RESUMO
Density Functional Theory (DFT) is extensively used in theoretical and computational chemistry to study molecular and crystal properties across diverse fields, including quantum chemistry, materials physics, catalysis, biochemistry, and surface science. Despite advances in DFT hardware and software for optimized geometries, achieving consensus in molecular structure comparisons with experimental counterparts remains a challenge. This difficulty is exacerbated by the lack of automated bond length comparison tools, resulting in labor-intensive and error-prone manual processes. To address these challenges, we propose MolGC, a Molecular Geometry Comparator algorithm that automates the comparison of optimized geometries from different theoretical levels. MolGC calculates the mean absolute error (MAE) of bond lengths by integrating data from various DFT software. It provides interactive and customizable visualization of geometries, enabling users to explore different views for enhanced analysis. In addition, it saves MAE computations for further analysis and offers a comprehensive statistical summary of the results. MolGC effectively addresses complex graph labeling challenges, ensuring accurate identification and categorization of bonds in diverse chemical structures. It achieves a 98.91% average rate in correct bond label assignments on an antibiotics dataset, showcasing its effectiveness for comparing molecular bond lengths across geometries of varying complexity and size. The executable file and software resources for running MolGC can be downloaded from https://github.com/AbimaelGP/MolGC/tree/main .
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La laringe se localiza en la encrucijada aerodigestiva; cualquier patología que la comprometa tendrá repercusión en la respiración, la deglución y/o la voz. Se divide en tres regiones: la supraglotis (comprende la epiglotis, las bandas ventriculares y los ventrículos laríngeos), la glotis (espacio limitado por las cuerdas vocales) y la subglotis (zona más estrecha de la vía aérea pediátrica y único punto rodeado en su totalidad por cartílago: el anillo cricoides). La obstrucción laríngea se puede presentar como una condición aguda potencialmente fatal o como un proceso crónico. El síntoma principal es el estridor inspiratorio o bifásico. La etiología varía mucho según la edad y puede ser de origen congénito, inflamatorio, infeccioso, traumático, neoplásico o iatrogénico. Se describen las patologías que ocasionan obstrucción laríngea con más frecuencia o que revisten importancia por su gravedad, sus síntomas orientadores para el diagnóstico presuntivo, los estudios complementarios y el tratamiento.
The larynx is at the aerodigestive crossroads; any pathology that involves it will have an impact on breathing, swallowing and/or the voice. It`s divided into three regions: supraglottis (includes epiglottis, ventricular bands and laryngeal ventricles), glottis (space limited by the vocal cords) and subglottis (narrowest area of pediatric airway and the only point of larynx completely surrounded by cartilage: the cricoid ring). Laryngeal obstruction can present as a potentially fatal acute condition or as a chronic process. The main symptom is inspiratory or biphasic stridor. The etiology varies widely according to age and it may be of congenital, inflammatory, infectious, traumatic, neoplastic or iatrogenic origin. We describe the pathologies that cause laryngeal obstruction, either those that occur very often or those which are important for their severity, their guiding symptoms to the presumptive diagnosis, additional studies and treatment.
Assuntos
Humanos , Criança , Pediatria , Doenças da Laringe/diagnóstico , Doenças da Laringe/etiologia , Obstrução das Vias Respiratórias/etiologia , Laringe/patologia , Algoritmos , Doenças da Laringe/terapiaRESUMO
The larynx is at the aerodigestive crossroads; any pathology that involves it will have an impact on breathing, swallowing and/or the voice. It`s divided into three regions: supraglottis (includes epiglottis, ventricular bands and laryngeal ventricles), glottis (space limited by the vocal cords) and subglottis (narrowest area of pediatric airway and the only point of larynx completely surrounded by cartilage: the cricoid ring). Laryngeal obstruction can present as a potentially fatal acute condition or as a chronic process. The main symptom is inspiratory or biphasic stridor. The etiology varies widely according to age and it may be of congenital, inflammatory, infectious, traumatic, neoplastic or iatrogenic origin. We describe the pathologies that cause laryngeal obstruction, either those that occur very often or those which are important for their severity, their guiding symptoms to the presumptive diagnosis, additional studies and treatment.
La laringe se localiza en la encrucijada aerodigestiva; cualquier patología que la comprometa tendrá repercusión en la respiración, la deglución y/o la voz. Se divide en tres regiones: la supraglotis (comprende la epiglotis, las bandas ventriculares y los ventrículos laríngeos), la glotis (espacio limitado por las cuerdas vocales) y la subglotis (zona más estrecha de la vía aérea pediátrica y único punto rodeado en su totalidad por cartílago: el anillo cricoides). La obstrucción laríngea se puede presentar como una condición aguda potencialmente fatal o como un proceso crónico. El síntoma principal es el estridor inspiratorio o bifásico. La etiología varía mucho según la edad y puede ser de origen congénito, inflamatorio, infeccioso, traumático, neoplásico o iatrogénico. Se describen las patologías que ocasionan obstrucción laríngea con más frecuencia o que revisten importancia por su gravedad, sus síntomas orientadores para el diagnóstico presuntivo, los estudios complementarios y el tratamiento.
Assuntos
Obstrução das Vias Respiratórias , Doenças da Laringe , Laringe , Pediatria , Obstrução das Vias Respiratórias/etiologia , Algoritmos , Criança , Humanos , Doenças da Laringe/diagnóstico , Doenças da Laringe/etiologia , Doenças da Laringe/terapia , Laringe/patologiaRESUMO
La prevalencia de artrosis de cadera en personas mayores de 45 años es de 9.2% y 27% de ellos evidencian signos radiológicos de la enfermedad, siendo el dolor uno de los motivos de consulta más comunes de quienes acuden al médico general y al ortopedista. La historia clínica precisa y el examen físico adecuado pueden llevar al clínico a determinar el origen del dolor. Sin embargo, nuestra experiencia en la consulta es que la mayoría de los médicos generales no conocen cuáles son los síntomas de la patología de la cadera. El objetivo de este artículo es presentar una guía práctica de su evaluación clínica y la patología más común, que sea útil para el estudiante de medicina, el médico general y el especialista. El artículo se desarrollará en el orden en que se realiza la evaluación de la cadera para al final poder tener un diagnóstico claro.
The prevalence of osteoarthritis of the hip among people over 45 years of age is 9.2% and 27% of them show radiological signs of this joint disorder, with pain being one of the most common reasons for consultation of patients seen by general practitioners and orthopedic surgeons. An accurate clinical history and a proper physical examination can lead the clinician to determine the origin of the pain. However, our experience in office visits shows that most general practitioners are unaware of the symptoms of hip disorders. The purpose of this article is to present a practice guideline for clinical examination of the hip and the most common disorders, which is useful for the medical student, general practitioner and specialist. The article will outline the steps in which hip evaluation is performed to obtain a clear diagnosis in the end
Assuntos
Humanos , Masculino , Feminino , Pessoa de Meia-Idade , Exame Físico , Quadril , Dor , Osteoartrite do Quadril , ArticulaçõesRESUMO
BACKGROUND: Malaria is highly heterogeneous: its changing malaria microepidemiology needs to be addressed to support malaria elimination efforts at the regional level. METHODS: A 3-year, population-based cohort study in 2 settings in the Peruvian Amazon (Lupuna, Cahuide) followed participants by passive and active case detection from January 2013 to December 2015. Incidence and prevalence rates were estimated using microscopy and polymerase chain reaction (PCR). RESULTS: Lupuna registered 1828 infections (1708 Plasmodium vivax, 120 Plasmodium falciparum; incidence was 80.7 infections/100 person-years (95% confidence interval [CI] , 77.1-84.5). Cahuide detected 1046 infections (1024 P vivax, 20 P falciparum, 2 mixed); incidence was 40.2 infections/100 person-years (95% CI, 37.9-42.7). Recurrent P vivax infections predominated onwards from 2013. According to PCR data, submicroscopic predominated over microscopic infections, especially in periods of low transmission. The integration of parasitological, entomological, and environmental observations evidenced an intense and seasonal transmission resilient to standard control measures in Lupuna and a persistent residual transmission after severe outbreaks were intensively handled in Cahuide. CONCLUSIONS: In 2 exemplars of complex local malaria transmission, standard control strategies failed to eliminate submicroscopic and hypnozoite reservoirs, enabling persistent transmission.
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Malária Falciparum , Malária Vivax , Estudos de Coortes , Humanos , Malária Falciparum/epidemiologia , Malária Falciparum/transmissão , Malária Vivax/epidemiologia , Malária Vivax/transmissão , Peru/epidemiologia , Plasmodium falciparum , Plasmodium vivax , PrevalênciaRESUMO
PURPOSE: Institutional arthroplasty registries are very popular nowadays; however, very few efforts have been made in order to standardize the information to be collected, thus limiting the possibility of inter-institutional data interpretation. This manuscript reports the results of a single-country consensus designed to define the minimum standardized dataset to be recorded within an institutional arthroplasty registry. METHODS: A national consensus was carried out among all members of the Colombian Society of Hip and Knee Surgeons using the Delphi method. Eleven questions and answers comprising every potential domain of an institutional registry of hip and knee arthroplasty were defined. According to the methodology, anonymous voting and multiple discussion rounds were performed. Three levels of agreement were defined: Strong consensus: equal to or greater than 80%, weak consensus between 70 and 79.9%, and no consensus below 70%. RESULTS: All of the questions reached consensus level. The minimum dataset was defined to include demographic and clinical information, intraoperative and implant details, follow-up and early complications, implant survival, and functional outcome scores, as well as the validation model to assess information quality within the database. Currently, this dataset is being implemented voluntarily by the members of our national society. DISCUSSION: A national consensus is a feasible method to build homogeneous arthroplasty registries. We recommend such an exercise since it establishes the basis to compare and add data between institutions and the joint analysis of said information in a national registry.
Assuntos
Artroplastia de Quadril , Artroplastia do Joelho , Artroplastia de Quadril/efeitos adversos , Artroplastia do Joelho/efeitos adversos , Consenso , Hospitais , Humanos , Sistema de RegistrosRESUMO
OBJECTIVES/HYPOTHESIS: To identify factors associated to increased risk of extra-laryngeal spread in pediatric patients with recurrent respiratory papillomatosis (RRP). STUDY DESIGN: Retrospective chart review. METHODS: A retrospective study was conducted evaluating the clinical charts of patients younger than 16 years with histopathologically confirmed RRP treated between January 2014 and December 2018. Characteristics of patients with and without extra-laryngeal disease dissemination were compared. Odds ratios were calculated and multivariate logistic regression analysis was performed. RESULTS: Data from 82 patients were analyzed. Mean age at symptom onset was 42 months. Fifteen (18.29%) patients had extra-laryngeal spread (ELS) at time of diagnosis and in four, the disease continued to spread to other sites. Of 67 patients with disease restricted to the larynx, 17 (25.37%) developed ELS during the disease course. Human papilloma virus (HPV) typing was performed in 49 (59.8%) patients; in 28 (57.1%) HPV subtype 6 was identified and in 21 (42.9%) HPV subtype 11. ELS was found in 11 patients with serotype 11 (52.38%) and in seven patients with serotype 6 (25%) (P = .048). Statistically significant differences for ELS were also found for age at diagnosis younger than 5 years (P = .045), presence of tracheostomy (P = .031), and need for adjuvant therapy (P = .010). CONCLUSIONS: Age at diagnosis of RRP younger than 5 years and presence of tracheostomy were factors related to ELS. A statistically significant association between infection with HPV subtype 11 and ELS were also observed. Adjuvant medication might be considered a protective factor against ELS. Laryngoscope, 131:1652-1656, 2021.
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Doenças da Laringe/diagnóstico , Infecções por Papillomavirus/diagnóstico , Infecções Respiratórias/diagnóstico , Índice de Gravidade de Doença , Adolescente , Antivirais/uso terapêutico , Criança , Pré-Escolar , Terapia Combinada/métodos , Terapia Combinada/estatística & dados numéricos , Papillomavirus Humano 11/isolamento & purificação , Papillomavirus Humano 6/isolamento & purificação , Humanos , Lactente , Doenças da Laringe/terapia , Doenças da Laringe/virologia , Masculino , Microcirurgia/estatística & dados numéricos , Infecções por Papillomavirus/terapia , Infecções por Papillomavirus/virologia , Fatores de Proteção , Infecções Respiratórias/terapia , Infecções Respiratórias/virologia , Estudos Retrospectivos , Fatores de Risco , Traqueostomia/estatística & dados numéricosRESUMO
The axolotl (Ambystoma mexicanum) is a caudate amphibian, which has an extraordinary ability to restore a wide variety of damaged structures by a process denominated epimorphosis. While the origin and potentiality of progenitor cells that take part during epimorphic regeneration are known to some extent, the metabolic changes experienced and their associated implications, remain unexplored. However, a circuit with a potential role as a modulator of cellular metabolism along regeneration is that formed by Lin28/let-7. In this study, we report two Lin28 paralogs and eight mature let-7 microRNAs encoded in the axolotl genome. Particularly, in the proliferative blastema stage amxLin28B is more abundant in the nuclei of blastemal cells, while the microRNAs amx-let-7c and amx-let-7a are most downregulated. Functional inhibition of Lin28 factors increase the levels of most mature let-7 microRNAs, consistent with an increment of intermediary metabolites of the Krebs cycle, and phenotypic alterations in the outgrowth of the blastema. In summary, we describe the primary components of the Lin28/let-7 circuit and their function during axolotl regeneration, acting upstream of metabolic reprogramming events.
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Resumen: Las llamadas armas no letales son parte del arsenal de las fuerzas de seguridad y están diseñadas para reprimir disturbios penitenciarios y protestas masivas en espacios públicos. La falsa idea de que la posibilidad de que causen lesiones graves y muerte es baja ha ayudado a extender su uso. Se presentan dos casos de muertes violentas causadas por impactos de los llamados proyectiles no letales utilizados por el personal policial encargado de la seguridad en los establecimientos de reclusión en nuestro país. Se cuestiona la seguridad de este tipo de armas y municiones en situaciones de estrés, en que no se puede garantizar una correcta utilización (distancia mínima y sector corporal de impacto). Se recomienda erradicar la denominación de "armas no letales" y sustituirla por otra más moderna y ajustada a la realidad como "armas menos letales".
Summary: The so-called non-lethal weapons are part of the weapon arsenal available to the police forces, and they were designed to control prison riots and massive protests in public spaces. The false idea they have low chances of causing severe lesions or death has contributed to their being more widely used. The study presents two cases of violent deaths caused by the impact of the so called non-lethal projectiles used by policemen in charge of security in the prisons of our country. Safety of this kind of weapons under stressful situations is questioned, since there is no guarantee for them to be used properly (minimum distance and impact body area). A recommendation is made to eradicate using the label "non-lethal weapons" and substitute it for a more modern and appropriate one, such as "less lethal weapons".
Resumo: As chamadas armas não letais fazem parte do arsenal das forças de segurança e têm como objetivo suprimir motins em prisões e protestos em massa em espaços públicos. O equívoco de que a possiblidade de causar de ferimentos graves e morte é baixa ajudou a espalhar seu uso. Há dois casos de mortes violentas causadas por impactos dos chamados projéteis não letais utilizados pelos policiais encarregados da segurança dos centros de detenção em nosso país. A segurança deste tipo de armas e munições é questionada em situações de estresse, em que não se pode garantir o uso correto (distância mínima e setor corporal de impacto). Recomenda-se erradicar o nome "armas não letais" e substituí-lo por um mais moderno e realista, como "armas menos letais".
Assuntos
Ferimentos por Arma de Fogo , Armas , Violência com Arma de FogoRESUMO
AIMS: In elderly patients with osteoarthritis and protrusio who require arthroplasty, dislocation of the hip is difficult due to migration of the femoral head. Traditionally, neck osteotomy is performed in situ, so this is not always achieved. Therefore, the purpose of this study is to describe a partial resection of the posterior wall in severe protrusio. METHODS: This is a descriptive observational study, which describes the surgical technique of the partial resection of the posterior wall during hip arthroplasty in patients with severe acetabular protrusio operated on between January 2007 and February 2017. RESULTS: In all, 49 hip arthroplasties were performed. The average age of patients was 60 years, and idiopathic was the most frequent aetiology of protrusio. All patients were treated with femoral head autograft and no intra- or postoperative complications were reported. No patients required revision surgery. CONCLUSION: Partial resection of the posterior wall demonstrated to be a safe surgical technique with 100% survival in a follow-up to ten years in total hip arthroplasty due to severe acetabular protrusio.Cite this article: Bone Joint Open 2020;1-7:431-437.