NMR Characterization of Nanoscale Surface Patterning in Mixed Ligand Nanoparticles.

Spontaneous phase separation in binary mixed ligand shells is a proposed strategy to create patchy nanoparticles. The surface anisotropy, providing directionality along with interfacial properties emerging from both ligands, is highly desirable for targeted drug delivery, catalysis, and other applications. However, characterization of phase separation on the nanoscale remains quite challenging. Here we have adapted solid-state 1H spin diffusion NMR experiments designed to detect and quantify spatial heterogeneity in polymeric materials to nanoparticles (NPs) functionalized with mixed short ligands. Janus NPs and physical mixtures of homoligand 3.5 nm diameter ZrO2 NPs, with aromatic (phenylphosphonic acid, PPA) and aliphatic (oleic acid, OA) ligands, were used to calibrate the 1H spin diffusion experiments. The Janus NPs, prepared by a facile wax/water Pickering emulsion method, and mixed ligand NPs, produced by ligand exchange, both with 1:1 PPA:OA ligand compositions, display strikingly different solvent and particle-particle interactions. 1H spin diffusion NMR experiments are most consistent with a lamellar surface pattern for the mixed ligand ZrO2 NPs. Solid-state 1H spin diffusion NMR is shown to be a valuable additional characterization tool for mixed ligand NPs, as it not only detects the presence of nanoscale phase separation but also allows measurement of the domain sizes and geometries of the surface phase separation.

An approach to fill in missing data from satellite imagery using data-intensive computing and DINEOF.

This paper proposes an approach to fill in missing data from satellite images using data-intensive computing platforms. The proposed approach merges satellite imagery from diverse sources to reduce the impact of the holes in images that result from acquisition conditions: occlusion, the satellite trajectory, sunlight, among others. The amount of computation effort derived from the use of large high-resolution images is addressed by data-intensive computing techniques that assume an underlying cluster architecture. As a start, satellite data from the region of study are automatically downloaded; then, data from different sensors are corrected and merged to obtain an orthomosaic; finally, the orthomosaic is split into user-defined segments to fill in missing data, and filled segments are assembled to produce an orthomosaic with a reduced amount of missing data. As a proof of concept, the proposed data-intensive approach was implemented to study the concentration of chlorophyll at the Mexican oceans by merging data from MODIS-TERRA, MODIS-AQUA, VIIRS-SNPP, and VIIRS-JPSS-1 sensors. The results revealed that the proposed approach produces results that are similar to state-of-the-art approaches to estimate chlorophyll concentration but avoid memory overflow with large images. Visual and statistical comparison of the resulting images revealed that the proposed approach provides a more accurate estimation of chlorophyll concentration when compared to the mean of pixels method alone.

Amazonian cacao-clone nibs discrimination using NIR spectroscopy coupled to naïve Bayes classifier and a new waveband selection approach.

Near-Infrared Spectroscopy (NIRS) has shown to be helpful in the study of rice, tea, cocoa, and other foods due to its versatility and reduced sample treatment. However, the high complexity of the data produced by NIR sensors makes necessary pre-treatments such as feature selection techniques that produce compact profiles. Supervised and unsupervised techniques have been tested, creating different subsets of features for classification, which affect the performance of the classifiers based on such compact profiles. In this sense, we propose and test a new covering array feature selection (CAFS) algorithm coupled to the naïve Bayes classifier (NBC) to discriminate among Amazonian cacao nibs from six cacao clones. The CAFS wrapper approach looks for the wavebands that maximize the F1-score, and then, are more relevant for classification. For this purpose, cacao pods of six varieties were collected, and their grains were extracted and processed (fermented, dried, roasted, and milled) to obtain cacao nibs. Then from each clone NIR spectral profiles in the range of 1100-2500 nm were extracted, and relevant wavebands were selected using the proposed CAFS algorithm. For comparison, two standard feature selection techniques were implemented the multi-cluster feature selection MCFS and the eigenvector centrality feature selection ECFS. Then, based on the different selected variables, three NBCs were built and compared among them through statistical metrics. The results showed that using the wavebands selected by CAFS, the NBC performed an average accuracy of 99.63%; being this superior to the 94.92% and 95.79% for ECFS and MCFS respectively. These results showed that the wavebands selected by the proposed CAFS algorithm allowed obtaining a better fit concerning other feature selection methods reported in the literature.

Effect of the π-bridge on the light absorption and emission in push-pull coumarins and on their supramolecular organization.

A family of eight π-extended push-pull coumarins with cross-conjugated (amide) and directly conjugated (p-phenylene, alkyne, alkene) bridges were synthesized through a convergent strategy. Using an experimentally calibrated computational protocol, their UV-Visible light absorption and emission spectra in solution were investigated. Remarkably, amide-, alkyne- and alkene-bridges undergo comparable vertical excitations. The different nature of these bridges manifests during excited-state relaxation and fluorescence. We predict that these molecules can serve as building blocks for p-type semiconductors with low reorganization energies, below 0.2 eV. Since solid-state self-assembly is crucial for this application, we examined the effect of the π-bridge over the supramolecular organization in this family of compounds to determine if stacking prevails in these π-extended coumarin derivatives. Amide and alkyne spacers allow coplanar conformations which crystallize readily; p-phenylene hinders planarity yet allows facile crystallization; alkene-bridged molecules eluded all crystallization attempts. All the crystals obtained feature dense face-to-face π-stacking with 3.5-3.7 Å interlayer distances, expected to facilitate charge transfer processes in the solid state.

Neither ant dominance nor abundance explain ant-plant network structure in Mexican temperate forests.

BACKGROUND: Ant-plant mutualistic networks tend to have a nested structure that contributes to their stability, but the ecological factors that give rise to this structure are not fully understood. Here, we evaluate whether ant abundance and dominance hierarchy determine the structure of the ant-plant networks in two types of vegetation: oak and grassland, in two temperate environments of Mexico: Flor del Bosque State Park (FBSP) and La Malinche National Park (MNP). We predicted that dominant and abundant ant species make up the core, and submissives, the periphery of the network. We also expected a higher specialization level in the ant trophic level than in plant trophic level due to competition among the ant species for the plant-derived resources. METHODS: The ant-plant interaction network was obtained from the frequency of ant-plant interactions. We calculated a dominance hierarchy index for the ants using sampling with baits and evaluated their abundance using pitfall traps. RESULTS: In MNP, the Formica spp. species complex formed the core of the network (in both the oak forest and the grassland), while in FBSP, the core species were Prenolepis imparis (oak forest) and Camponotus rubrithorax (grassland). Although these core species were dominant in their respective sites, they were not necessarily the most dominant ant species. Three of the four networks (oak forest and grassland in FBSP, and oak forest in MNP) were nested and had a higher number of plant species than ant species. Although greater specialization was observed in the ant trophic level in the two sites and vegetations, possibly due to competition with the more dominant ant species, this was not statistically significant. In three of these networks (grassland and oak forest of MNP and oak forest of FBSP), we found no correlation between the dominance hierarchy and abundance of the ant species and their position within the network. However, a positive correlation was found between the nestedness contribution value and ant dominance hierarchy in the grassland of the site FBSP, which could be due to the richer ant-plant network and higher dominance index of this community. CONCLUSIONS: Our evidence suggests that ant abundance and dominance hierarchy have little influence on network structure in temperate ecosystems, probably due to the species-poor ant-plant network and a dominance hierarchy formed only by the presence of dominant and submissive species with no intermediate dominant species between them (absence of gradient in hierarchy) in these ecosystems.

Coexistence of Fragile-X Syndrome, 8p23.1 Deletion, and Balanced Translocation t(7;10)(p10;q24) in a Single Family.

Aims: Fragile-X syndrome (FXS) is the most common inherited form of intellectual disability; it is caused by an abnormal CGG-repeat expansion at the FMR1 gene. However, a few cases of girls with mutations in the FMR1 gene have been reported in the literature. In this study, we describe the clinical and genetic assessment of a family who exhibits the unusual coexistence of FXS, an 8p23.1 deletion, and balanced translocation t(7;10)(p10;q24) in multiple members, including a symptomatic girl with FXS. Materials and Methods: All of the family members underwent comprehensive clinical and neurological examinations. All members of the family were also molecularly diagnosed using a combination of fluorescent-polymerase chain reaction (PCR), Triplet Repeat Primed-PCR, capillary electrophoresis, and karyotyping. Results: We identified a male proband and a female patient that presented with the craniofacial characteristics of FXS, neuropsychomotor developmental delay, speech delay, intellectual deficit, and a positive molecular diagnosis of FXS. Interestingly, the female patient presented with a severe phenotype also associated with the presence of 8p23.1 deletion, while the proband patient presented a balanced translocation t(7;10)(p10;q24). Moreover, we detected multiple carriers of the FXS premutation in the family. Conclusions: To our knowledge, we describe for the first time the simultaneous occurrence of FXS and an 8p23.1 deletion and their possible synergistic effects on the phenotype of a female patient. Moreover, we describe the coexistence of FXS, an 8p23.1 deletion, and a balanced translocation t(7;10)(p10;q24) in the same family.

A computational model of ESAT-6 complex in membrane.

One quarter of the world's population are infected by Mycobacterium tuberculosis (Mtb), which is a leading death-causing bacterial pathogen. Recent evidence has demonstrated that two virulence factors, ESAT-6 and CFP-10, play crucial roles in Mtb's cytosolic translocation. Many efforts have been made to study the ESAT-6 and CFP-10 proteins. Some studies have shown that ESAT-6 has an essential role in rupturing phagosome. However, the mechanisms of how ESAT-6 interacts with the membrane have not yet been fully understood. Recent studies indicate that the ESAT-6 disassociates with CFP-10 upon their interaction with phagosome membrane, forming a membrane-spanning pore. Based on these observations, as well as the available structure of ESAT-6, ESAT-6 is hypothesized to form an oligomer for membrane insertion as well as rupturing. Such an ESAT-6 oligomer may play a significant role in the tuberculosis infection. Therefore, deeper understanding of the oligomerization of ESAT-6 will establish new directions for tuberculosis treatment. However, the structure of the oligomer of ESAT-6 is not known. Here, we proposed a comprehensive approach to model the complex structures of ESAT-6 oligomer inside a membrane. Several computational tools, including MD simulation, symmetrical docking, MM/PBSA, are used to obtain and characterize such a complex structure. Results from our studies lead to a well-supported hypothesis of the ESAT-6 oligomerization as well as the identification of essential residues in stabilizing the ESAT-6 oligomer which provide useful insights for future drug design targeting tuberculosis. The approach in this research can also be used to model and study other cross-membrane complex structures.

Revealing the mechanism of SARS-CoV-2 spike protein binding with ACE2.

A large population in the world has been infected by COVID-19. Understanding the mechanisms of Severe Acute Respiratory Syndrome CoronaVirus 2 (SARS-CoV-2) is important for management and treatment of the COVID-19. When it comes to the infection process, one of the most important proteins in SARS-CoV-2 is the spike (S) protein, which is able to bind to human Angiotensin-Converting Enzyme 2 (ACE2) and initializes the entry of the host cell. In this study, we implemented multi-scale computational approaches to study the electrostatic features of the interfaces of the SARS-CoV-2 S protein Receptor Binding Domain (RBD) and ACE2. The simulations and analyses were performed on high-performance computing resources in Texas Advanced Computing Center (TACC). Our study identified key residues on the SARS-CoV-2, which can be used as targets for future drug design. The results shed lights on future drug design and therapeutic targets for COVID-19.

Mexico ants: incidence and abundance along the Nearctic-Neotropical interface.

Mexico is one of the most biodiverse countries in the world, with an important proportion of endemism mainly because of the convergence of the Nearctic and Neotropical biogeographic regions, which generate great diversity and species turnover at different spatial scales. However, most of our knowledge of the Mexican ant biota is limited to a few well-studied taxa, and we lack a comprehensive synthesis of ant biodiversity information. For instance, most of the knowledge available in the literature on Mexican ant fauna refers only to species lists by states, or is focused on only a few regions of the country, which prevents the study of several basic and applied aspects of ants, from diversity and distribution to conservation. Our aims in this data paper are therefore (1) to compile all the information available regarding ants across the Mexican territory, and (2) to identify major patterns in the gathered data set and geographic gaps in order to direct future sampling efforts. All records were obtained from raw data, including both unpublished and published information. After exhaustive filtering and updating information and synonyms, we compiled a total of 21,731 records for 887 ant species distributed throughout Mexico from 1894 to 2018. These records were concentrated mainly in the states of Chiapas (n = 6,902, 32.76%) and Veracruz de Ignacio de la Llave (n = 4,329, 19.92%), which together comprise half the records. The subfamily with the highest number of records was Myrmicinae (n = 10,458 records, 48.12%), followed by Formicinae (n = 3,284, 15.11%) and Ponerinae (n = 1,914, 8.8%). Most ant records were collected in the Neotropical region of the country (n = 12,646, 58.19%), followed by the Mexican transition zone (n = 5,237, 24.09%) and the Nearctic region (n = 3,848, 17.72%). Native species comprised 95.46% of the records (n = 20,745). To the best of our knowledge, this is the most complete data set available to date in the literature for the country. We hope that this compilation will encourage researchers to explore different aspects of the population and community research of ants at different spatial scales, and to aid in the establishment of conservation policies and actions. There are no copyright restrictions. Please cite this data paper when using its data for publications or teaching events.

Factores cognitivos predictivos de adherencia terapéutica en personas con sobrepeso y obesidad / Cognitive factors predicting therapeutic adherence in people with overweight and obesity

Resumen La falta de adherencia al tratamiento (ADT) en personas con enfermedades crónicas puede fluctuar entre 40 y 75%. Dos tercios de los pacientes con obesidad bajo tratamiento recuperan el peso perdido tras un año, y casi todos a los cinco años, lo que se asocia con la falta de ADT. Esta refiere a un fenómeno multidimensional que supone la acción recíproca de diversos factores, y entre ellos los relativos al paciente. Supuesto que dio paso al surgimiento de los modelos socio-cognitivos de la ADT. El objetivo del presente trabajo fue identificar qué factores de tres diferentes modelos (Teoría de la conducta planeada [TCP], Creencias en salud y el de Wallston) pueden predecir la ADT de pacientes con sobrepeso u obesidad. Participaron 118 adultos, con edad promedio de 52.0 años (DE = 19.0), quienes estaban bajo tratamiento farmacológico y completaron tres cuestionarios, cada uno relativo a los modelos evaluados, y otro más referente a ADT. De los 13 factores, solo uno (Actitudes, del modelo de TCP) mostró capacidad para predecir la ADT (t = 2.75, ß = .26, p < .01). Por tanto, en el caso del sobrepeso u obesidad resulta necesario proponer modelos que reflejen mejor los aspectos que subyacen a la ADT.

Abstract The lack of adherence to treatment (ADT) in people with chronic diseases range from 40 to 75%. Two thirds of the patients with obesity under treatment recover the weight lost after one year, and almost all of them after five years, which is associated with the lack of ADT. Adherence refers to a multidimensional phenomenon that involves the reciprocal action of several factors, including those related to the patient. Assumption that triggered the first socio-cognitive models of ADT. The aim of the present work was to identify which factors of three different models (Theory of the planned behavior [TPB], Beliefs in health, and the one of Wallston) can predict the ADT of patients with overweight or obesity. A total of 118 adults participated, with an average age of 52.0 years (SD = 19.0), who were under pharmacological treatment and completed three questionnaires, each one related to the models evaluated, and another one related to ADT. Of the 13 factors, only one (attitudes, from the TPB model) showed ability to predict ADT (t = 2.75, ß = .26, p < .01). Therefore, for overweight and obesity it is necessary to propose models that can reflect better the differences that underlie the ADT.

Effect of agricultural land-use change on ant dominance hierarchy and food preferences in a temperate oak forest.

BACKGROUND: The discovery-dominance trade-off is the inverse relationship between the ability of a species to discover resources and the species' dominance of those resources; a paradigm used to explain species coexistence in ant communities dependent on similar resources. However, factors such as stress (e.g., temperature) or disturbance (e.g., removal of biomass) associated with the change in land use, can modify this trade-off. Here, we aimed to determine the potential effects of land use change on dominance hierarchy, food preferences and on the discovery-dominance trade-off. METHODS: An experiment with baits was used to investigate the dominance hierarchies of ant communities in a temperate mountain habitat in central Mexico. We evaluated the dominance index (DI), food preferences and discovery-dominance trade-offs of ants inhabiting two types of vegetation: a native oak forest and agricultural land resulting from agricultural land use and grazing. RESULTS: The ant communities in both environments were comprised of three species of ants (Monomorium minimum, Myrmica mexicana, and Camponotus picipes pilosulus), four morphospecies (Pheidole sp.1 and Pheidole sp.2, Temnothorax sp. and Lasius sp.) and one genus (Formica spp.). All Formicidae showed values of intermediate to low DI, and this factor did not seem to be influenced by the change in land use. Ants in the modified vegetation (i.e., agricultural land) were found to be numerically greater. Overall, a higher number of visits were registered to the tuna bait, although the duration of foraging events to the honey baits was longer. However, foraging times were dependent on the species considered: the generalized Myrmicinae, M. minimum, the ant species with highest DI, foraged for longer periods of time in the agricultural land and on the tuna bait. Meanwhile, the cold-climate specialist Formica spp., with a lower DI, foraged for longer periods of time in the oak (although not significant) and on the honey bait. We found little evidence of the discovery-dominance trade-off; instead, we found considerable diversity in the strategies used by the different species to access resources. This range of strategies is well represented by the generalized Myrmicinae M. minimum, the cold-climate specialists Formica spp. and Temnothorax sp., and the rare species, as the cold climate specialist Lasius sp. (insinuators). CONCLUSIONS: Our evaluation shows that transformation of the original habitat does not appear to affect the hierarchical dominance of the ant communities, but it does affect their food preferences. Species with higher DI values such as the generalized Myrmicinae are more skilled at resource acquisition in modified habitats. Our results suggest that change in land use promotes an increase in the diversity of foraging strategies used by different ant species. This diversity may contribute to resource partitioning which favors coexistence.

Right Heart Failure as a Risk for Stroke in Patients with Chronic Obstructive Pulmonary Disease: A Case-Control Study.

BACKGROUND: Chronic obstructive pulmonary disease (COPD) is a chronic inflammatory condition characterized by complex lesions of the lungs and other organs as well as a progressive obstruction of the airway. In COPD patients, heart failure (HF) is associated with worse conditions such as inflammation, arterial stiffness, and increased risk mortality. However, the association of HF, COPD, and stroke are unclear; the examination of the role of HF, especially right HF, about increased risk of stroke in COPD patients has not been studied. We aimed to determine if right HF is a risk factor for stroke in patients with COPD. MATERIALS AND METHODS: A case-control study of patients with COPD was carried out. The cases were defined as COPD patients with ischemic stroke and control COPD patients without stroke. RESULTS: A total of 162 patients with COPD were analyzed: COPD with stroke (n = 35) and COPD alone (n = 127). COPD patients with right HF were at a greater risk of stroke compared with patients without right HF (odds ratio 3.03, 95% confidence interval 1.13-10.12, p = .044) adjusted for confounding factors. CONCLUSIONS: Right HF is an independent risk factor for stroke, probably because of cerebrovascular stasis secondary to congestion of the superior vena cava.

Association of cardiac cachexia and atrial fibrillation in heart failure patients.

BACKGROUND: Cachexia is a common complication in patients with advanced heart failure (HF) associated with inflammatory response activation. Atrial fibrillation (AF) is the most frequent arrhythmia (26%), probably both exacerbate the cardiac cachexia (CC). OBJECTIVES: Evaluate the association of cardiac cachexia and atrial fibrillation in heart failure patients. MATERIAL AND METHODS: In a case control study, CC was diagnosed by electrical bioimpedance with vectorial analysis (BIVA). Subjects with congenital heart disease, cancer, HIV, drug use and other causes than HF were excluded. RESULTS: Of the 359 subjects analyzed (men: 52.9%) median age 65years (55-74). Those with CC were older [72 (61-67)] vs. without [62 (52-70) years old, p<0.01]. During follow-up 47.8% of subjects developed CC and 17.27% AF, this was significantly more frequent in cachectic patients CC (23% vs 12.11%, OR: 2.17, 95% CI: 1.19-4.01, p=0.006). Subjects, with AF had lower left ventricular ejection fraction (25.49±12.96 vs. 32.01±15.02, p=0.08), lower posterior wall thickness (10.03±2.12 vs. 11.00±2.47, p=0.007), larger diameter of the left atrium (49.87±9.84 vs. 42.66±7.56, p<0.001), and a higher prevalence of CC (85.42% vs. 69.77%, p=0.028). The 50.58% of was in NYHA class I. In NYHA III, 22.95% were in AF vs. 12.10% with not AF (p=0.027). CONCLUSION: The frequent coexistence of CC and AF as HF complications indicate greater severity of HF, regardless of its type of HF.

White on black: can white parents teach black adoptive children how to understand and cope with racism?

In this article, the authors examine White parents' endeavors toward the racial enculturation and inculcation of their transracially adopted Black children. Drawing on in-depth interviews, the authors identify and analyze themes across the specific race socialization strategies and practices White adoptive parents used to help their adopted Black children to develop a positive racial identity and learn how to effectively cope with issues of race and racism. The central aim of this article is to examine how these lessons about race help to connect family members to U.S. society's existing racial hierarchy and how these associations position individuals to help perpetuate or challenge the deeply embedded and historical structures of White supremacy. The authors use the notion of White racial framing to move outside of the traditional arguments for or against transracial adoption to instead explore how a close analysis of the adoptive parents' racial instructions may serve as a learning tool to foster more democratic and inclusive forms of family and community.