreover, we demonstrate that the existence of a mobile electron-soliton pair exhibits a counter-intuitive dependence with the value of the electron-lattice coupling.

Bose-Einstein condensation in diamond hierarchical lattices.

The Bose-Einstein condensation of noninteracting particles restricted to move on the sites of hierarchical diamond lattices is investigated. Using a tight-binding single-particle Hamiltonian with properly rescaled hopping amplitudes, we are able to employ an orthogonal basis transformation to exactly map it on a set of decoupled linear chains with sizes and degeneracies written in terms of the network branching parameter q and generation number n. The integrated density of states is shown to have a fractal structure of gaps and degeneracies with a power-law decay at the band bottom. The spectral dimension d(s) coincides with the network topological dimension d(f) = ln(2q)/ln(2). We perform a finite-size scaling analysis of the fraction of condensed particles and specific heat to characterize the critical behavior of the BEC transition that occurs for q > 2 (d(s) > 2). The critical exponents are shown to follow those for lattices with a pure power-law spectral density, with non-mean-field values for q < 8 (d(s) < 4). The transition temperature is shown to grow monotonically with the branching parameter, obeying the relation 1/T(c) = a + b/(q - 2).