Effects of polydispersity on the phase coexistence diagrams in multiblock copolymers with Laser block length distribution

Phase behavior of AB-multiblock copolymer melts which consists of chains with Laser distribution of A and B blocks have been investigated in the framework of the mean-field theory, where the polydispersity of copolymer is a function of two parameters K and M. The influence of the Laser distribution on higher order correlation functions (up to sixth order) are computed for various values of K and M, and their contributions on the phase diagrams and phase coexistence are presented. It is shown that, with increasing polydispersity (decreasing K and increasing M) the transition lines of all phases shift upwards, consequently polydispersity destabilize the system.Comment: 15 pages, Late

Bioinformatics analysis of calcium-dependent protein kinase 4 (CDPK4) as Toxoplasma gondii vaccine target

Objectives Toxoplasma gondii (T. gondii), an obligate intracellular apicomplexan parasite, could affect numerous warm-blooded animals, such as humans. Calcium-dependent protein kinases (CDPKs) are essential Ca2+ signaling mediators and participate in parasite host cell egress, outer membrane motility, invasion, and cell division. Results Several bioinformatics online servers were employed to analyze and predict the important properties of CDPK4 protein. The findings revealed that CDPK4 peptide has 1158 amino acid residues with average molecular weight (MW) of 126.331 KDa. The aliphatic index and GRAVY for this protein were estimated at 66.82 and - 0.650, respectively. The findings revealed that the CDPK4 protein comprised 30.14 and 34.97 alpha-helix, 59.84 and 53.54 random coils, and 10.02 and 11.49 extended strand with SOPMA and GOR4 tools, respectively. Ramachandran plot output showed 87.87, 8.40, and 3.73 of amino acid residues in the favored, allowed, and outlier regions, respectively. Also, several potential B and T-cell epitopes were predicted for CDPK4 protein through different bioinformatics tools. Also, antigenicity and allergenicity evaluation demonstrated that this protein has immunogenic and non-allergenic nature. This paper presents a basis for further studies, thereby provides a fundamental basis for the development of an effective vaccine against T. gondii infection

Hierarchy of piecewise non-linear maps with non-ergodicity behavior

We study the dynamics of hierarchy of piecewise maps generated by one-parameter families of trigonometric chaotic maps and one-parameter families of elliptic chaotic maps of $\mathbf{cn}$ and $\mathbf{sn}$ types, in detail. We calculate the Lyapunov exponent and Kolmogorov-Sinai entropy of the these maps with respect to control parameter. Non-ergodicity of these piecewise maps is proven analytically and investigated numerically . The invariant measure of these maps which are not equal to one or zero, appears to be characteristic of non-ergodicity behavior. A quantity of interest is the Kolmogorov-Sinai entropy, where for these maps are smaller than the sum of positive Lyapunov exponents and it confirms the non-ergodicity of the maps.Comment: 18 pages, 8 figure

Path-dependency of energy decomposition analysis & the elusive nature of bonding

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with the D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked

Global, regional, and national incidence, prevalence, and mortality of HIV, 1980–2017, and forecasts to 2030, for 195 countries and territories: a systematic analysis for the Global Burden of Diseases, Injuries, and Risk Factors Study 2017

Background Understanding the patterns of HIV/AIDS epidemics is crucial to tracking and monitoring the progress of prevention and control efforts in countries. We provide a comprehensive assessment of the levels and trends of HIV/AIDS incidence, prevalence, mortality, and coverage of antiretroviral therapy (ART) for 1980–2017 and forecast these estimates to 2030 for 195 countries and territories. Methods We determined a modelling strategy for each country on the basis of the availability and quality of data. For countries and territories with data from population-based seroprevalence surveys or antenatal care clinics, we estimated prevalence and incidence using an open-source version of the Estimation and Projection Package—a natural history model originally developed by the UNAIDS Reference Group on Estimates, Modelling, and Projections. For countries with cause-specific vital registration data, we corrected data for garbage coding (ie, deaths coded to an intermediate, immediate, or poorly defined cause) and HIV misclassification. We developed a process of cohort incidence bias adjustment to use information on survival and deaths recorded in vital registration to back-calculate HIV incidence. For countries without any representative data on HIV, we produced incidence estimates by pulling information from observed bias in the geographical region. We used a re-coded version of the Spectrum model (a cohort component model that uses rates of disease progression and HIV mortality on and off ART) to produce age-sex-specific incidence, prevalence, and mortality, and treatment coverage results for all countries, and forecast these measures to 2030 using Spectrum with inputs that were extended on the basis of past trends in treatment scale-up and new infections. Findings Global HIV mortality peaked in 2006 with 1·95 million deaths (95% uncertainty interval 1·87–2·04) and has since decreased to 0·95 million deaths (0·91–1·01) in 2017. New cases of HIV globally peaked in 1999 (3·16 million, 2·79–3·67) and since then have gradually decreased to 1·94 million (1·63–2·29) in 2017. These trends, along with ART scale-up, have globally resulted in increased prevalence, with 36·8 million (34·8–39·2) people living with HIV in 2017. Prevalence of HIV was highest in southern sub-Saharan Africa in 2017, and countries in the region had ART coverage ranging from 65·7% in Lesotho to 85·7% in eSwatini. Our forecasts showed that 54 countries will meet the UNAIDS target of 81% ART coverage by 2020 and 12 countries are on track to meet 90% ART coverage by 2030. Forecasted results estimate that few countries will meet the UNAIDS 2020 and 2030 mortality and incidence targets. Interpretation Despite progress in reducing HIV-related mortality over the past decade, slow decreases in incidence, combined with the current context of stagnated funding for related interventions, mean that many countries are not on track to reach the 2020 and 2030 global targets for reduction in incidence and mortality. With a growing population of people living with HIV, it will continue to be a major threat to public health for years to come. The pace of progress needs to be hastened by continuing to expand access to ART and increasing investments in proven HIV prevention initiatives that can be scaled up to have population-level impact

Collective interactions among organometallics are exotic bonds hidden on lab shelves

Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Research Chairs Program; Ministry of Education, Youth and Sports of the Czech Republic [LM2018140]; Spanish MICINN [PGC2018-095953-B-I00]; National Science Centre, Poland [2020/39/B/ST4/02022

Reply to: on the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

Ministry of Education, Youth and Sports of the Czech Republic [e-INFRA CZ LM2018140]; PLGrid (HPC Centers: ACK Cyfronet AGH) [PLG/2022/016057]; Spanish MICINN [PID2021-122763NB-I00]; National Science Centre, Poland [2020/39/B/ST4/02022]; Natural Sciences and Engineering Research Council of Canada (NSERC); Canada Research Chairs Progra

The permeability and selectivity of nanocomposite membrane of PEBAx 1657/PEI/SiO2 for separation of CO2, N2, O2, CH4 gases: A data set

The poly ether-block-amide (PEBAx)/Poly-ether-imide (PEI)/SiO2 nanocomposite membranes were fabricated using the solution casting method and utilized for separation of N2, O2, CH4, and CO2 gases. The effect of SiO2 nanoparticles loading on permeability and selectivity of gases using the nanocomposite membranes was tested. The data showed that the permeability of the gases increased with increasing SiO2 nanoparticle content. dBy adding SiO2 nanoparticles (10 wt%), the permeability of N2, O2, CH4, and CO2 gases elevated from 0.39, 1, 1.83 and 11.1 to 2.01, 1.95, 2.98 and 19.83 Barrer unit, respectively (at a pressure of 2 Bar). In contrast, with increasing SiO2 content the selectivity of the studied gases decreased. The morphology, crystallinity and the functional groups of the fabricated membranes were evaluated using scanning electron microscopy (SEM), X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR) techniques. The data presented confirm the influence of the nanoparticles on the membrane structure and thus on the permeability and selectivity of the membranes