Modeling UV/Vis Absorption Spectra of Food Colorants in Solution: Anthocyanins and Curcumin as Case Studies.

We present a comprehensive computational study of UV/Vis absorption spectra of significant food colorants, specifically anthocyanins and curcumin tautomers, dissolved in polar protic solvents, namely water and ethanol. The absorption spectra are simulated using two fully polarizable quantum mechanical (QM)/molecular mechanics (MM) models based on the fluctuating charge (FQ) and fluctuating charge and dipoles (FQFµ) force fields. To accurately capture the dynamical aspects of the solvation phenomenon, atomistic approaches are combined with configurational sampling obtained through classical molecular dynamics (MD) simulations. The calculated QM/FQ and QM/FQFµ spectra are then compared with experiments. Our findings demonstrate that a precise reproduction of the UV/Vis spectra of the studied pigments can be achieved by adequately accounting for configurational sampling, polarization effects, and hydrogen bonding interactions.

Structural and Phylogenetic In Silico Characterization of Vitis vinifera PRR Protein as Potential Target for Plasmopara viticola Infection.

Fungi infection, especially derived from Plasmopara viticola, causes severe grapevine economic losses worldwide. Despite the availability of chemical treatments, looking for eco-friendly ways to control Vitis vinifera infection is gaining much more attention. When a plant is infected, multiple disease-control molecular mechanisms are activated. PRRs (Pattern Recognition Receptors) and particularly RLKs (receptor-like kinases) take part in the first barrier of the immune system, and, as a consequence, the kinase signaling cascade is activated, resulting in an immune response. In this context, discovering new lectin-RLK (LecRLK) membrane-bounded proteins has emerged as a promising strategy. The genome-wide localization of potential LecRLKs involved in disease defense was reported in two grapevine varieties of great economic impact: Chardonnay and Pinot Noir. A total of 23 potential amino acid sequences were identified, exhibiting high-sequence homology and evolution related to tandem events. Based on the domain architecture, a carbohydrate specificity ligand assay was conducted with docking, revealing two sequences as candidates for specific Vitis vinifera-Plasmopara viticola host-pathogen interaction. This study confers a starting point for designing new effective antifungal treatments directed at LecRLK targets in Vitis vinifera.

Clinical Outcomes of Iris-Supported Phakic Toric Intraocular Lenses in Corneal Ectasia.

INTRODUCTION: Our aim was to evaluate the visual and refractive outcomes of iris-fixated phakic toric intraocular lenses (IOLs) for visual rehabilitation in eyes with stable corneal ectasia. METHODS: We conducted a study looking at the clinical outcomes of iris-fixated toric IOLs (Artisan) in 33 eyes of 27 patients diagnosed with mild-to-moderate corneal ectasia at a single center (Queen Victoria Hospital, East Grinstead, UK). The main outcome measures were functional improvement [accuracy of post-operative spherical equivalent (SE), astigmatic correction, topographic parameters, uncorrected and corrected distance visual acuity (UCVA, CDVA)] and safety of the procedure: endothelial cell count and intra- and post-operative complications. RESULTS: Eighteen males and nine females of mean age 38.85 were included in the study with a mean follow-up of 18 months. All patients had ectasia due to keratoconus except one with post-refractive laser ectasia. Twelve patients had crosslinking, eight had intracorneal rings, and eight had previous keratoplasties. Mean pre-operative logMAR UCVA was 0.75 ± 0.35 improving to 0.02 ± 0.17 (p = 0.000). Mean pre-operative logMAR CDVA was 0.16 ± 0.17 improving to 0.02 ± 0.17 (p = 0.000). Mean pre-operative (SE) was - 3.5 ± 3.9 improving to - 2.75 ± 1.39 (p = 0.000) with up to 36-42 months of follow-up. The mean value of endothelial cell density in the overall sample was 2252.54 ± 473.24 cells/mm2 pre-operatively and 2126.75 ± 365.21 cells/mm2 at 24-36 months of follow-up visit. Two patients have intra-operative hyphemia secondary to iris prolapse. CONCLUSIONS: Implantation of iris-fixated phakic toric IOLs has shown high efficacy and safety in patients with mild-to-moderate astigmatism in corneal ectasia.

Retrospective Study of the Epidemiological-Clinical Characteristics of Burns Treated in a Hospital Emergency Service (2018-2022).

BACKGROUND: Burns are a common and severe medical emergency requiring immediate specialized care to minimize damage and prevent complications. Burn severity depends on depth, extent, and location, with more complex care needed for burns on critical areas or extensive burns. Nursing is essential in burn management, providing immediate care, adapting treatments, managing pain, preventing infections, and offering emotional support for recovery. The study aims to analyse the epidemiological and clinical characteristics of burns treated at the Hospital Emergency Department of the Hospital Complex of Cáceres (Spain) from January 2018 to December 2022. It looks at factors like gender, age, hospital stay duration, emergency type (paediatric or adult), main diagnosis, skin thickness, burn degree, affected body areas, percentage of body surface area burned, and treatment types. It also investigates how treatment varies by gender, age, skin thickness, and burn severity. The relevance of this research lies in the fact that periodic epidemiological studies are essential to monitor changes in diseases, evaluate the effectiveness of interventions, detect outbreaks quickly, update knowledge on risk factors, and guide health policy decisions. This ensures an adapted and effective response to the needs of the population. METHODS: Retrospective, observational study that analysed burn cases treated at the Hospital Complex of Cáceres (Spain) 2018-2022. Inclusion criteria were based on ICD-10 codes for burns, excluding severe cases not treated in this service. Data were analysed using descriptive statistics, Student's t-tests, Chi-square tests, and ANOVA. RESULTS: 220 patients surveyed, with a mean age of 47 years and 60.9% male. Most burns (95.5%) affected the external body surface, with a mean hospital stay of 7.86 days. Medical treatment was provided to 75.5% of patients, and 24.5% required surgical intervention. Significant differences in treatment procedures were observed according to age, skin thickness, and burn degree. Older patients had more procedures and longer hospital stays. Excision and transfer procedures were more common in full-thickness and severe burns. CONCLUSIONS: The findings align with previous research on burn demographics and treatment approaches. Treatment differences by age and burn severity highlight the need for tailored interventions. The study underscores the importance of comprehensive burn management, including psychological support for improved long-term outcomes. Further research could explore the impact of socio-economic factors on burn incidence and treatment. This study was not registered.

Allostery at a Protein-Protein Interface Harboring an Intermolecular Motional Network.

Motional properties of proteins govern recognition, catalysis, and regulation. The dynamics of tightly interacting residues can form intramolecular dynamic networks, dependencies fine-tuned by evolution to optimize a plethora of functional aspects. The constructive interaction of residues from different proteins to assemble intermolecular dynamic networks is a similarly likely case but has escaped thorough experimental assessment due to interfering association/dissociation dynamics. Here, we use fast-MAS solid-state 15N R1ρ NMR relaxation dispersion aided by molecular-dynamics simulations to mechanistically assess the hierarchy of individual µs timescale motions arising from a crystal-crystal contact, in the absence of translational motion. In contrast to the monomer, where particular mutations entail isolated perturbations, specific intermolecular interactions couple the motional properties between distant residues in the same protein. The mechanistic insights obtained from this conceptual work may improve our understanding on how intramolecular allostery can be tuned by intermolecular interactions via assembly of dynamic networks from previously isolated elements.

The Role of Hydrogen Bonding in the Raman Spectral Signals of Caffeine in Aqueous Solution.

The identification and quantification of caffeine is a common need in the food and pharmaceutical industries and lately also in the field of environmental science. For that purpose, Raman spectroscopy has been used as an analytical technique, but the interpretation of the spectra requires reliable and accurate computational protocols, especially as regards the Resonance Raman (RR) variant. Herein, caffeine solutions are sampled using Molecular Dynamics simulations. Upon quantification of the strength of the non-covalent intermolecular interactions such as hydrogen bonding between caffeine and water, UV-Vis, Raman, and RR spectra are computed. The results provide general insights into the hydrogen bonding role in mediating the Raman spectral signals of caffeine in aqueous solution. Also, by analyzing the dependence of RR enhancement on the absorption spectrum of caffeine, it is proposed that the sensitivity of the RR technique could be exploited at excitation wavelengths moderately far from 266 nm, yet achieving very low detection limits in the quantification caffeine content.

Mental Health First Aid Guidelines for Argentina and Chile: Report on the study to adapt the Australian guidelines / Guías de primeros auxilios en salud mental para Argentina y Chile: un reporte del estudio de adaptación de las guías australianas.

Background: Mental health problems represent a growing global concern. This has intensified since the coronavirus pandemic and is also partly due to greater awareness of the extent of mental health problems and the lack of attention they have received over time. In many high-income countries, increases in service provision have been accompanied by efforts to increase the mental health literacy of the general population. One example of this in Australia, is the mental health first aid training program which is informed by the mental health first aid guidelines created to promote mental health literacy among the general population, reduce stigma, and enable lay people to provide timely support, and facilitate access to health services for a person developing a mental health problem or in a mental health crisis. Methods: Between March 2020 and May 2023, a consortium of researchers from Australia, Argentina and Chile carried out the cultural adaptation of five guidelines (drinking problems, depression, suicide risk, trauma, and psychosis) using the Delphi consensus methodology. Health professionals with expertise in each of the topics and people with lived experience (their own or as informal caregivers) from Argentina and Chile were grouped into separate panels. Over two survey rounds, they evaluated the items from the Australian guidelines and gave their opinion on the importance of their inclusion in the local guidelines. Additionally, they suggested items not included in the Australian guidelines. Results: This report presents the details of the methodology used and the most significant results of each of the five adapted guidelines, particularly, those of relevance to the Argentinian and Chilean context. The general acceptance of the role of the first aider stands out as an important outcome. However, in comparison to Australia, the first aider's role was reduced and the health professional role was expanded. Self-help recommendations were typically not endorsed by local experts, suggesting skepticism toward these strategies. Other specific recommendations for each of the guidelines are described and analyzed in this report. Conclusions: A study of the implementation of training courses based on these guidelines is required to make the necessary adaptations and determine their local usefulness.

Introducción: Los problemas de salud mental en la comunidad representan una preocupación global creciente, intensificada desde la pandemia por coronavirus y gracias a una mayor conciencia respecto de su extensión y del bajo nivel de atención que recibieron a lo largo del tiempo. En Australia se crearon las primeras guías de primeros auxilios en salud mental para promover un mayor conocimiento de temas de salud mental en la población general, brindar apoyo oportuno, facilitar el acceso a los servicios de salud por esta problemática, y disminuir el estigma asociado al padecimiento mental. Método: Un consorcio de investigadores de Australia, Argentina y Chile, entre marzo de 2020 y mayo de 2023, realizó la adaptación cultural de cinco guías (consumo problemático de alcohol, depresión, riesgo de suicidio, trauma, y psicosis) siguiendo la metodología de consenso Delphi. Profesionales expertos en cada uno de los temas y personas con experiencia vivida  (propia o como cuidadores informales) conformaron sendos paneles con miembros de Argentina y de Chile. En dos rondas de consulta evaluaron los ítems provenientes de las guías de Australia y opinaron sobre su pertinencia para formar parte de las guías locales. Adicionalmente, sugirieron ítems que no estaban contemplados en las guías australianas. Resultados: El presente reporte presenta el detalle de la metodología empleada y los resultados más significativos de cada una de las cinco guías adaptadas y, particularmente, su aplicabilidad para Argentina y Chile. Sobresale la aceptación general del rol del asistente de primeros auxilios en salud mental, aunque también con limitaciones en el rol y funciones en favor del privilegio de profesionales de la salud. Las recomendaciones de auto-ayuda fueron mayoritariamente no aceptadas por los expertos locales, sugiriendo desconfianza respecto de estas estrategias. Otras recomendaciones específicas para cada una de las guías se describen y analizan en este reporte. Conclusiones: Se requiere un estudio de la implementación de la capacitación en base a estas guías para realizar ulteriores adaptaciones y determinar su utilidad local.

How to treat mixed behavior segments in supervised machine learning of behavioural modes from inertial measurement data.

The application of supervised machine learning methods to identify behavioural modes from inertial measurements of bio-loggers has become a standard tool in behavioural ecology. Several design choices can affect the accuracy of identifying the behavioural modes. One such choice is the inclusion or exclusion of segments consisting of more than a single behaviour (mixed segments) in the machine learning model training data. Currently, the common practice is to ignore such segments during model training. In this paper we tested the hypothesis that including mixed segments in model training will improve accuracy, as the model would perform better in identifying them in the test data. We test this hypothesis using a series of data simulations on four datasets of accelerometer data coupled with behaviour observations, obtained from four study species (Damaraland mole-rats, meerkats, olive baboons, polar bears). Results show that when a substantial proportion of the test data are mixed behaviour segments (above ~ 10%), including mixed segments in machine learning model training improves the accuracy of classification. These results were consistent across the four study species, and robust to changes in segment length, sample size, and degree of mixture within the mixed segments. However, we also find that in some cases (particularly in baboons) models trained with mixed segments show reduced accuracy in classifying test data containing only single behaviour (pure) segments, compared to models trained without mixed segments. Based on these results, we recommend that when the classification model is expected to deal with a substantial proportion of mixed behaviour segments (> 10%), it is beneficial to include them in model training, otherwise, it is unnecessary but also not harmful. The exception is when there is a basis to assume that the training data contains a higher rate of mixed segments than the actual (unobserved) data to be classified-such a situation may occur particularly when training data are collected in captivity and used to classify data from the wild. In this case, excess inclusion of mixed segments in training data should probably be avoided.

Transient Structural Properties of the Rho GDP-Dissociation Inhibitor.

Rho GTPases, master spatial regulators of a wide range of cellular processes, are orchestrated by complex formation with guanine nucleotide dissociation inhibitors (RhoGDIs). These have been thought to possess an unstructured N-terminus that inhibits nucleotide exchange of their client upon binding/folding. Via NMR analyses, molecular dynamics simulations, and biochemical assays, we reveal instead pertinent structural properties transiently maintained both, in the presence and absence of the client, imposed onto the terminus context-specifically by modulating interactions with the surface of the folded C-terminal domain. These observations revise the long-standing textbook picture of the GTPases' mechanism of membrane extraction. Rather than by a disorder-to-order transition upon binding of an inhibitory peptide, the intricate and highly selective extraction process of RhoGTPases is orchestrated via a dynamic ensemble bearing preformed transient structural properties, suitably modulated by the specific surrounding along the multi-step process.

Encapsulation of charged halogens by the 512 water cage.

This study focuses on the encapsulation of the entire series of halides by the 512 cage of twenty water molecules and on the characterization of water to water and water to anion interactions. State-of-the-art computations are used to determine equilibrium geometries, energy related quantities, and thermal stability towards dissociation and to dissect the nature and strength of intermolecular interactions holding the clusters as stable units. Two types of structures are revealed: heavily deformed cages for F- indicating a preference for microsolvation, and slightly deformed cages for the remaining anions indicating a preference for encapsulation. The primary variable dictating the properties of the clusters is the charge density of the central halide, with the most severe effects observed for the F- case. For the remaining halides, the anion may be safely viewed as a sort of "big electron" with little local disruptive power, enough to affect the network of non-covalent hydrogen bonds in the cage, but not enough to break it. Gibbs energies for dissociation either into cavity and halide or into water molecules and halide suggest that, in a similar way as to methane clathrate, a more weakly bonded complex that has been detected in the gas phase, all halide containing clathrate-like structures should be amenable to experimental detection in the gas phase at moderate temperature and pressure conditions.

Computational Spectroscopy of Aqueous Solutions: The Underlying Role of Conformational Sampling.

Fully atomistic multiscale polarizable quantum mechanics (QM)/molecular mechanics (MM) approaches, combined with techniques to sample the solute-solvent phase space, constitute the most accurate method to compute spectral signals in aqueous solution. Conventional sampling strategies, such as classical molecular dynamics (MD), may encounter drawbacks when the conformational space is particularly complex, and transition barriers between conformers are high. This can lead to inaccurate sampling, which can potentially impact the accuracy of spectral calculations. For this reason, in this work, we compare classical MD with enhanced sampling techniques, i.e., replica exchange MD and metadynamics. In particular, we show how the different sampling techniques affect computed UV, electronic circular dichroism, nuclear magnetic resonance shielding, and optical rotatory dispersion of N-acetylproline-amide in aqueous solution. Such a system is a model peptide characterized by complex conformational variability. Calculated values suggest that spectral properties are influenced by solute conformers, relative population, and solvent effects; therefore, particular care needs to be paid for when choosing the sampling technique.

When Tautomers Matter: UV-Vis Absorption Spectra of Hypoxanthine in Aqueous Solution from Fully Atomistic Simulations.

The UV-Vis spectrum of the solvated purine derivative Hypoxanthine (HYX) is investigated using the Quantum Mechanics/Fluctuating Charges (QM/FQ) multiscale approach combined with a sampling of configurations through atomistic Molecular Dynamics (MD) simulations. Keto 1H7H and 1H9H tautomeric forms of HYX are the most stable in aqueous solution and form different stable complexes with the surrounding water molecules, ultimately affecting the electronic absorption spectra. The final simulated spectrum resulting from the combination of the individual spectra of tautomers agrees very well with most of the characteristics in the measured spectrum. The importance of considering the effect of the solute tautomers and, in parallel, the contribution of the different solvent arrangements around the solute when modeling spectral properties, is highlighted. In addition, the high quality of the computed spectra leads to suggesting an alternative way for acquiring tautomeric populations from combined computational/experimental spectra.

Development of mental health first-aid guidelines for a person after a potentially traumatic event: A Delphi expert consensus study in Argentina and Chile.

BACKGROUND: Exposure to potentially traumatic events increases the risk of a person developing a mental disorder. Training community members to offer support to a person during and after a traumatic situation may help lower this risk. This study reports on the cultural adaptation of Australian mental health first aid guidelines for individuals exposed to a potentially traumatic event to the Chilean and Argentinian context. METHODS: A Delphi expert consensus study was conducted with two panels of experts, one of people with lived experience of trauma (either their own or as a carer; n = 26) and another one of health professionals (n = 41). A total of 158 items, drawn from guidelines developed by Australian experts in 2019, were translated to Spanish and evaluated in a two-round survey process. The panellists were asked to rate each item on a five-point Likert scale; statements were included in the final guidelines if 80% of both panels endorsed the item as "essential" or "important". RESULTS: Consensus was achieved on 142 statements over two survey rounds. A total of 102 statements were included from the English-language guidelines, and 40 locally generated statements were accepted in the second round. Local experts endorsed a larger number of items compared to their counterparts in Australia and emphasised the importance of acknowledging the first aider's limitations, both personally and as part of their helping role. Additional items about working as a team with other first responders and considering helping the person's significant others were endorsed by the local panellists. CONCLUSIONS: The study showed a high level of acceptance of the original actions suggested for inclusion in the guidelines for Australia, but also a significant number of new statements that highlight the importance of the adaptation process. Further research on the dissemination of these guidelines into a Mental Health First Aid training course for Chile and Argentina is still required.

Lack of Specific Immune Response after Five Doses of mRNA SARS-CoV-2 Vaccine in a Patient with CD4+ T-Cell Lymphopenia but Preserved Responses to CMV.

Immunogenicity of SARS-CoV-2 mRNA vaccines is highly heterogeneous in patients with inborn errors of immunity (IEIs). This case report analyzes the immune response to mRNA COVID-19 two-dose primary vaccination followed by three boosters in an IEI patient with marked CD4+ T-cell cytopenia and diminished thymic output, in comparison with that raised against latent, chronic cytomegalovirus (CMV) infection. Serum IgG antibodies anti-spike (S) protein of SARS-CoV-2 and anti-CMV were both determined by chemiluminescent microparticle immunoassays (CMIAs). SARS-CoV-2 and CMV memory CD4+ T-cell responses were simultaneously evaluated in vitro using an activation-induced marker (AIM) assay via multicolor flow cytometry. Throughout the 2-year follow-up that included the administration of five doses of SARS-CoV-2 mRNA vaccines, cellular anti-SARS-CoV-2-specific responses remained consistently negative, with extremely weak humoral responses, while the patient showed in vitro persistent CD4+ T-cell reactivity to CMV peptides and high-IgG CMV-specific titers. The assessment of immune responses to vaccines and prevalent viruses is essential in IEI patients in order to take adequate preventive measures.

Protein-Protein Binding Kinetics by Biolayer Interferometry.

The specific kinetics and thermodynamics of protein-protein interactions underlie the molecular mechanisms of cellular functions; hence the characterization of these interaction parameters is central to the quantitative understanding of physiological and pathological processes. Many methods have been developed to study protein-protein interactions, which differ in various features including the interaction detection principle, the sensitivity, whether the method operates in vivo, in vitro, or in silico, the temperature control, the use of labels, immobilization, the amount of sample required, the number of measurements that can be accomplished simultaneously, or the cost. Bio-Layer Interferometry (BLI) is a label-free biophysical method to measure the kinetics of protein-protein interactions. Label-free interaction assays are a broad family of methods that do not require protein modifications (other than immobilization) or labels such as fusions with fluorescent proteins or transactivating domains or chemical modifications like biotinylation or reaction with radionuclides. Besides BLI, other label-free techniques that are widely used for determining protein-protein interactions include surface plasmon resonance (SPR), thermophoresis, and isothermal titration calorimetry (ITC), among others.

Development of mental health first-aid guidelines for psychosis: a Delphi expert consensus study in Argentina and Chile.

BACKGROUND: Psychotic symptoms may be less common than anxiety or affective symptoms, but they are still frequent and typically highly debilitating. Community members can have a role in helping to identify, offer initial help and facilitate access to mental health services of individuals experiencing psychosis. Mental health first aid guidelines for helping a person experiencing psychosis have been developed for the global north. This study aimed to adapt the English- language guidelines for Chile and Argentina. METHODS: A Delphi expert consensus study was conducted with two panels of experts, one of people with lived experience of psychosis (either their own or as a carer; n = 29) and another one of health professionals (n = 29). Overall, 249 survey items from the original English guidelines and 26 items suggested by the local team formed a total of 275 that were evaluated in the first round. Participants were invited to rate how essential or important those statements were for Chile and Argentina, and encouraged to suggest new statements if necessary. These were presented in a second round. Items with 80% of endorsement by both panels were included in the guidelines for Chile and Argentina. RESULTS: Data were obtained over two survey rounds. Consensus was achieved on 244 statements, including 26 statements locally generated for the second round. Almost 20% of the English statements were not endorsed (n = 50), showing the applicability of the original guidelines but also the importance of culturally adapting them. Attributions and tasks expected to be delivered by first aiders were shrunk in favour of a greater involvement of mental health professionals. Self-help strategies were mostly not endorsed and as were items relating to respecting the person's autonomy. CONCLUSIONS: While panellists agreed that first aiders should be aware of human rights principles, items based on recovery principles were only partially endorsed. Further research on the dissemination of these guidelines and development of a Mental Health First Aid training course for Chile and Argentina is still required.

Close-Up Look at Electronic Spectroscopic Signatures of Common Pharmaceuticals in Solution.

Simulating electronic properties and spectral signals requires robust computational approaches that need tuning with the system's peculiarities. In this paper, we test implicit and fully atomistic solvation models for the calculation of UV-vis and electronic circular dichroism (ECD) spectra of two pharmaceutically relevant molecules, namely, (2S)-captopril and (S)-naproxen, dissolved in aqueous solution. Room temperature molecular dynamics simulations reveal that these two drugs establish strong contacts with the surrounding solvent molecules via hydrogen bonds. Such specific interactions, which play a major role in the spectral response and are neglected in implicit approaches, are further characterized and quantified with natural bond orbital methods. Our calculations show that simulated spectra, and especially ECD, are in good agreement with experiments solely when conformational and configurational dynamics, mutual polarization, and solute-solvent repulsion effects are considered.

Protein deuteration via algal amino acids to circumvent proton back-exchange for 1H-detected solid-state NMR.

With perdeuteration, solid-state NMR spectroscopy of large proteins suffers from incomplete amide-proton back-exchange. Using a 72 kDa micro-crystalline protein, we show that deuteration exclusively via deuterated amino acids, well-established in solution to suppress sidechain protonation without proton back-exchange obstacles, provides spectral resolution comparable to perdeuterated preparations at intermediate spinning frequencies.

Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions.

There is experimental evidence that solid mixtures of the rhodium dimer [Cp*RhCl2]2 and benzo[h] quinoline (BHQ) produce two different polymorphic molecular cocrystals called 4α and 4ß under ball milling conditions. The addition of NaOAc to the mixture leads to the formation of the rhodacycle [Cp*Rh-(BHQ)Cl], where the central Rh atom retains its tetracoordinate character. Isolate 4ß reacts with NaOAc leading to the same rhodacycle while isolate 4α does not under the same conditions. We show that the puzzling difference in reactivity between the two cocrystals can be traced back to fundamental aspects of the intermolecular interactions between the BHQ and [Cp*RhCl2]2 fragments in the crystalline environment. To support this view, we report a number of descriptors of the nature and strength of chemical bonds and intermolecular interactions in the extended solids and in a cluster model. We calculate formal quantum mechanical descriptors based on electronic structure, electron density, and binding and interaction energies including an energy decomposition analysis. Without exception, all descriptors point to 4ß being a transient structure higher in energy than 4α with larger local and global electrophilic and nucleophilic powers, a more favorable spatial and energetic distribution of the frontier orbitals, and a more fragile crystal structure.

'We see they are abandoned': Social support between people discharged from long-term psychiatric hospitalizations and their neighbors in Argentina.

BACKGROUND: Neighbors are an important component of personal social network (PSN) and despite their peripheral role and being considered as familiar strangers, they typically provide instrumental support. For people who is discharged after long-term psychiatric hospitalizations, neighbors would offer other types of social support and play a different role fostering the process of becoming full member of a given community. AIMS: To analyze the effects of neighboring on both, those who have had long-term psychiatric hospitalizations and their neighbors. METHOD: Data was collected between 2020 and 2021, including interviews with formal care staff of three housing support experiences in Argentina, and short testimonies from formerly discharged mental health service users living in the community and their neighbors. We analyzed the data using the Framework Method with a focus on the different aspects of social support and equity and reciprocity theories. RESULTS: Results suggest that emotional support was a frequent function displayed by neighbors toward people with a history of long-term psychiatric hospitalizations, which differs from typical neighboring relationships. CONCLUSIONS: Despite reciprocity was observed, users and neighbors displayed an unbalanced helping relationship.