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Acta Crystallographica Section B,... Apr 2024The binary CdYb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral...
The binary CdYb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral units in the Ammann-Kramer-Neri tiling. The unique decoration is found for units with an edge length of 24.1 Å and 3m internal point symmetry. The structural refinement was carried out for two underlying tilings generated by the projection method for 6D space. The difference lies in the location of the origin point which for one tiling is in the vertex and for the second one in the center of the 6D unit cell. The two tilings exhibit mutual duality. The choice of the tiling has a minor effect on the final structural model as both converge to an R factor of ∼11.5%. The main difference is related to the treatment of the Cd4 tetrahedral motif which is either orientationally ordered and aligned with the threefold axis or disordered and modeled as a partially occupied icosahedron. Both models can be presented as a covering by rhombic triacontahedral clusters with identical positions of clusters within rhombohedral units. The shell structure is Tsai-type in the case of the first tiling and Bergman-type for the other.
PubMed: 38441050
DOI: 10.1107/S2052520624000763 -
Acta Crystallographica. Section C,... Mar 2024Beauveriolides, including the main beauveriolide I {systematic name:...
Beauveriolides, including the main beauveriolide I {systematic name: (3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone, CHNO}, are a series of cyclodepsipeptides that have shown promising results in the treatment of Alzheimer's disease and in the prevention of foam cell formation in atherosclerosis. Their crystal structure studies have been difficult due to their tiny crystal size and fibre-like morphology, until now. Recent developments in 3D electron diffraction methodology have made it possible to accurately study the crystal structures of submicron crystals by overcoming the problems of beam sensitivity and dynamical scattering. In this study, the absolute structure of beauveriolide I was determined by 3D electron diffraction. The cyclodepsipeptide crystallizes in the space group I2 with lattice parameters a = 40.2744 (4), b = 5.0976 (5), c = 27.698 (4) Å and β = 105.729 (6)°. After dynamical refinement, its absolute structure was determined by comparing the R factors and calculating the z-scores of the two possible enantiomorphs of beauveriolide I.
Topics: Biological Products; Electrons; Crystallography, X-Ray; Hydrogen Bonding; Cordyceps
PubMed: 38411548
DOI: 10.1107/S2053229624001359 -
Acta Crystallographica. Section E,... Feb 2024The ()-(+)-1-(4-bromo-phen-yl)--[(4-methoxyphen-yl)methyl-idene]ethyl-amine ligand, CHBrNO, (I), was synthesized through the reaction of 4-meth-oxy-anisaldehyde with...
()-(+)-1-(4-Bromo-phen-yl)--[(4-methoxyphen-yl)methyl-idene]ethyl-amine and bis-{()-(+)-1-(4-bromo-phen-yl)--[(4-methoxyphen-yl)methyl-idene]ethyl-amine-κ}di-chlorido-palladium(II).
The ()-(+)-1-(4-bromo-phen-yl)--[(4-methoxyphen-yl)methyl-idene]ethyl-amine ligand, CHBrNO, (I), was synthesized through the reaction of 4-meth-oxy-anisaldehyde with ()-(-)-1-(4-bromo-phen-yl)ethyl-amine. It crystallizes in the ortho-rhom-bic space group 222 belonging to the Sohncke group, featuring a single mol-ecule in the asymmetric unit. The refinement converged successfully, achieving an factor of 0.0508. The Pd com-plex bis-{()-(+)-1-(4-bromo-phen-yl)--[(4-methoxyphen-yl)methyl-idene]ethyl-amine-κ}di-chlorido-pal-ladium(II), [PdCl(CHBrNO)], (II), crystallizes in the monoclinic space group 2 belonging to the Sohncke group, with two mol-ecules in the asymmetric unit. The central atom is tetra-coordinated by two N atoms and two Cl atoms, resulting in a square-planar configuration. The imine moieties exhibit a configuration around the Pd centre, with average Cl-Pd-N angles of approximately 89.95 and 90°. The average distances within the palladium com-plex for the two mol-ecules are ∼2.031 Å for Pd-N and ∼2.309 Å for Pd-Cl.
PubMed: 38333132
DOI: 10.1107/S2056989024000690 -
Scientific Reports Feb 2024Based on the nonlinear algorithmic theory, the R-SVM water source discrimination model and prediction method were established by using the piper qualitatively to compare...
Based on the nonlinear algorithmic theory, the R-SVM water source discrimination model and prediction method were established by using the piper qualitatively to compare the differences between the ionic components and R-type factor approximation indicator input dimensions. Taking the mine water samples of Zhaogezhuang Coal Mine as an example, according to the chemical composition analysis of the water samples from different monitoring points, six indexes of Na, Ca, Mg, Cl, SO and HCO were selected as the discrimination factors. According to the water characteristics of each aquifer and the actual needs of discrimination, the water inrush sources in the mining area were divided into four categories: The goaf water is class I, Ordovician carbonate is class II, Sandstone fracture water from the 13 coal system is class III, and Sandstone fracture water from the 12 coal system is class IV. Taking 56 typical water inrush samples as training samples, 11 groups for prediction samples, establish the input index as typical ion content, output as water source type, using SPSS statistics and MATLAB to realize the R-SVM water source discriminant analysis model, automatically establishing the mapping relationship between the water quality indexes and the evaluation standards, which can achieve the purpose of rapid and accurate discrimination of the water sample data. The results showed that the accuracy of the R-SVM model classification was 90.90% in the verification of the water source discrimination example of Zhaogezhuang mine and the coupled model has high accuracy, good applicability and discriminant ability, and has certain guiding significance for the prevention and control of water damage and the related field work.
PubMed: 38332044
DOI: 10.1038/s41598-024-53877-5 -
The International Journal of Social... Jun 2024This study aimed to meta-analysis the level of internalised stigma experienced by individuals with psychosis worldwide, and the impact of cultural differences, economic... (Meta-Analysis)
Meta-Analysis Review
Systematic review and meta-analysis of internalised stigma and stigma resistance in patients with psychosis: The impact of individualism-collectivism culture and other individual factors.
PURPOSE
This study aimed to meta-analysis the level of internalised stigma experienced by individuals with psychosis worldwide, and the impact of cultural differences, economic status of the studied regions and duration of illness on their levels of internalised stigma. Clinical and individual level factors associated with internalised stigma and stigma resistance were also systematically reviewed.
METHODS
A systematic search of keywords on two scholarly databases were conducted. The individualism index of the countries or regions where the studies were conducted was retrieved from Hofstede's updated measurement of individualism. Economic status of regions was categorised based on their per capita gross national income. Meta-analysis and meta-regression were conducted using the 'metafor' package in R. Factors associated with internalised stigma and stigma resistance were also systematically consolidated.
RESULTS
Seventy-three articles were included in the meta-analysis and the pooled score of both internalised stigma and stigma resistance of individuals with psychosis were within the mild range (2.20 and 2.44, respectively). The meta-regression analysis found high collectivism culture is significantly related to a higher level of internalised stigma. Economic status was not significant. Thirty-five articles were included in the systematic review and clinical, psychological, psychosocial variables, cognition and sociodemographic factors were found to be associated with internalised stigma.
CONCLUSION
Internalised stigma in psychosis is ubiquitous worldwide and high collectivism culture may be related with high internalised stigma. With the presence of multiple individual factors related to internalised stigma, intervention programmes to reduce internalised stigma should consider focussing on both macro- and micro-level factors.
Topics: Humans; Psychotic Disorders; Social Stigma
PubMed: 38279534
DOI: 10.1177/00207640231216924 -
Cureus Dec 2023Hepatic injuries attributable to terbinafine usage are a well-documented yet infrequent phenomenon. This case study details the clinical presentation and management of a...
Hepatic injuries attributable to terbinafine usage are a well-documented yet infrequent phenomenon. This case study details the clinical presentation and management of a 70-year-old Hispanic female, with no previous medical history, subsequently hospitalized for progressive jaundice, right upper quadrant abdominal discomfort, and worsening pruritus. A comprehensive review of her prior records revealed a recent terbinafine prescription for onychomycosis, which she took consistently for five weeks and then self-discontinued four weeks before her current admission. Laboratory tests on admission revealed a cholestatic pattern of liver injury, evident by transaminitis and conjugated hyperbilirubinemia. The R factor used to determine whether a liver injury is hepatocellular or cholestatic was 0.9. Further diagnostic imaging, including abdominal ultrasound, CT of the abdomen, and magnetic resonance cholangiopancreatography, failed to disclose an obstructive pathology, revealing only cholelithiasis and chronic cholecystitis. Therapeutically, the patient was initiated on hydroxyzine to address symptoms of pruritus, and then subsequently underwent a liver biopsy. Histopathologic findings from the biopsy revealed benign hepatic parenchyma demonstrating focal canalicular cholestasis, mild chronic inflammation involving select portal tracts, and chronic lobular inflammation, suggesting terbinafine-induced hepatotoxicity. This case highlights the challenges of diagnosing terbinafine-induced liver injury, emphasizing the need for a high index of clinical suspicion and recognizing the potential for prolonged symptomatic manifestation after drug discontinuation. This article provides valuable insights into the complexities inherent in such diagnoses and significantly enriches a medical provider's approach to diagnosing and treating unexplained liver injuries.
PubMed: 38239534
DOI: 10.7759/cureus.50749 -
Environmental Monitoring and Assessment Jan 2024The study investigates the influence of multispectral satellite data's spatial resolution on land degradation in the Urmodi River Watershed in which Kaas Plateau, a...
The study investigates the influence of multispectral satellite data's spatial resolution on land degradation in the Urmodi River Watershed in which Kaas Plateau, a UNESCO World Heritage site, is located. Specifically, the research focuses on soil erosion and its risk zonation. The study employs Landsat 8 (30-m resolution) and Sentinel-2 (10-m resolution) data to assess soil erosion risk. The Revised Universal Soil Loss Equation (RUSLE) is used to quantify the average annual soil erosion output denoted by (A), by using its factors such as rainfall (R), soil erodibility (K), slope-length (LS), cover management (C), and support practices (P). R-factor was computed from MERRA-2 rainfall data, K-factor was derived from field soil sample-based analysis, LS factor was from Cartosat Digital Elevation Model-based data. The C factor was derived from NDVI of Landsat 8 and Sentinel-2, and the P factor was prepared from LULC derived from Landsat 8, and Sentinel-2 was incorporated in the final integration. The soil erosion hazard map ranged from slight to extremely severe. Remote sensing (RS)-based parameters like Land Use Land Cover (LULC) are derived from the Landsat 8 and Sentine-2 satellite data and used to compute the difference in the final outcome of the integration. The study found similarities in average annual soil loss (A) in plain areas, but differences in final soil erosion risk zone (A) were influenced by LULC map variations due to different cell sizes, P factor, and slope gradient. Notable differences were observed in soil erosion risk categories, particularly in high to very severe zones, with a cumulative difference of 73.85 km. In addition to this, a scatterplot between the final outputs was computed and found the moderate (R = 42.08%) correlation between Landsat 8 and Sentinel-2 imagery-based final average annual soil erosion (A) of RUSLE. The study area encompasses various landforms ranging from the plateau to pediplain, and in such situation, the water-led soil erosion categories vary depending on terrain condition along with its biophysical factors and, hence, need to analyze the need of such factors on the average annual soil erosion quantification. Different spatial resolution has an effect on the final output, and hence, there is a need to track this change at various spatial resolutions. This analysis highlights the significant impact of spatial resolution on land degradation assessment, providing precise identification of surface features and enhancing soil erosion risk zoning accuracy.
Topics: Soil; Rivers; Geographic Information Systems; India; Environmental Monitoring; Conservation of Natural Resources; Models, Theoretical
PubMed: 38233696
DOI: 10.1007/s10661-024-12341-7 -
Environmental Monitoring and Assessment Nov 2023Erosion of soil refers to the process of detaching and transporting topsoil from the land surface by natural forces such as water, wind, and other factors. As a result...
Soil erosion estimation and erosion risk area prioritization using GIS-based RUSLE model and identification of conservation strategies in Jejebe watershed, Southwestern Ethiopia.
Erosion of soil refers to the process of detaching and transporting topsoil from the land surface by natural forces such as water, wind, and other factors. As a result of this process, soil fertility is lost, water bodies' depth is reduced, water turbidity rises, and flood hazard problems, etc. Using a numerical model of erosion rates and erosion risks in the Jejebe watershed of the Baro Akobo basin in western Ethiopia, this study mapped erosion risks to prioritize conservation measures. In this study, the Revised Universal Soil Loss Equation (RUSLE) model was used, which was adapted to Ethiopian conditions. To estimate soil loss with RUSLE, the rainfall erosivity (R) factor was generated by interpolating rainfall data, the soil erodibility (K) factor was derived from the soil map, the topography (LS) factor was determined from the digital elevation model (DEM), cover and management (C) factor derived from the land use/cover data, and conservation practices (P) factor generated from digital elevation model (DEM) and land use/cover data were integrated with remote sensing data and the GIS 10.5 environment. The findings indicated that the watershed annual soil loss varies from nearly 0 on a gentle slope of forest lands to 265.8 t ha year in the very steep slope upper part of the watershed, with a mean annual soil loss of 36.2 t ha year. The total annual soil loss in the watershed is estimated to be around 919,886.5 tons per year. To minimize the amount of soil erosion in the watershed that had been most severely affected, we identified eight conservation strategies that could be implemented. These strategies were based on the participatory watershed development (PWD) principles established by the Ethiopian government and the severity of the erosion in the watershed. The study's findings showed that a GIS-based RUSLE soil erosion assessment model can provide a realistic prediction of the amount of soil loss that will occur in the watershed. This tool can also help identify the priority areas for implementing effective erosion control measures.
Topics: Soil; Soil Erosion; Geographic Information Systems; Ethiopia; Conservation of Natural Resources; Environmental Monitoring; Models, Theoretical; Water
PubMed: 37985507
DOI: 10.1007/s10661-023-12136-2 -
Comparison of polynomial and rational function cornea models for effective dimensionality reduction.Computers in Biology and Medicine Dec 2023This study aims to examine geometric models of the corneal surface that can be used to reduce in reasonable time the dimensionality of datasets of normal anterior...
This study aims to examine geometric models of the corneal surface that can be used to reduce in reasonable time the dimensionality of datasets of normal anterior corneas. Polynomial models (P) like Zernike polynomials (ZP) and spherical harmonic polynomials (SHP) were obvious candidates along with their rational function (R) counterparts, namely Zernike rational functions (ZR) and spherical harmonic rational functions (SHR, new model). Knowing that both SHP and ZR were more accurate than ZP for the modeling of normal and keratoconus corneas, it was expected that both spherical harmonic (SH) models (SHP and SHR) would be more accurate than their Zernike (Z) counterparts (ZP and ZR, respectively), and both rational (R) models (SHR and ZR) more accurate than their polynomial counterparts (SHP and ZP, respectively) for a low dimensional space (coefficient number J < 30). This was the case. The SH factor contributed more to accuracy than the R factor. Considering the corneal processing time as a function of J, P models were processed in quasi-linear time with a quasi-null slope and rational models in polynomial time. Z models were faster than SH models, and increasingly so in their R version. In sum, for corneal dimensionality reduction, SHR is the most accurate model, but its processing time is increasingly prohibitive unless the best coefficient combination is identified beforehand. ZP is the fastest model and is reasonably accurate with normal corneas for exploratory tasks. SHP is the best compromise between accuracy and speed.
Topics: Humans; Corneal Topography; Cornea; Keratoconus; Algorithms; Models, Statistical
PubMed: 37952306
DOI: 10.1016/j.compbiomed.2023.107635 -
Acta Crystallographica. Section D,... Dec 2023Hydrogen (H) atoms are abundant in macromolecules and often play critical roles in enzyme catalysis, ligand-recognition processes and protein-protein interactions....
Hydrogen (H) atoms are abundant in macromolecules and often play critical roles in enzyme catalysis, ligand-recognition processes and protein-protein interactions. However, their direct visualization by diffraction techniques is challenging. Macromolecular X-ray crystallography affords the localization of only the most ordered H atoms at (sub-)atomic resolution (around 1.2 Å or higher). However, many H atoms of biochemical significance remain undetectable by this method. In contrast, neutron diffraction methods enable the visualization of most H atoms, typically in the form of deuterium (H) atoms, at much more common resolution values (better than 2.5 Å). Thus, neutron crystallography, although technically demanding, is often the method of choice when direct information on protonation states is sought. REFMAC5 from the Collaborative Computational Project No. 4 (CCP4) is a program for the refinement of macromolecular models against X-ray crystallographic and cryo-EM data. This contribution describes its extension to include the refinement of structural models obtained from neutron crystallographic data. Stereochemical restraints with accurate bond distances between H atoms and their parent atom nuclei are now part of the CCP4 Monomer Library, the source of prior chemical information used in the refinement. One new feature for neutron data analysis in REFMAC5 is refinement of the protium/deuterium (H/H) fraction. This parameter describes the relative H/H contribution to neutron scattering for hydrogen isotopes. The newly developed REFMAC5 algorithms were tested by performing the (re-)refinement of several entries available in the PDB and of one novel structure (FutA) using either (i) neutron data only or (ii) neutron data supplemented by external restraints to a reference X-ray crystallographic structure. Re-refinement with REFMAC5 afforded models characterized by R-factor values that are consistent with, and in some cases better than, the originally deposited values. The use of external reference structure restraints during refinement has been observed to be a valuable strategy, especially for structures at medium-low resolution.
Topics: Proteins; Deuterium; Models, Molecular; Crystallography, X-Ray; Neutron Diffraction; Hydrogen; Neutrons; Macromolecular Substances
PubMed: 37921806
DOI: 10.1107/S2059798323008793