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1.
Stem Cells Int ; 2024: 5176251, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39465229

RESUMO

The most common technologies in tissue engineering include growth factor therapies; metal implants, such as titanium; 3D bioprinting; nanoimprinting for ceramic/polymer scaffolds; and cell therapies, such as mesenchymal stem cells (MSCs). Cell therapy is a promising alternative to organ grafts and transplants in the treatment of numerous musculoskeletal diseases. MSCs have increasingly been used in generative medicine due to their specialized self-renewal, immunomodulation, multiplication, and differentiation properties. To further expand the potential of these cells in tissue repair, significant efforts are currently dedicated to the production of biomaterials with desirable short- and long-term biophysical properties that can aid the differentiation and expansion of MSCs. Biomaterials support MSC differentiation by modulating their characteristics, such as composition, mechanical properties, porosity, and topography. This review aimed to describe recent MSC approaches, including those associated with biomaterials, from experimental, clinical, and preclinical studies with sheep models.

2.
Front Bioeng Biotechnol ; 12: 1416694, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39170063

RESUMO

Background: In osteoarthritis (OA), articular homeostasis is regulated by microRNA-140 that inhibits ADAMTS-5, an enzyme that cleaves aggrecan and stimulates the synthesis of other inflammatory mediators. This study aims to evaluate the expression of microRNA-140 in extracellular vesicles (EVs) derived from equine synovial-membrane-derived mesenchymal stem cells (eqSMMSCs) cultured in monolayer (2D) and three-dimensional (3D) culture models under an in vitro inflammatory environment. Methods: Four experimental groups of eqSMMSC cultures were defined for isolation of the EVs. The 2D and 3D control groups were cultured in a conventional cell culture medium, while the 2D-OA and 3D-OA treatment groups were exposed to an OA-like medium containing IL-1ß and TNFα. The culture media samples were collected at 24 h, 72 h, and 120 h time points for EV isolation and characterization using nanoparticle tracking analysis (NTA) and transmission electron microscopy (TEM). Reverse transcription quantitative polymerase chain reaction was employed to assess the expressions of microRNA-140 in both the cells and EVs. All statistical analyses were conducted at the 5% significance level. Results: Encapsulation of the eqSMMSCs protected the cells from the inflammatory media compared to the monolayer cultures. EVs were found in higher concentrations in the 3D-OA cultures. Additionally, higher expressions of microRNA-140 were observed in the cells of the 3D-OA group at 24 and 72 h, whereas microRNA-140 expressions in the EVs were higher in the 3D group at 72 h and in the 2D-OA group at 120 h (p < 0.001). However, the 3D-OA culture showed higher expression of the mRNA Adamts5 in the EVs at 120 h. Conclusion: The responses of the eqSMMSCs to inflammatory stimuli involve intracellular expression of microRNA-140 and its subsequent transportation via the EVs, with quicker responses observed in the 3D than 2D cultures. This study sheds light on the behaviors of stem cells in restoring homeostasis in osteoarthritic joints.

3.
J Chem Phys ; 161(6)2024 Aug 14.
Artigo em Inglês | MEDLINE | ID: mdl-39140447

RESUMO

Atomic-scale simulations have progressed tremendously over the past decade, largely thanks to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the ability to reach extensive length and time scales. The i-PI package facilitates integrating the latest developments in this field with advanced modeling techniques thanks to a modular software architecture based on inter-process communication through a socket interface. The choice of Python for implementation facilitates rapid prototyping but can add computational overhead. In this new release, we carefully benchmarked and optimized i-PI for several common simulation scenarios, making such overhead negligible when i-PI is used to model systems up to tens of thousands of atoms using widely adopted machine learning interatomic potentials, such as Behler-Parinello, DeePMD, and MACE neural networks. We also present the implementation of several new features, including an efficient algorithm to model bosonic and fermionic exchange, a framework for uncertainty quantification to be used in conjunction with machine-learning potentials, a communication infrastructure that allows for deeper integration with electronic-driven simulations, and an approach to simulate coupled photon-nuclear dynamics in optical or plasmonic cavities.

4.
J Chem Phys ; 161(2)2024 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-38990115

RESUMO

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing some deficiencies of computationally cheaper, frequently used semilocal DFAs. However, the computational bottleneck of hybrid DFAs is the evaluation of the non-local exact exchange contribution, which is the limiting factor for the application of the method for large-scale simulations. In this work, we present a drastically optimized resolution-of-identity-based real-space implementation of the exact exchange evaluation for both non-periodic and periodic boundary conditions in the all-electron code FHI-aims, targeting high-performance central processing unit (CPU) compute clusters. The introduction of several new refined message passing interface (MPI) parallelization layers and shared memory arrays according to the MPI-3 standard were the key components of the optimization. We demonstrate significant improvements of memory and performance efficiency, scalability, and workload distribution, extending the reach of hybrid DFAs to simulation sizes beyond ten thousand atoms. In addition, we also compare the runtime performance of the PBE, HSE06, and PBE0 functionals. As a necessary byproduct of this work, other code parts in FHI-aims have been optimized as well, e.g., the computation of the Hartree potential and the evaluation of the force and stress components. We benchmark the performance and scaling of the hybrid DFA-based simulations for a broad range of chemical systems, including hybrid organic-inorganic perovskites, organic crystals, and ice crystals with up to 30 576 atoms (101 920 electrons described by 244 608 basis functions).

5.
J Chem Phys ; 161(2)2024 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-38984959

RESUMO

We investigate whether making the friction spatially dependent on the reaction coordinate introduces quantum effects into the thermal reaction rates for dissipative reactions. Quantum rates are calculated using the numerically exact multi-configuration time-dependent Hartree method, as well as the approximate ring-polymer molecular dynamics (RPMD), ring-polymer instanton methods, and classical molecular dynamics. By conducting simulations across a wide range of temperatures and friction strengths, we can identify the various regimes that govern the reactive dynamics. At high temperatures, in addition to the spatial-diffusion and energy-diffusion regimes predicted by Kramer's rate theory, a (coherent) tunneling-dominated regime is identified at low friction. At low temperatures, incoherent tunneling dominates most of Kramer's curve, except at very low friction, when coherent tunneling becomes dominant. Unlike in classical mechanics, the bath's influence changes the equilibrium time-independent properties of the system, leading to a complex interplay between spatially dependent friction and nuclear quantum effects even at high temperatures. More specifically, a realistic friction profile can lead to an increase (or decrease) of the quantum (classical) rates with friction within the spatial-diffusion regime, showing that classical and quantum rates display qualitatively different behaviors. Except at very low frictions, we find that RPMD captures most of the quantum effects in the thermal reaction rates.

6.
An Acad Bras Cienc ; 96(3): e20230629, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38922254

RESUMO

The current study proposes to investigate the diversity and phylogeny of trypanosomes parasitizing wild birds from the Brazilian Atlantic Forest. Cytological examination was carried out by light microscopy of blood smears and positive birds were selected for amplification of the 18S rDNA sequence through PCR. The resulting amplicons were subjected to purification, cloning, and sequencing analysis. Phylogenetic reconstruction was conducted, including all avian trypanosomes representative's lineages. A total of ten bird samples from species of Turdus flavipes (N=1/12), T. albicollis (N=1/8), Tachyphonus coronatus (N=6/121), Thamnophilus caerulescens (N=1/22) and Synallaxis spixi (N=1/8) were positive for Trypanosoma spp. In the six specimens of T. coronatus, five distinct lineages of Trypanosoma spp. 18S-rRNA were observed in ninety sequences obtained, and using the strategy of cloning independent PCR, it was possible to observe that two of them were related to T. avium (JB01/JB02), and three were closed related to T. bennetti (JB03/ JB04/JB05). Addionaly, all fifteen sequences obtained from T. caerulescens/ S. spixi/T. flavipes/T. albicollis were identical. The present research is the first study to access molecular diversity and polyparasitism by avian trypanosomes in Brazil. The current research exhibits the wide genetic variability in avian trypanosomes and its non-specific relationship with its avian hosts.


Assuntos
Aves , Filogenia , Reação em Cadeia da Polimerase , Trypanosoma , Animais , Brasil , Trypanosoma/classificação , Trypanosoma/genética , Trypanosoma/isolamento & purificação , Aves/parasitologia , Floresta Úmida , RNA Ribossômico 18S/genética , DNA de Protozoário/genética , Tripanossomíase/veterinária , Tripanossomíase/parasitologia , Doenças das Aves/parasitologia , Variação Genética , DNA Ribossômico/genética , Análise de Sequência de DNA
7.
An Acad Bras Cienc ; 96(2): e20230972, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38747796

RESUMO

There is a marked disparity in the state of knowledge of Holartic x Neotropical species of the freshwater snail family Physidae; the incipiency of data on Neotropical physids reflecting the lower number of dedicated specialists. The gaps in the knowledge on Neotropical physids have led to historical uncertainty about species validity. Revisiting the species is essential to reduce taxonomic impediment and delineating their probable distribution is the first step to attain this purpose. We aimed at critically analyze occurrence records of South American physids, compiled through an intensive search in the literature, biodiversity and molecular databases. We present a provisional characterization of the distribution of this family in South America, considering the probable versus the poorly documented distribution of the species. The critical underrepresentation of South American physids in collections, molecular databases and literature reinforces the role of taxonomic impediment in delaying the advance of the knowledge on species diversity. Malacological collections represented the main source of records, evidencing the relevance of unpublished data associated to specimens to assess distributional information on neglected groups. As most of the species are represented by shells, the reassessment of species identity and distribution must be done, using molecular and anatomical criteria for species delimitation.


Assuntos
Biodiversidade , Animais , América do Sul , Distribuição Animal , Gastrópodes/classificação , Caramujos/classificação
8.
An Acad Bras Cienc ; 96(1): e20230739, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38511746

RESUMO

High infestations of epibiont ciliates on vertebrates or invertebrates are normally related to aquaculture tanks or similar environments, and the importance of this relationship in natural habitats is often disregarded. Here, we describe the first record of high infestation of ciliates on Aegla serrana in South America and conduct a brief morphological and phylogenetic characterization of these ciliates. Our findings confirm that cases of high infestation of ciliates on metazoans can indeed occur in natural environments.


Assuntos
Anomuros , Cilióforos , Animais , Brasil , Filogenia , Cilióforos/genética , Ecossistema
9.
Parasitol Res ; 123(3): 156, 2024 Mar 08.
Artigo em Inglês | MEDLINE | ID: mdl-38457016

RESUMO

Parasites play a pivotal role in ecosystem health, influencing human and zoonotic diseases, as well as biodiversity preservation. The genus Trypanosoma comprises approximately 500 species mostly found in wildlife animals. This study focuses on identifying trypanosomes found in the white-necked thrush (Turdus albicollis) and the yellow-legged thrush (Turdus flavipes) in the Neotropics. First, we demonstrate the utility of an 18S rDNA sequence-structure phylogeny as an alternative method for trypanosome classification, especially when gGAPDH sequences are unavailable. Subsequently, the sequence-structure phylogeny is employed to classify new trypanosome sequences discovered in wild birds, placing them within the Ornithotrypanum subgenus. This marks the first identification of Ornithotrypanum in Neotropical birds, contributing to the understanding of the distribution and ecological adaptation of avian trypanosomes. Beyond taxonomy, this study broadens our comprehension of the ecological implications of avian trypanosomes in the Neotropics, emphasizing the need for continued research in this field. These findings underscore the importance of alternative classification methods, which are essential to unravel the complex interactions between parasites, wildlife hosts, and their ecosystems.


Assuntos
Aves Canoras , Trypanosoma , Animais , Humanos , Ecossistema , RNA Ribossômico 18S/genética , Trypanosoma/genética , Filogenia , Animais Selvagens/genética
10.
Zootaxa ; 5399(3): 201-230, 2024 Jan 12.
Artigo em Inglês | MEDLINE | ID: mdl-38221161

RESUMO

The genus Rhabdostyla is one of the oldest of the family Epistylididae, it was described over 120 years ago and has more than 40 species considered valid. This group went through several systematic changes throughout its existence and due to the lack of taxonomic information, said to be essential, for most species that compose it, some of these changes are still questioned. In order to better understand and validate the species and relationships identified for this genus, the present work makes a brief review for the genus Rhabdostyla and its related genera, Opisthostyla and Orborhabdostyla. A 18S-rDNA phylogenetic analysis was also performed to understand the relationship between these groups. As a result of this review, 45 diagnoses were compiled and reorganized for the current model, accompanied by new graphical representations for the species considered valid for the genus Rhabdostyla and its associates. The major changes that the genus underwent, such as synonymy and separation to a new genus, were discussed in light of new phylogenetic information, but despite this, other information is still needed for a better validation of these changes.


Assuntos
Cilióforos , Oligoimenóforos , Animais , Filogenia , Cilióforos/genética , DNA Ribossômico/genética
11.
An. Facultad Med. (Univ. Repúb. Urug., En línea) ; 11(1): e208, 2024. ilus, graf, tab
Artigo em Espanhol | LILACS, BNUY, UY-BNMED | ID: biblio-1556819

RESUMO

Objetivo: el objetivo de este estudio es conocer el estado de situación de los procesos de las usuarias que asistieron a la policlínica de interrupción voluntaria del embarazo en el Hospital de Clínicas en un período de agosto de 2019 a agosto de 2020. Metodología y materiales: estudio descriptivo y retrospectivo, a partir de la entrevista clínica de salud mental y una ficha de uso interno utilizada para relevar el proceso de toma de decisión. En muestra de 78 usuarias se analizan variables sociodemográficas, ginecoobstétricas y asociadas al proceso de interrupción, antecedentes psicológicos y/o psiquiátricos y motivos de interrupción. Resultados: el promedio de edad es de 25 años, la mayoría en pareja y ciclo básico educativo finalizado. El promedio de edad gestacional fue de 7,36 semanas. El 81% de las mujeres no había realizado un IVE. Un 65.4% de las mujeres no tienen antecedentes psicológicos y/o psiquiátricos. No existe relación significativa entre haber realizado un IVE previamente y tener antecedentes psicológicos y/o psiquiátricos.Utilizaban anticonceptivos 78.2%. Conclusiones: la interrupción del embarazo supone una situación vital estresante para quienes la transitan, se encuentran atravesadas por múltiples motivos que inciden en la toma de decisión de interrumpir. Se infiere que la realización de uno o más procedimientos de IVE no necesariamente está relacionada con tener un antecedente psicopatológico o cursar una psicopatología al realizar el proceso. Es pertinente promover la atención focalizada en las pacientes, integrando la perspectiva de género y derechos humanos, mejorar los procesos de atención, asesoramiento en salud mental, sexual y reproductiva de las usuarias y sus acompañantes.


Objective: The objective of this study is to know the status of the processes of the users who attended the polyclinic for voluntary termination of pregnancy at the Hospital de Clínicas in a period from August 2019 to August 2020. Methodology and materials: The study used descriptive and retrospective methods based on interviews with mental health professionals and a form that was used to ask about how people make decisions. In a sample of 78 users, sociodemographic, obstetric and gynecological variables associated with the discontinuation process, psychological and/or psychiatric history and reasons for discontinuation were analyzed. Results: The average age is 25 years, most people are married and have finished their elementary education. The average gestational age was 7.36 weeks. 81% of the women had not undergone an IVE. 65.4% of women have no psychological and/or psychiatric history. There is no significant relationship between having previously performed an IVE and having a psychological and/or psychiatric history. 78.2% used contraceptives. Conclusions: The interruption of pregnancy is a stressful life situation for those who go through it; they are faced with multiple reasons that influence the decision to terminate. It is inferred that carrying out one or more IVE procedures is not necessarily related to having a psychopathological history or experiencing psychopathology when carrying out the process. It is pertinent to promote patient-focused care, integrating the gender and human rights perspective, improve care processes, and provide advice on mental, sexual, and reproductive health of users and their companions.


Objetivo: O objetivo deste estudo é conhecer a situação dos processos das usuárias que compareceram à policlínica de interrupção voluntária da gravidez do Hospital de Clínicas no período de agosto de 2019 a agosto de 2020. Metodologia e materiais: estudo descritivo e retrospectivo, baseado na entrevista clínica de saúde mental e em formulário de uso interno utilizado para levantamento do processo de tomada de decisão. Numa amostra de 78 usuárias foram analisadas variáveis ​​sociodemográficas, obstétricas e ginecológicas associadas ao processo de descontinuação, histórico psicológico e/ou psiquiátrico e motivos de descontinuação. Resultados: a idade média é de 25 anos, a maioria vive em casal e completou o ciclo educativo básico. A idade gestacional média foi de 7,36 semanas. 81% das mulheres não realizaram IVE. 65,4% das mulheres não têm antecedentes psicológicos e/ou psiquiátricos. Não há relação significativa entre ter realizado EIV anteriormente e ter antecedentes psicológicos e/ou psiquiátricos, 78,2% faziam uso de anticoncepcional. Conclusões: a interrupção da gravidez é uma situação estressante de vida para quem passa por ela, pois se deparam com múltiplos motivos que influenciam na decisão de interrompê-la. Infere-se que a realização de um ou mais procedimentos de IVE não está necessariamente relacionada a ter histórico psicopatológico, ou vivenciar psicopatologia na realização do processo. É pertinente promover cuidados centrados no paciente, integrando a perspectiva de gênero e direitos humanos, melhorar os processos de cuidados e aconselhamento sobre saúde mental, sexual e reprodutiva dos utentes e dos seus acompanhantes.


Assuntos
Humanos , Feminino , Gravidez , Aspirantes a Aborto/estatística & dados numéricos , Aborto Legal/estatística & dados numéricos , Uruguai/epidemiologia , Aspirantes a Aborto/psicologia , Estudos Retrospectivos , Distribuição por Idade , Fatores Sociodemográficos
12.
Phys Chem Chem Phys ; 25(37): 25603-25618, 2023 Sep 27.
Artigo em Inglês | MEDLINE | ID: mdl-37721108

RESUMO

Near-edge X-ray absorption mass spectrometry (NEXAMS) around the nitrogen and oxygen K-edges was employed on gas-phase peptides to probe the electronic transitions related to their protonation sites, namely at basic side chains, the N-terminus and the amide oxygen. The experimental results are supported by replica exchange molecular dynamics and density-functional theory and restricted open-shell configuration with single calculations to attribute the transitions responsible for the experimentally observed resonances. We studied five tailor-made glycine-based pentapeptides, where we identified the signature of the protonation site of N-terminal proline, histidine, lysine and arginine, at 406 eV, corresponding to N 1s → σ*(NHx+) (x = 2 or 3) transitions, depending on the peptides. We compared the spectra of pentaglycine and triglycine to evaluate the sensitivity of NEXAMS to protomers. Separate resonances have been identified to distinguish two protomers in triglycine, the protonation site at the N-terminus at 406 eV and the protonation site at the amide oxygen characterized by a transition at 403.1 eV.


Assuntos
Amidas , Peptídeos , Eletrônica , Ácido Nitrilotriacético , Oxigênio , Subunidades Proteicas , Raios X
13.
J Chem Phys ; 159(1)2023 Jul 07.
Artigo em Inglês | MEDLINE | ID: mdl-37403845

RESUMO

We present a local and transferable machine-learning approach capable of predicting the real-space density response of both molecules and periodic systems to homogeneous electric fields. The new method, Symmetry-Adapted Learning of Three-dimensional Electron Responses (SALTER), builds on the symmetry-adapted Gaussian process regression symmetry-adapted learning of three-dimensional electron densities framework. SALTER requires only a small, but necessary, modification to the descriptors used to represent the atomic environments. We present the performance of the method on isolated water molecules, bulk water, and a naphthalene crystal. Root mean square errors of the predicted density response lie at or below 10% with barely more than 100 training structures. Derived polarizability tensors and even Raman spectra further derived from these tensors show good agreement with those calculated directly from quantum mechanical methods. Therefore, SALTER shows excellent performance when predicting derived quantities, while retaining all of the information contained in the full electronic response. Thus, this method is capable of predicting vector fields in a chemical context and serves as a landmark for further developments.

14.
J Phys Chem Lett ; 14(30): 6850-6859, 2023 Aug 03.
Artigo em Inglês | MEDLINE | ID: mdl-37487223

RESUMO

Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simulate the Raman scattering process and provide an unambiguous interpretation of TERS images often rely on crude approximations of the local electric field. In this work, we present a novel and first-principles-based method to compute TERS images by combining Time Dependent Density Functional Theory (TD-DFT) and Density Functional Perturbation Theory (DFPT) to calculate Raman cross sections with realistic local fields. We present TERS results on free-standing benzene and C60 molecules, and on the TCNE molecule adsorbed on Ag(100). We demonstrate that chemical effects on chemisorbed molecules, often ignored in TERS simulations of larger systems, dramatically change the TERS images. This observation calls for the inclusion of chemical effects for predictive theory-experiment comparisons and an understanding of molecular motion at the nanoscale.

15.
Case Rep Infect Dis ; 2023: 5575300, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37179740

RESUMO

Aspergillosis is an opportunistic mycosis that generally affects the lungs. The fungus was cleared by the immune system of a healthy host. Extrapulmonary forms are very rare, and there are few reports of urinary aspergillosis. In this case report, we describe a 62-year-old woman with systemic lupus erythematosus (SLE) with complaints of fever and dysuria. The patient had recurrent episodes of urinary tract infection and several hospitalizations. A computed tomography revealed an amorphous mass in the left kidney and bladder. After partial resection of the material was referred for analysis, Aspergillus infection was suspected and confirmed by culture. Successful treatment with voriconazole was provided. Diagnosis of localized primary renal Aspergillus infection in a patient with SLE requires careful investigation due to its benign presentation and lack of associated systemic clinical features.

16.
J Chem Phys ; 158(9): 094707, 2023 Mar 07.
Artigo em Inglês | MEDLINE | ID: mdl-36889966

RESUMO

The interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this paper, we address the water dissociation reaction on a Pd(111) electrode surface, modeled as a slab embedded in an external electric field. We aim at unraveling the relationship between surface charge and zero-point energy in aiding or hindering this reaction. We calculate the energy barriers with dispersion-corrected density-functional theory and an efficient parallel implementation of the nudged-elastic-band method. We show that the lowest dissociation barrier and consequently the highest reaction rate take place when the field reaches a strength where two different geometries of the water molecule in the reactant state are equally stable. The zero-point energy contributions to this reaction, on the other hand, remain nearly constant across a wide range of electric field strengths, despite significant changes in the reactant state. Interestingly, we show that the application of electric fields that induce a negative charge on the surface can make nuclear tunneling more significant for these reactions.

17.
Commun Chem ; 6(1): 46, 2023 Mar 03.
Artigo em Inglês | MEDLINE | ID: mdl-36869192

RESUMO

Leucine enkephalin (LeuEnk), a biologically active endogenous opioid pentapeptide, has been under intense investigation because it is small enough to allow efficient use of sophisticated computational methods and large enough to provide insights into low-lying minima of its conformational space. Here, we reproduce and interpret experimental infrared (IR) spectra of this model peptide in gas phase using a combination of replica-exchange molecular dynamics simulations, machine learning, and ab initio calculations. In particular, we evaluate the possibility of averaging representative structural contributions to obtain an accurate computed spectrum that accounts for the corresponding canonical ensemble of the real experimental situation. Representative conformers are identified by partitioning the conformational phase space into subensembles of similar conformers. The IR contribution of each representative conformer is calculated from ab initio and weighted according to the population of each cluster. Convergence of the averaged IR signal is rationalized by merging contributions in a hierarchical clustering and the comparison to IR multiple photon dissociation experiments. The improvements achieved by decomposing clusters containing similar conformations into even smaller subensembles is strong evidence that a thorough assessment of the conformational landscape and the associated hydrogen bonding is a prerequisite for deciphering important fingerprints in experimental spectroscopic data.

18.
J Chem Theory Comput ; 19(14): 4451-4460, 2023 Jul 25.
Artigo em Inglês | MEDLINE | ID: mdl-36453538

RESUMO

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to represent the scalar field using a multicentered atomic basis analogous to that routinely used in density fitting approximations. However, the nonorthogonality of the basis poses challenges for the learning exercise, as it requires accounting for all the atomic density components at once. We devise a gradient-based approach to directly minimize the loss function of the regression problem in an optimized and highly sparse feature space. In so doing, we overcome the limitations associated with adopting an atom-centered model to learn the electron density over arbitrarily complex data sets, obtaining very accurate predictions using a comparatively small training set. The enhanced framework is tested on 32-molecule periodic cells of liquid water, presenting enough complexity to require an optimal balance between accuracy and computational efficiency. We show that starting from the predicted density a single Kohn-Sham diagonalization step can be performed to access total energy components that carry an error of just 0.1 meV/atom with respect to the reference density functional calculations. Finally, we test our method on the highly heterogeneous QM9 benchmark data set, showing that a small fraction of the training data is enough to derive ground-state total energies within chemical accuracy.

19.
Artigo em Espanhol | LILACS, UY-BNMED, BNUY | ID: biblio-1520019

RESUMO

La emergencia sanitaria COVID-19 impactó en los/as trabajadores de salud, dejando en evidencia: el malestar subjetivo y altos índices de ansiedad y depresión. El objetivo del presente trabajo es analizar las experiencias y vivencias de trabajadores/as de la salud durante la pandemia. La misma se realizó a partir del análisis de las respuestas obtenidas en la pregunta abierta del formulario autoadministrado del proyecto Héroes Uruguay. La población objetivo fue el personal de los servicios de salud integrados al Sistema Nacional Integrado de Salud en los tres niveles de atención. Las respuestas fueron agrupadas y categorizadas en base a su frecuencia. La categoría condiciones de trabajo fue la temática más mencionada, seguida de organización del trabajo y vivencias. Realizamos otra categorización sobre los sentidos subjetivos durante la pandemia, nueve categorías son las frecuentes, siendo el 86% de los sentidos subjetivos: ansiedad y estrés, miedo, cansancio, no apoyo social y sobrecarga son los más mencionados. Los resultados muestran que la mayoría de las respuestas remite a las condiciones y a la organización del trabajo, se trata de dimensiones claves en la salud del trabajador, en su entorno, y en los procesos de asistencia al paciente y su familia. Este estudio nos permite afirmar la importancia a nivel organizacional y de políticas de salud, de generar entornos laborales seguros y saludables. La emergencia sanitaria generada por el COVID 19, expuso y agudizó la tensión de los sistemas sanitarios y su impacto en la salud y bienestar del personal.


The COVID-19 health emergency impacted health workers, revealing: subjective discomfort and high rates of anxiety and depression. The objective of this work is to analyze the experiences of health workers during the pandemic. It was carried out from the analysis of the answers obtained in the open question of the self-administered form of the Héroes Uruguay project. The target population was the staff of the health services integrated into the National Integrated Health System at the three levels of care. The responses were grouped and categorized based on recurring themes. The working conditions category was the most mentioned theme, followed by work organization and experiences. We carry out another categorization of the subjective senses during the pandemic, nine categories are the most frequent, with 86% of the subjective senses: anxiety and stress, fear, tiredness, lack of social support and overload are the most mentioned. The results show that most of the answers refer to the conditions and organization of work, these are key dimensions in the worker's health, in his environment, and in the patient assisted and his family. This study allows us to affirm the importance at the organizational and health policy level of generating safe and healthy work environments. The health emergency generated by COVID 19 exposed and exacerbated the tension in health systems and its impact on the health and well-being of personnel.


A emergência sanitária da COVID-19 impactou os trabalhadores da saúde, revelando: desconforto subjetivo e altos índices de ansiedade e depressão. O objetivo deste trabalho é analisar as vivências dos trabalhadores da saúde durante a pandemia. Foi realizada a partir da análise das respostas obtidas na questão aberta do formulário autoaplicável do projeto Héroes Uruguai. A população alvo foram os trabalhadores dos serviços de saúde integrados no Sistema Único de Saúde Integrado nos três níveis de cuidados. As respostas foram agrupadas e categorizadas com base em temas recorrentes. A categoria condições de trabalho foi o tema mais citado, seguido de organização do trabalho e experiências. Realizamos outra categorização dos sentidos subjetivos durante a pandemia, nove categorias são as mais frequentes, com 86% dos sentidos subjetivos: ansiedade e estresse, medo, cansaço, falta de apoio social e sobrecarga são os mais citados. Os resultados mostram que a maioria das respostas se refere às condições e organização do trabalho, dimensões fundamentais na saúde do trabalhador, em seu ambiente, e no paciente assistido e sua família. Este estudo permite afirmar a importância a nível organizacional e da política de saúde de gerar ambientes de trabalho seguros e saudáveis. A emergência de saúde gerada pelo COVID 19 expôs e exacerbou a tensão nos sistemas de saúde e seu impacto na saúde e bem-estar do pessoal.


Assuntos
Humanos , Masculino , Feminino , Saúde Mental , Pessoal de Saúde/psicologia , Estresse Ocupacional/etiologia , Uruguai , Distribuição por Sexo , Pandemias , COVID-19/epidemiologia
20.
Zootaxa ; 5165(2): 191-216, 2022 Jul 14.
Artigo em Inglês | MEDLINE | ID: mdl-36095472

RESUMO

Although the diversity (~35 species) and worldwide distribution of goats (Ruminantia, Bovidae, Caprinae) are significant, studies on the diversity of symbiont ciliates in these mammals are scarce in comparison to other ruminants. The present work is a review and checklist of species based on taxonomic, morphologic, and ecologic studies of rumen ciliate protozoa in goats, presenting geographic distribution and hosts, as well as estimating the macroevolutionary relationships of the species observed in the studies. To that end, all of the available literature on databases was reviewed, the schematic drawings were made based on information present in the original description of the taxa, and the phylogenetic relationships were inferred based on Maximum Likelihood and Bayesian Inference analyses. According to our review, 72 species and 14 genera of ciliates have been associated with goats. Through the analysis of the association between ciliate genera and caprine hosts, it was shown that ciliates are more associated with domestic animals (Capra hircus14 genera) than wild ones (Rupicapra rupicaprasix genera, Capra ibexone genus, Capra pyrenaicaone genus). Thirteen countries were identified in the distribution map as having had reports of ciliate species associated with goats. The interaction networks of ciliates and their hosts showed that the species of ciliates associated with goats also occur in other herbivore mammal species. The recovered phylogenetic hypotheses show that the ciliate species in goats form a non-monophyletic group with maximum and minimum ages of ~8.2My and ~2.4My. We have also found that a large portion of the studies on the diversity of ciliates in goats does not employ all necessary techniques in an integrative way, despite it being essential for detailed descriptions and better knowledge of this fraction of biodiversity.


Assuntos
Alveolados , Cilióforos , Animais , Teorema de Bayes , Cilióforos/genética , Cabras , Especificidade de Hospedeiro , Filogenia , Rúmen/parasitologia
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