Miracle-dz/UniFAR-FTUs huggingface dataset:
Dissolution of monoaromatic hydrocarbons into groundwater from gasoline-oxygenate mixtures

The effects of the [open quotes]oxygenate[close quotes] additives methanol and methyl tert-butyl ether (MTBE) on the aqueous solubility of benzene, toluene, ethylbenzene, and xylenes (BTEX) from gasoline were evaluated through equilibrium batch experiments. For a gasoline:water ratio of 1:10 (v/v), up to 15% MTBE or up to 85% methanol in gasoline produced no enhanced BTEX solubility. However, at higher gasoline:water ratios, aqueous methanol concentrations above 10% enhanced BTEX solubility. The initial methanol content of the gasoline and the equilibrating gasoline- to water-phase ratio controlled the aqueous methanol concentration. Partitioning theory and the experimental results were used to calculate aqueous benzene and methanol concentrations in successive batches of fresh groundwater equilibrating with the fuel and subsequent residuals. These successive batches simulated formation of a plume of contaminated groundwater. The front of the plume generated from high-methanol gasoline equilibrating with groundwater at a gasoline:water ratio of more than 1 had high methanol content and elevated BTEX concentrations. Thus, release of high-methanol fuels could have a more serious, initial impact on groundwater than do releases of methanol-free gasoline. 22 refs., 4 figs., 3 tabs.
Dynamics of coarse-grained fluid mixtures: how important is the static structure?

Based on molecular dynamics (MD) computer simulations we investigate the dynamic behaviour of a model complex fluid suspension consisting of large (A) particles (the ‘solute’) immersed in a bath of smaller ‘solvent’ (B) particles. The goal is to identify the effect of systematic simplifications (coarse-graining) of the solvent on typical microscopic time correlation functions characterizing the single-particle and collective dynamics of the solute. As a reference system we employ a binary Lennard–Jones mixture of spherical particles with significant differences in particle sizes (σA>σB) and masses (m A>m B). We then replace the original B particles step by step by a reduced number of larger and heavier particles such that the mass and volume fraction of B particles is kept constant. At each step of coarse-graining, the intermolecular interactions between A particles are chosen such that the static A–A structure of the reference system is preserved. Our MD results indicate that coarse-graining has a profound influence on both the single-particle dynamics as reflected by the self-diffusion constant and the collective dynamics represented by the distinct part of the van Hove time correlation function. The latter holds only at intermediate packing fractions, whereas the collective dynamics turns out to be essentially insensitive to coarse-graining at high packing fractions.
Uremic Sarcopenia and Its Possible Nutritional Approach

Uremic sarcopenia is a frequent condition present in chronic kidney disease (CKD) patients and is characterized by reduced muscle mass, muscle strength and physical performance. Uremic sarcopenia is related to an increased risk of hospitalization and all-causes mortality. This pathological condition is caused not only by advanced age but also by others factors typical of CKD patients such as metabolic acidosis, hemodialysis therapy, low-grade inflammatory status and inadequate protein-energy intake. Currently, treatments available to ameliorate uremic sarcopenia include nutritional therapy (oral nutritional supplement, inter/intradialytic parenteral nutrition, enteral nutrition, high protein and fiber diet and percutaneous endoscopic gastrectomy) and a personalized program of physical activity. The aim of this review is to analyze the possible benefits induced by nutritional therapy alone or in combination with a personalized program of physical activity, on onset and/or progression of uremic sarcopenia.
PEMILIHAN PARAMETER PENGHALUS PADA ESTIMATOR DERET FOURIER DALAM REGRESI NONPARAMETRIK

Given regression function ( ) i i i y g t ε = + , i = 1, 2, . , n with regression curve ( ) i g t and i ε ~ ( ) 2 , 0 ο N . Regression ( ) i g t is assumed to be bounded in function space (0, ) C π . Fourier Series estimator in nonparametric regression is obtained by mimmizing PLS ( ) ( )2 2 1 (2) 1 0 2 ( ) ( ) n i i i n y g t g t dt π λ π − = − + ∑ ∫ . The solution of this optimization yields fourier series estimator is given by 0 1 1 ˆ ˆ ˆ ˆ ( ) ( ) ( ) ( ) cos 2 K k k g t b t a a kt λ λ λ λ = = + + ∑ with 0 1 1 ˆ ˆ ˆ ˆ ˆ ( ) ( ), ( ), ( ), , ( ) 2 K a b a a a λ λ λ λ λ ′   =     K % ( ) 1 1 1 n n y λ − − − ′ ′ = + X X D X % , ( ) 4 4 4 0,0,1 , 2 , , D diag K = K and X is coefficient matrix. Forier series estimator ( ) ĝ t λ % is class of linear estimator in observations y % and it has bias property for regression curve ( ) g t % . Beside that, fourier series estimator ( ) ĝ t λ % is normally distributed if error model has normal distribution. Choice of smothing parameter in fourier series estimator using UBR is given by: ( ) ( ) ( ) ( ) ( ) ( ) 1 1 2 1 2 ( ) ( ) ( ) ( ) ( ) ( ) UBR n y y n trace n trace λ λ λ σ λ λ σ λ λ − − − ′ ′ ′ = − − + + ′ − − − S I S I S S S I S I % % Using trigonometrics and exponential function with n = 50, n = 100, n = 200, 2 0,1 σ = dan, K = 5, K = 20, the simulation study yields that MSE for UBR is less than the CV’s and GCV’s
Analyses of maternal plasma cadmium, lead, and vanadium levels in the diagnosis and severity of late-onset preeclampsia: a prospective and comparative study

Abstract Introduction Cadmium, lead, and vanadium, important pollutants produced from anthropogenic activities, have been suggested to be embryotoxic and fetotoxic in many studies. However, the causes of preeclampsia are little known and heavy metals merit further investigation. We tested whether late-onset preeclampsia (L-PrE) was associated with exposure to these metals. Methods This study was designed to determine maternal plasma cadmium, lead, and vanadium concentrations in women with L-PrE (n = 46) compared with those of normotensive women (n = 46). The concentrations of the metals were measured using inductively coupled plasma-mass spectrometry and compared. Results The groups were matched for maternal age, gestational age, and gravidity (p ≥ 0.05). Vanadium concentrations differed between the groups (p = 0.007). In contrast, there were no significant differences in the concentrations of cadmium and lead between the groups (p ≥ 0.05). There was no difference between the concentrations of the metals in patients with mild (n = 23) and severe (n = 23) preeclampsia in L-PrE (p ≥ 0.05). A significant discriminative role of vanadium for the presence of L-PrE, with a cutoff value of 1.84 µg/L, was found in ROC curve analysis. When the patients with and without small-for-gestational-age infants were compared (n = 12, and n = 80, respectively), it was determined that there were no differences between cadmium, lead, and vanadium concentrations (p ≥ 0.05). Conclusion Lower levels of vanadium might be associated with the development of L-PrE. Our findings require further investigation in other populations.
A South‐to‐South Cultural Adaptation of an Evidence‐Based Parenting Program for Families in the Philippines

Rates of child maltreatment are higher in low‐ and middle‐income countries due to risk factors such as social inequities, economic adversity, and sociocultural norms. Given the evidence showing the effectiveness of parenting interventions to prevent child maltreatment, this study embarked on a cultural adaptation of an evidence‐based parenting program with the eventual goal of integrating it within a nationwide conditional cash transfer program for low‐income Filipino parents with children aged 2–6 years. We document the systematic adaptation of the Parenting for Lifelong Health for Young Children program that was developed and tested in South Africa, for low‐resource Filipino families using the heuristic framework for the cultural adaptation of interventions. We underscore the merits of conducting a multistage top‐down and bottom‐up process that uses a participatory approach among cultural insiders and outsiders to develop a parenting intervention that reflects the contextual realities and cultural values of end users. The adapted program, Masayang Pamilya Para sa Batang Pilipino, is the product of a delicate and deliberate effort to balance Filipino childrearing goals and values with the scientific evidence on components of parenting interventions known to promote positive parenting and prevent child maltreatment.
Natural Polymeric Materials: A Solution to Plastic Pollution from the Agro-Food Sector

Conventional petroleum-derived plastics represent a serious problem for global pollution because, when discarded in the environment, are believed to remain for hundreds of years. In order to reduce dependence on fossil resources, bioplastic materials are being proposed as safer alternatives. Bioplastics are bio-based and/or biodegradable materials, typically derived from renewable sources. Food waste as feedstock represents one of the recent applications in the research field of bioplastics production. To date, several food wastes have been used as raw materials for the production of bioplastics, including mostly fruit and vegetable wastes. The conversion of fruit and vegetable wastes into biomaterials could occur through simple or more complex processes. In some cases, biopolymers extracted from raw biomass are directly manufactured; on the other hand, the extracted biopolymers could be reinforced or used as reinforcing agents and/or natural fillers in order to obtain biocomposites. The present review covers available results on the application of methods used in the last 10 years for the design of biomaterials obtained from formulations made up with both fruits and vegetables by-products. Particular attention will be addressed to the waste pre-treatment, to the bioplastic formulation and to its processing, as well as to the mechanical and physical properties of the obtained materials.
1H and 13C NMR Assignments of Some Green Tea Polyphenols

Complete and unequivocal 1H and 13C NMR assignments for a range of green tea polyphenols [epiafzelechin, catechin, epicatechin, gallocatechin, epigallocatechin, catechin‐3‐O‐gallate, epicatechin‐3‐O‐gallate, gallocatechin‐3‐O‐gallate, epigallocatechin‐3‐O‐gallate and epigallocatechin‐3‐O‐(3′‐O‐methyl)‐gallate] in acetone‐d6 solvent have been achieved using the 2D proton–carbon correlation experiments HMQC and HMBC and also 1D NOE difference spectroscopy.
A computer simulation method for the calculation of chemical potentials of liquids and solids using the bicanonical ensemble

We present a method for the calculation of the chemical potential of a liquid or solid using molecular dynamics or Monte Carlo computer simulations of the material. Like several previously presented methods, it is based on the insertion and deletion of particles from the system. It is based on what we call a ‘‘bicanonical ensemble,’’ which is an equilibrium statistical mechanical ensemble characterized by a temperature T and a volume V and in which all systems have either N or N−1 particles. The chemical potential is simply related to the fraction of the systems of the ensemble that have N particles. It is possible to construct algorithms, combining either molecular dynamics motion or Monte Carlo moves with the insertion and deletion of particles, such that the set of states generated by the algorithm constitute a Markov chain whose stationary distribution is that of the bicanonical ensemble. The key to the success of the method is a feature that leads to a high success rate for the insertion and deletion.
Systematic XPS studies of metal oxides, hydroxides and peroxides

The results of a systematic XPS study, under high controlled conditions, of different basic oxides of transition metals, alkali and alkaline-earth metals are presented; the XPS data of some hydroxides and peroxides are also reported. Variations of the O 1s binding energies are analysed and one point of interest is the large binding energy scale obtained for O 1s peaks all associated with a ‘‘2− ’’ formal charge. Through extended Huckel theory-tight binding (EHT-TB) calculations, attempts are made to rationalize the observed variations. The results illustrate the significant differences between real charges on oxygen atoms in transition metal and alkaline-earth oxides.
Characteristics of chemically vapor deposited TiN films prepared using tetrakis-ethylmethyl-amido-titanium

Low pressure chemical vapor deposition of TiN was studied with tetrakis-ethylmethyl-amido titanium (TEMAT) in a cold-wall-type vertical flow reactor with helium or ammonia. Thermal decomposition of the precursor under helium atmosphere yielded TiN films at substrate temperatures of 250 °C. On the contrary, the reaction of TEMAT with ammonia occurred even at 100 °C. The film growth rate increased with increasing deposition temperature and precursor mole fraction. However, deposition rate was greatly reduced in the system of ammonia/TEMAT compared to thermal decomposition probably due to a vigorous gas phase reaction in the latter case. For the case of thermal decomposition, the growth rate levels off at 325 °C and this behavior has been interpreted as a transition from surface reaction to gas phase mass transfer control. The resistivity of the films deposited under similar conditions decreased with increasing thickness. It was found that higher deposition temperature and ammonia addition produced films of .
A PolyQ Membrane Protein of Vibrio cholerae Acts as the Receptor for Phage Infection

Receptor recognition and binding by bacteriophage are the first step for its infection of bacterial cells. In this study, we found the Vibrio cholerae subtyping phage VP1 uses a polyQ protein named VcpQ (V. cholerae polyQ protein) as the receptor for VP1 infection. ABSTRACT Bacteriophage VP1 is a typing phage used for the phage subtyping of Vibrio cholerae O1 biotype El Tor, but the molecular mechanisms of its receptor recognition and the resistance of its host to infection are mostly unknown. In this study, we aimed to identify the host receptor and its role in resistance in natural VP1-resistant strains. Generating spontaneous resistance mutations and genome sequencing mutant strains found the polyQ protein VcpQ, which carries 46 glutamine residues in its Q-rich region, to be responsible for infection by VP1. VcpQ is a membrane protein and possibly forms homotrimers. VP1 adsorbed to V. cholerae through VcpQ. Sequence comparisons showed that 72% of natural VP1-resistant strains have fewer glutamines in the VcpQ Q-rich stretch than VP1-sensitive strains. This difference did not affect the membrane location and oligomer of VcpQ but abrogated VP1 adsorption. These mutant VcpQs did not recover VP1 infection sensitivity in a V. cholerae strain with vcpQ deleted. Our study revealed that the polyQ protein VcpQ is responsible for the binding of VP1 during its infection of V. cholerae and that glutamine residue reduction in VcpQ affects VP1 adsorption to likely be the main cause of VP1 resistance in natural resistant strains. The physiological functions of this polyQ protein in bacteria need further clarification; however, mutations in the polyQ stretch may endow V. cholerae with phage resistance and enhance survival against VP1 or related phages. IMPORTANCE Receptor recognition and binding by bacteriophage are the first step for its infection of bacterial cells. In this study, we found the Vibrio cholerae subtyping phage VP1 uses a polyQ protein named VcpQ (V. cholerae polyQ protein) as the receptor for VP1 infection. Our study reveals the receptor’s recognition of phage VP1 during its adsorption and the VP1 resistance mechanism of the wild resistant V. cholerae strains bearing the mutagenesis in the receptor VcpQ. These mutations may confer the survival advantage on these resistant strains in the environment containing VP1 or its similar phages.
Origin and Spread of the Dengue Virus Type 1, Genotype V in Senegal, 2015–2019

Dengue virus (DENV) is the most widespread arthropod-borne virus, with the number and severity of outbreaks increasing worldwide in recent decades. Dengue is caused by genetically distinct serotypes, DENV-1–4. Here, we present data on DENV-1, isolated from patients with dengue fever during an outbreak in Senegal and Mali (Western Africa) in 2015–2019, that were analyzed by sequencing the envelope (E) gene. The emergence and the dynamics of DENV-1 in Western Africa were inferred by using maximum likelihood and Bayesian methods. The DENV-1 grouped into a monophyletic cluster that was closely related to those from Southeast Asia. The virus appears to have been introduced directly into Medina Gounass (Suburb of Dakar), Senegal (location probability = 0.301, posterior = 0.76). The introduction of the virus in Senegal occurred around 2014 (95% HPD = 2012.88–2014.84), and subsequently, the virus moved to regions within Senegal (e.g., Louga and Fatick), causing intense outbreaks in the subsequent years. The virus appears to have been introduced in Mali (a neighboring country) after its introduction in Senegal. In conclusion, we present evidence that the outbreak caused by DENV-1 in urban environments in Senegal and Mali after 2015 was caused by a single viral introduction from Asia.
CD47 promotes T-cell lymphoma metastasis by upregulating AKAP13-mediated RhoA activation.

CD47, a 50 kDa transmembrane protein, facilitates integrin-mediated cell adhesion and inhibits cell engulfment by phagocytes. Since CD47 blocking promotes engulfment of cancer cells by macrophages, it is important to clarify the mechanism of CD47 signaling in order to develop treatments for diseases involving CD47-overexpressing cancer cells, including breast cancer and lymphoma. Here, we show that CD47 plays an essential role in T-cell lymphoma metastasis by upregulating basal RhoA activity independent of its anti-phagocytic function. CD47 interacts with AKAP13, a RhoA-specific guanine nucleotide exchange factor (GEF), and facilitates AKAP13-mediated RhoA activation. Our study shows that CD47 has a novel function on the AKAP13-RhoA axis and suggests that CD47-AKAP13 interaction would be a novel target for T-cell lymphoma treatment.
Polymer‐Assisted Hydrothermal Synthesis of Single‐Crystalline Tetragonal Perovskite PbZr0.52Ti0.48O3 Nanowires

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A comprehensive drug repurposing study for COVID19 treatment: novel putative dihydroorotate dehydrogenase inhibitors show association to serotonin-dopamine receptors

Dihydroorotate dehydrogenase (DHODH) is a key enzyme required for de novo pyrimidine synthesis and it is suggested as a target for COVID19 treatment due to high pyrimidine demand by the virus replication in the infected host cells as well as its proven effect of blocking of cytokine release by the immune cells to prevent inflammation leading to acute respiratory distress. There are a number of clinical trials underway for COVID19 treatment using DHODH inhibitors; however, there are only a small number of known DHODH antagonists available for testing. Here, we have applied a methodology to identify DHODH antagonist candidates, and compared them using in silico target prediction tools. A large set of 7900 FDA-approved and clinical stage drugs obtained from DrugBank were docked against 20 different structures DHODH available in PDB. Drugs were eliminated according to their predicted affinities by Autodock Vina. About 28 FDA-approved and 79 clinical trial ongoing drugs remained. The mode of interaction of these molecules was analyzed by repeating docking using Autodock 4 and DS Visualiser. Finally, the target region predictions of 28 FDA-approved drugs were determined through PASS and SwissTargetPrediction tools. Interestingly, the analysis of in silico target predictions revealed that serotonin-dopamine receptor antagonists could also be potential DHODH inhibitors. Our candidates shared a common attribute, a possible interaction with serotonin-dopamine receptors as well as other oxidoreductases, like DHODH. Moreover, the Bruton Tyrosine Kinase-inhibitor acalabrutunib and serotonin-dopamine receptor inhibitor drugs on our list have been found in the literature that have shown to be effective against Sars-CoV-2, while the path of activity is yet to be identified. Identifying an effective drug that can suppress both inflammation and virus proliferation will play a crucial role in the treatment of COVID. Therefore, we suggest experimental investigation of the 28 FDA-approved drugs on DHODH activity and Sars-CoV-2 virus proliferation. Those who are found experimentally effective can play an important role in COVID19 treatment. Moreover, we suggest investigating COVID19 case conditions in patients using schizophrenia and depression drugs.
A unified genotypic classification of infectious bursal disease virus based on both genome segments

ABSTRACT Infectious bursal disease virus (IBDV) of chickens is a birnavirus with a bi-segmented double-stranded RNA genome, the segments designated as A and B. We performed phylogenetic analysis using a 366-bp fragment of segment A (nt 785–1150) and a 508-bp fragment of segment B (nt 328–835) of IBDV. A total of 463 segment A and 434 segment B sequences from GenBank, including the sequences of eight recent Bangladeshi isolates, were used in the analysis. The analysis revealed eight genogroups of segment A under serotype 1, designated as A1 (classical), A2 (US antigenic variant), A3 (very virulent), A4 (dIBDV), A5 (atypical Mexican), A6 (atypical Italian), A7 (early Australian) and A8 (Australian variant), and a single genogroup under serotype 2, designated as A0. On the other hand, segment B could be categorized into five genogroups irrespective of serotype, these being B1 (classical-like), B2 (very virulent-like), B3 (early Australian-like), B4 (Polish & Tanzanian) and B5 (Nigerian). Segment B of serotype 2 strains clustered within genogroup B1. With the bi-segmented genome of IBDV, these differences would allow for a total of 45 possible assortments. Based on the combinations of segment A and segment B genogroups observed in 463 IBDV strains, a total of 15 genotypes could be recognized. Recent Bangladeshi IBDV strains, isolated in 2016, appeared to be segment reassortants having segment A of genogroup A3 (very virulent) and segment B of genogroup B3 (early Australian-like). An extended system of nomenclature of IBDV strains is proposed.