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1.
J Clin Microbiol ; 62(3): e0154523, 2024 03 13.
Artículo en Inglés | MEDLINE | ID: mdl-38329337

RESUMEN

Acute gastroenteritis (AGE) is a leading cause of morbidity and mortality worldwide across all age groups that disproportionally affects young children in low- and middle-income countries and immunocompromised patients in high-income countries. Regional outbreaks of AGE are typically detected by traditional microbiological detection methods that target limited organisms and are associated with low sensitivity and lengthy time-to-results. Combined, these may result in repeat testing, imprecise or delayed treatment, and delayed recognition of outbreaks. We conducted a multi-site prospective study comparing the BioCode Gastrointestinal Pathogen Panel (BioCode GPP) for the detection of 17 common bacterial, viral, and protozoan causes of gastroenteritis with reference methods, including stool culture, enzyme immunoassays, pathogen-specific PCR assays, and sequencing. One thousand five hundred fifty-eight residual, de-identified stool samples (unpreserved stool and stool in Cary-Blair transport medium) were enrolled and tested for 11 bacterial, 3 viral, and 3 protozoan pathogens. BioCode GPP and reference methods were positive for 392 (25.2%) and 283 (18.2%) samples, respectively (P < 0.0001). In this study, the BioCode GPP and reference methods detected 69 and 65 specimens positive for Clostridioides difficile, 51 and 48 for enteroaggregative Escherichia coli, 33 and 27 for enterotoxigenic E. coli, 50 and 47 for norovirus GI/GII, and 30 and 22 for rotavirus A, respectively. The BioCode GPP showed good positive and negative agreements for each pathogen ranging from 89.5% to 100%, with overall sensitivity and specificity of 96.1% and 99.7%, post adjudication. The BioCode GPP detected >1 pathogens in 49 samples, representing 12.5% of the total 392 positive specimens. IMPORTANCE: This study highlights performance of a novel technology for timely and accurate detection and differentiation of 17 common bacterial, viral, and protozoan causes of gastroenteritis. Utilizing molecular tests such as the BioCode Gastrointestinal Pathogen Panel may improve the detection of gastrointestinal pathogens and provide actionable results, particularly for patient populations at most risk.


Asunto(s)
Bacteriófagos , Escherichia coli Enterotoxigénica , Gastroenteritis , Norovirus , Rotavirus , Humanos , Diarrea/diagnóstico , Heces/microbiología , Gastroenteritis/diagnóstico , Estudios Prospectivos , Sensibilidad y Especificidad
2.
J Clin Microbiol ; 62(1): e0109623, 2024 01 17.
Artículo en Inglés | MEDLINE | ID: mdl-38054730

RESUMEN

Rapid diagnostic tests (RDTs) for bloodstream infections have the potential to reduce time to appropriate antimicrobial therapy and improve patient outcomes. Previously, an in-house, lipid-based, matrix-assisted laser desorption/ionization-time of flight mass spectrometry (MALDI-TOF MS) method, Fast Lipid Analysis Technique (FLAT MS), has shown promise as a rapid pathogen identification method. In this study, FLAT MS for direct from blood culture identification was evaluated and compared to FDA-cleared identification methods using the Benefit-risk Evaluation Framework (BED-FRAME) analysis. FLAT MS was evaluated and compared to Bruker Sepsityper and bioMérieux BioFire FilmArray BCID2 using results from a previous study. For this study, 301 positive blood cultures were collected from the University of Maryland Medical Center. The RDTs were compared by their sensitivities, time-to-results, hands-on time, and BED-FRAME analysis. The overall sensitivity of all platforms compared to culture results from monomicrobial-positive blood cultures was 88.3%. However, the three RDTs differed in their accuracy for identifying Gram-positive bacteria, Gram-negative bacteria, and yeast. Time-to-results for FLAT MS, Sepsityper, and BioFire BCID2 were all approximately one hour. Hands-on times for FLAT MS, Sepsityper, and BioFire BCID2 were 10 (±1.3), 40 (±2.8), and 5 (±0.25) minutes, respectively. BED-FRAME demonstrated that each RDT had utility at different pathogen prevalence and relative importance. BED-FRAME is a useful tool that can used to determine which RDT is best for a healthcare center.


Asunto(s)
Bacteriemia , Sepsis , Humanos , Bacteriemia/diagnóstico , Bacteriemia/microbiología , Prueba de Diagnóstico Rápido , Técnicas Bacteriológicas/métodos , Sepsis/diagnóstico , Cultivo de Sangre , Espectrometría de Masa por Láser de Matriz Asistida de Ionización Desorción/métodos , Lípidos
3.
Nat Mater ; 22(12): 1540-1547, 2023 Dec.
Artículo en Inglés | MEDLINE | ID: mdl-37845319

RESUMEN

The thermal distillation of crude oil mixtures is an energy-intensive process, accounting for nearly 1% of global energy consumption. Membrane-based separations are an appealing alternative or tandem process to distillation due to intrinsic energy efficiency advantages. We developed a family of spirocyclic polytriazoles from structurally diverse monomers for membrane applications. The resulting polymers were prepared by a convenient step-growth method using copper-catalysed azide-alkyne cycloaddition, providing very fast reaction rates, high molecular weights and solubilities in common organic solvents and non-interconnected microporosity. Fractionation of whole Arabian light crude oil and atmospheric tower bottom feeds using these materials enriched the low-boiling-point components and removed trace heteroatom and metal impurities (comparable performance with the lighter feed as the commercial polyimide, Matrimid), demonstrating opportunities to reduce the energy cost of crude oil distillation with tandem membrane processes. Membrane-based molecular separation under these demanding conditions is made possible by high thermal stability and a moderate level of dynamic chain mobility, leading to transient interconnections between micropores, as revealed by the calculations of static and swollen pore structures.

4.
FEMS Yeast Res ; 242024 01 09.
Artículo en Inglés | MEDLINE | ID: mdl-38218591

RESUMEN

Among molecular biologists, the group of fungi called Saccharomycotina is famous for its yeasts. These yeasts in turn are famous for what they have in common-genetic, biochemical, and cell-biological characteristics that serve as models for plants and animals. But behind the apparent homogeneity of Saccharomycotina species lie a wealth of differences. In this review, we discuss traits that vary across the Saccharomycotina subphylum. We describe cases of bright pigmentation; a zoo of cell shapes; metabolic specialties; and species with unique rules of gene regulation. We discuss the genetics of this diversity and why it matters, including insights into basic evolutionary principles with relevance across Eukarya.


Asunto(s)
Ascomicetos , Ascomicetos/genética , Evolución Biológica , Levaduras/genética , Fenotipo
5.
BMC Neurol ; 24(1): 31, 2024 Jan 17.
Artículo en Inglés | MEDLINE | ID: mdl-38233770

RESUMEN

BACKGROUND: SCN8A-related disorders are a group of variable conditions caused by pathogenic variations in SCN8A. Online Mendelian Inheritance in Man (OMIM) terms them as developmental and epileptic encephalopathy 13, benign familial infantile seizures 5 or cognitive impairment with or without cerebellar ataxia. METHODS: In this study, we describe clinical and genetic results on eight individuals from six families with SCN8A pathogenic variants identified via exome sequencing. RESULTS: Clinical findings ranged from normal development with well-controlled epilepsy to significant developmental delay with treatment-resistant epilepsy. Three novel and three reported variants were observed in SCN8A. Electrophysiological analysis in transfected cells revealed a loss-of-function variant in Patient 4. CONCLUSIONS: This work expands the clinical and genotypic spectrum of SCN8A-related disorders and provides electrophysiological results on a novel loss-of-function SCN8A variant.


Asunto(s)
Disfunción Cognitiva , Epilepsia Generalizada , Epilepsia , Humanos , Epilepsia/genética , Genotipo , Fenotipo , Mutación/genética , Canal de Sodio Activado por Voltaje NAV1.6/genética
6.
J Chem Phys ; 161(3)2024 Jul 21.
Artículo en Inglés | MEDLINE | ID: mdl-39007390

RESUMEN

Metal-organic frameworks (MOFs) are promising candidate materials for photo-driven processes. Their crystalline and tunable structure makes them well-suited for placing photoactive molecules at controlled distances and orientations that support processes such as light harvesting and photocatalysis. In order to optimize their performance, it is important to understand how these molecules evolve shortly after photoexcitation. Here, we use resonance Raman intensity analysis (RRIA) to quantify the excited state nuclear distortions of four modified UiO-68 MOFs. We find that stretching vibrations localized on the central ring within the terphenyl linker are most distorted upon interaction with light. We use a combined computational and experimental approach to create a picture of the early excited state structure of the MOFs upon photoactivation. Overall, we show that RRIA is an effective method to probe the excited state structure of photoactive MOFs and can guide the synthesis and optimization of photoactive designs.

7.
Inj Prev ; 2024 Feb 09.
Artículo en Inglés | MEDLINE | ID: mdl-38336480

RESUMEN

OBJECTIVE: Gun safety practices can play a pivotal role in preventing suicide and unintentional injuries involving a firearm. This study aimed to assess whether psychosocial well-being, measured by emotional support, feeling of social isolation and life satisfaction, influenced safe storage practices among individuals who had firearms in or around their home. METHODS: Data are from the firearm safety module of the 2022 Behavioural Risk Factor Surveillance System survey of 11 722 individuals having firearms and living in California, Minnesota, Nevada, New Mexico and Ohio. Respondents were asked to identify how guns were stored in their homes including: (1) not loaded, (2) loaded but locked and (3) loaded and unlocked. Multinomial logistic regression models with controls for sociodemographic correlates assess the relative risks of certain storage measures. RESULTS: Relative to the base outcome of not loaded, the adjusted relative risks of having firearms loaded and unlocked among individuals who usually/always felt socially isolated were 1.72 (95% CI: 1.02 to 2.88) times that of individuals who never felt socially isolated. The adjusted risks among individuals who were dissatisfied with their life were 1.82 (95% CI: 1.02 to 3.24) times that of their counterparts who were very satisfied. The adjusted risks were not statistically significant among individuals who rarely/never received needed emotional support compared with individuals who always received support. CONCLUSION: The results suggest a strong relationship between social isolation and life satisfaction and safe storage practices at home. Policies designed to improve psychosocial well-being, therefore, may present an important opportunity for preventing unintentional firearm injuries.

8.
BMC Health Serv Res ; 24(1): 343, 2024 Mar 15.
Artículo en Inglés | MEDLINE | ID: mdl-38491374

RESUMEN

BACKGROUND: Critical care nurses (CCNs) are routinely exposed to highly stressful situations, and at high-risk of suffering from work-related stress and developing burnout. Thus, supporting CCN wellbeing is crucial. One approach for delivering this support is by preparing CCNs for situations they may encounter, drawing on evidence-based techniques to strengthen psychological coping strategies. The current study tailored a Resilience-boosting psychological coaching programme [Reboot] to CCNs. Other healthcare staff receiving Reboot have reported improvements in confidence in coping with stressful clinical events and increased psychological resilience. The current study tailored Reboot for online, remote delivery to CCNs (as it had not previously been delivered to nurses, or in remote format), to (1) assess the feasibility of delivering Reboot remotely, and to (2) provide a preliminary assessment of whether Reboot could increase resilience, confidence in coping with adverse events and burnout. METHODS: A single-arm mixed-methods (questionnaires, interviews) before-after feasibility study design was used. Feasibility was measured via demand, recruitment, and retention (recruitment goal: 80 CCNs, retention goal: 70% of recruited CCNs). Potential efficacy was measured via questionnaires at five timepoints; measures included confidence in coping with adverse events (Confidence scale), Resilience (Brief Resilience Scale), depression (PHQ-9) and burnout (Oldenburg-Burnout-Inventory). Intention to leave (current role, nursing more generally) was measured post-intervention. Interviews were analysed using Reflexive Thematic Analysis. RESULTS: Results suggest that delivering Reboot remotely is feasible and acceptable. Seventy-seven nurses were recruited, 81% of whom completed the 8-week intervention. Thus, the retention rate was over 10% higher than the target. Regarding preliminary efficacy, follow-up measures showed significant increases in resilience, confidence in coping with adverse events and reductions in depression, burnout, and intention to leave. Qualitative analysis suggested that CCNs found the psychological techniques helpful and particularly valued practical exercises that could be translated into everyday practice. CONCLUSION: This study demonstrates the feasibility of remote delivery of Reboot and potential efficacy for CCNs. Results are limited due to the single-arm feasibility design; thus, a larger trial with a control group is needed.


Asunto(s)
Agotamiento Profesional , Tutoría , Resiliencia Psicológica , Humanos , Depresión , Intención , Agotamiento Profesional/prevención & control , Agotamiento Profesional/psicología , Habilidades de Afrontamiento , Cuidados Críticos , Encuestas y Cuestionarios
9.
J Postgrad Med ; 70(3): 166-168, 2024 Jul 01.
Artículo en Inglés | MEDLINE | ID: mdl-39132858

RESUMEN

ABSTRACT: Medullary nephrocalcinosis is an uncommon manifestation of primary hyperaldosteronism (PHA) and the exact etiology of this association is still debated. Here we report three cases of PHA with medullary nephrocalcinosis and how medullary nephrocalcinosis in one patient led to misdiagnosis as renal tubular acidosis (RTA). Although PHA and RTA can share overlapping symptoms, careful evaluation of clinical presentation, biochemical tests, and imaging studies are essential to differentiate between the two conditions and ensure appropriate management. Also, awareness of this uncommon manifestation of PHA is essential to avoid misdiagnosis as tubulopathy, as this may delay the treatment.


Asunto(s)
Hiperaldosteronismo , Nefrocalcinosis , Humanos , Hiperaldosteronismo/diagnóstico , Hiperaldosteronismo/complicaciones , Masculino , Nefrocalcinosis/etiología , Nefrocalcinosis/diagnóstico , Femenino , Adulto , Acidosis Tubular Renal/diagnóstico , Acidosis Tubular Renal/complicaciones , Diagnóstico Diferencial , Persona de Mediana Edad , Tomografía Computarizada por Rayos X
10.
Health Promot Int ; 39(3)2024 Jun 01.
Artículo en Inglés | MEDLINE | ID: mdl-38949405

RESUMEN

Health literacy is an increasingly required need to help individuals, families and communities manage their health and health conditions. It is linked with better self-adherence to treatments, use of resources, access to care and overall reduced costs in healthcare. In the Gulf Cooperation Council (GCC), which comprises Bahrain, Kuwait, Oman, Qatar, Saudi Arabia and the United Arab Emirates, various health literacy programs are implemented across states to address people's unique and complex healthcare needs. This article aims to examine the current literature and assess the factors that influence the outcomes of health literacy programs within the GCC. An integrative review methodology has been conducted to pursue a comprehensive understanding of health literacy interventions in the GCC. This investigative approach was shaped by Whittemore and Knafl's framework (2005), which includes problem identification, literature search, data evaluation, data analysis and presentation. The literature on the effectiveness of health literacy interventions and the factors that shape them are notably limited worldwide and within the GCC region. This integrative review addresses this knowledge gap and highlights the significance of key themes such as sessions, evaluation and improvement in shaping health literacy outcomes within the GCC region. Through this integrative review, the three main themes of sessions, evaluation and improvement were identified as influencing the outcomes of health literacy programs within the GCC.


Asunto(s)
Alfabetización en Salud , Humanos , Medio Oriente , Promoción de la Salud/métodos , Evaluación de Programas y Proyectos de Salud
11.
J Therm Biol ; 120: 103814, 2024 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-38402729

RESUMEN

Urbanization alters natural landscapes and creates unique challenges for urban wildlife. Similarly, the Urban Heat Island (UHI) effect can produce significantly elevated temperatures in urban areas, and we have a relatively poor understanding of how this will impact urban biodiversity. In particular, most studies quantify the UHI using broad-scale climate data rather than assessing microclimate temperatures actually experienced by organisms. In addition, studies often fail to address spatial and temporal complexities of the UHI. Here we examine the thermal microclimate and UHI experienced in the web of Western black widow spiders (Latrodectus hesperus), a medically-important, superabundant urban pest species found in cities across the Western region of North America. We do this using replicate urban and desert populations across an entire year to account for seasonal variation in the UHI, both within and between habitats. Our findings reveal a strong nighttime, but no daytime, UHI effect, with urban spider webs being 2-5 °C warmer than desert webs at night. This UHI effect is most prominent during the spring and least prominent in winter, suggesting that the UHI need not be most pronounced when temperatures are most elevated. Urban web temperatures varied among urban sites in the daytime, whereas desert web temperatures varied among desert sites in the nighttime. Finally, web temperature was significantly positively correlated with a spider's boldness, but showed no relationship with voracity towards prey, web size, or body condition. Understanding the complexities of each organism's thermal challenges, the "functional microclimate", is crucial for predicting the impacts of urbanization and climate change on urban biodiversity and ecosystem functioning.


Asunto(s)
Artrópodos , Araña Viuda Negra , Animales , Temperatura , Calor , Ciudades , Microclima , Ecosistema
12.
Angew Chem Int Ed Engl ; : e202409150, 2024 Jul 24.
Artículo en Inglés | MEDLINE | ID: mdl-39046732

RESUMEN

Incorporating diverse components into metal-organic frameworks (MOFs) can expand their scope of properties and applications. Stratified MOFs (sMOFs) consist of compositionally unique concentric domains (strata), offering unprecedented complexity through partitioning of structural and functional components. However, the labile nature ofmetal-ligand coordination handicaps achieving compositionally-distinct domains due to ligand exchange reactions occurring concurrently with secondary strata growth. To achieve complex sMOF compositions, characterizing and controlling the competing processes of new strata growth and ligand exchange are vital. This work systematicallyexamines controlling ligand exchange in UiO-67 sMOFs by tuning ligand sterics. We present quantitative methods for assessing and visualizing the outcomes of strata growth and ligand exchange that rely on high-angle annular dark-field images and elemental mapping via scanning transmission electron microscopy-energy dispersive X-ray spectroscopy. In addition, we leverage ligand sterics to create 'blocking layers' that minimize ligand exchange between strata which are particularly susceptible to ligand exchange and inter-strata ligand mixing. Finally, we evaluate strata compositional integrity in various solvents and find that sMOFs can maintain their compositions for >12 months in some cases.Collectively, these studies and methods enhance understanding and control over ligand placement in multi-domain MOFs, factors that underscore careful tunning of properties and function.

13.
Clin Infect Dis ; 76(9): 1550-1558, 2023 05 03.
Artículo en Inglés | MEDLINE | ID: mdl-36533704

RESUMEN

BACKGROUND: We assessed how laboratories use and handle reporting of results of rapid diagnostics performed on positive blood culture broths, with a focus on antimicrobial resistance (AMR) markers. METHODS: A survey assembled by the Antibacterial Resistance Leadership Group Diagnostics Committee was circulated from December 2020 to May 2021. The survey was sent to local hospitals, shared on the ClinMicroNet and Division C listservs, and included in a College of American Pathologists proficiency testing survey. RESULTS: Ninety-six laboratories of various sizes across the United States (95%) and outside of the United States (5%) participated. Of the laboratories that had at least 1 rapid diagnostic in place (94%), significant heterogeneity in methods used and reporting practices was found across community (52%) and academic (40%) laboratories serving hospitals of various sizes. Respondents had implemented 1 to 6 different panels/platforms for a total of 31 permutations. Methods of reporting rapid organism identification and AMR results varied from listing all targets as "detected"/"not detected" (16-22%) without interpretive guidance, to interpreting results (23-42%), or providing therapeutic guidance comments to patient-facing healthcare teams (3-17%). CONCLUSIONS: Current approaches to reporting molecular AMR test results from positive blood culture vary significantly across clinical laboratories. Providing interpretative comments with therapeutic guidance alongside results reported may assist clinicians who are not well-versed in genetic mechanisms of AMR. However, this is currently not being done in all clinical laboratories. Standardized strategies for AMR gene result reporting are needed.


Asunto(s)
Antibacterianos , Farmacorresistencia Bacteriana , Humanos , Estados Unidos , Antibacterianos/farmacología , Antibacterianos/uso terapéutico , Liderazgo , Cultivo de Sangre , Encuestas y Cuestionarios
14.
Clin Infect Dis ; 76(3): e1202-e1207, 2023 02 08.
Artículo en Inglés | MEDLINE | ID: mdl-35776131

RESUMEN

BACKGROUND: Clostridioides difficile is the most common cause of healthcare-associated infections in the United States. It is unknown whether universal gown and glove use in intensive care units (ICUs) decreases acquisition of C. difficile. METHODS: This was a secondary analysis of a cluster-randomized trial in 20 medical and surgical ICUs in 20 US hospitals from 4 January 2012 to 4 October 2012. After a baseline period, ICUs were randomized to standard practice for glove and gown use versus the intervention of all healthcare workers being required to wear gloves and gowns for all patient contact and when entering any patient room (contact precautions). The primary outcome was acquisition of toxigenic C. difficile determined by surveillance cultures collected on admission and discharge from the ICU. RESULTS: A total of 21 845 patients had both admission and discharge perianal swabs cultured for toxigenic C. difficile. On admission, 9.43% (2060/21 845) of patients were colonized with toxigenic C. difficile. No significant difference was observed in the rate of toxigenic C. difficile acquisition with universal gown and glove use. Differences in acquisition rates in the study period compared with the baseline period in control ICUs were 1.49 per 100 patient-days versus 1.68 per 100 patient-days in universal gown and glove ICUs (rate difference, -0.28; generalized linear mixed model, P = .091). CONCLUSIONS: Glove and gown use for all patient contact in medical and surgical ICUs did not result in a reduction in the acquisition of C. difficile compared with usual care. CLINICAL TRIALS REGISTRATION: NCT01318213.


Asunto(s)
Clostridioides difficile , Infección Hospitalaria , Humanos , Clostridioides , Infección Hospitalaria/epidemiología , Infección Hospitalaria/prevención & control , Ropa de Protección , Control de Infecciones
15.
J Fluoresc ; 2023 Oct 02.
Artículo en Inglés | MEDLINE | ID: mdl-37782446

RESUMEN

Narrow band gap oxide materials that harvest visible light have gained considerable attention for numerous visible light mediated applications. In this current work, a typical Mg doped CuO bulk material was prepared by a simple wet chemical method. The prepared material was annealed in three different temperatures viz.; 300 °C, 400 and 500 °C in air atmosphere to tune the optical band gap. XRD studies reveal that the average crystallite size increases with increase in annealing temperature. FESEM images of all the samples show their bulk nature with different grain sizes and morphologies. XPS survey scan spectra exhibit photoelectron emissions of Cu2p, O1s and Mg 1s with binding energies 933.69 eV, 533.41 eV and 1304.2 eV for all the samples and validated the effective incorporation of Mg ions into the CuO lattice. PL spectra reveal the polychromatic UV- visible luminescence bands for all the annealed samples, whereby the PL intensity is found to be decreasing as the annealing temperature increases. Finally, the band gap decreases with annealing temperature and indicates that the sample annealed at 500 °C can be exploited for visible light assisted applications such as solar cells, photocatalysis and photoelectrochemical cell.

16.
J Phys Chem A ; 127(7): 1750-1759, 2023 Feb 23.
Artículo en Inglés | MEDLINE | ID: mdl-36787213

RESUMEN

Density functional theory (DFT) suffers from self-interaction errors (SIEs) that generally result in the underestimation of chemical reaction barrier heights. This is commonly attributed to the tendency of density functional approximations to overstabilize delocalized densities that typically occur in the stretched bonds of transition state structures. The Perdew-Zunger self-interaction correction (PZSIC) and locally scaled self-interaction correction (LSIC) improve the prediction of barrier heights of chemical reactions, with LSIC giving better accuracy than PZSIC on average. These methods employ an orbital-by-orbital correction scheme to remove the one-electron SIE. In the context of barrier heights, this allows an analysis of how the self-interaction correction (SIC) for each orbital contributes to the calculated barriers using Fermi-Löwdin orbitals (FLOs). We hypothesize that the SIC contribution to the reaction barrier comes mainly from a limited number of orbitals that are directly involved in bond-breaking and bond-making in the reaction transition state. We call these participant orbitals (POs), in contrast to spectator orbitals (SOs) which are not directly involved in changes to the bonding. Our hypothesis is that ΔETotalSIC ≈ ΔEPOSIC, where ΔETotalSIC is the difference in the SIC corrections for the reactants or products and the transition state. We test this hypothesis for the reaction barriers of the BH76 benchmark set of reactions. We find that the stretched-bond orbitals indeed make the largest individual SIC contributions to the barriers. These contributions increase the barrier heights relative to LSDA, which underpredicts the barrier. However, the full stretched-bond hypothesis does not hold in all cases for either PZSIC or LSIC. There are many cases where the total SIC contribution from the SOs is significant and cannot be ignored. The size of the SIC contribution to the barrier height is a key indicator. A large SIC correction is correlated to a large LSDA error in the barrier, showing that PZSIC properly gives larger corrections when corrections are needed most. A comparison of the performance of PZSIC and LSIC shows that the two methods have similar accuracy for reactions with large LSDA errors, but LSIC is clearly better for reactions with small errors. We trace this to an improved description of reaction energies in LSIC.

17.
J Chem Phys ; 159(15)2023 Oct 21.
Artículo en Inglés | MEDLINE | ID: mdl-37861122

RESUMEN

An Achille's heel of lower-rung density-functional approximations is that the highest-occupied-molecular-orbital energy levels of anions, known to be stable or metastable in nature, are often found to be positive in the worst case or above the lowest-unoccupied-molecular-orbital levels on neighboring complexes that are not expected to accept charge. A trianionic example, [Cr(C2O4)3]3-, is of interest for constraining models linking Cr isotope ratios in rock samples to oxygen levels in Earth's atmosphere over geological timescales. Here we describe how crowd sourcing can be used to carry out self-consistent Fermi-Löwdin-Orbital-Self-Interaction corrected calculations (FLOSIC) on this trianion in solution. The calculations give a physically correct description of the electronic structure of the trianion and water. In contrast, uncorrected local density approximation (LDA) calculations result in approximately half of the anion charge being transferred to the water bath due to the effects of self-interaction error. Use of group-theory and the intrinsic sparsity of the theory enables calculations roughly 125 times faster than our initial implementation in the large N limit reached here. By integrating charge density densities and Coulomb potentials over regions of space and analyzing core-level shifts of the Cr and O atoms as a function of position and functional, we unambiguously show that FLOSIC, relative to LDA, reverses incorrect solute-solvent charge transfer in the trianion-water complex. In comparison to other functionals investigated herein, including Hartree-Fock and the local density approximation, the FLOSIC Cr 1s eigenvalues provide the best agreement with experimental core ionization energies.

18.
J Dairy Sci ; 106(10): 6986-6994, 2023 Oct.
Artículo en Inglés | MEDLINE | ID: mdl-37210367

RESUMEN

There is growing interest in improving feed efficiency traits in dairy cattle. The objectives of this study were to estimate the genetic parameters of residual feed intake (RFI) and its component traits [dry matter intake (DMI), metabolic body weight (MBW), and average daily gain (ADG)] in Holstein heifers, and to develop a system for genomic evaluation for RFI in Holstein dairy calves. The RFI data were collected from 6,563 growing Holstein heifers (initial body weight = 261 ± 52 kg; initial age = 266 ± 42 d) for 70 d, across 182 trials conducted between 2014 and 2022 at the STgenetics Ohio Heifer Center (South Charleston, OH) as part of the EcoFeed program, which aims to improve feed efficiency by genetic selection. The RFI was estimated as the difference between a heifer's actual feed intake and expected feed intake, which was determined by regression of DMI against midpoint MBW, age, and ADG across each trial. A total of 61,283 SNPs were used in genomic analyses. Animals with phenotypes and genotypes were used as training population, and 4 groups of prediction population, each with 2,000 animals, were selected from a pool of Holstein animals with genotypes, based on their relationship with the training population. All traits were analyzed using univariate animal model in DMU version 6 software. Pedigree information and genomic information were used to specify genetic relationships to estimate the variance components and genomic estimated breeding values (GEBV), respectively. Breeding values of the prediction population were estimated by using the 2-step approach: deriving the prediction equation of GEBV from the training population for estimation of GEBV of prediction population with only genotypes. Reliability of breeding values was obtained by approximation based on partitioning a function of the accuracy of training population GEBV and magnitudes of genomic relationships between individuals in the training and prediction population. Heifers had DMI (mean ± SD) of 8.11 ± 1.59 kg over the trial period, with growth rate of 1.08 ± 0.25 kg/d. The heritability estimates (mean ± SE) of RFI, MBW, DMI, and growth rate were 0.24 ± 0.02, 0.23 ± 0.02, 0.27 ± 0.02, and 0.19 ± 0.02, respectively. The range of genomic predicted transmitted abilities (gPTA) of the training population (-0.94 to 0.75) was higher compared with the range of gPTA (-0.82 to 0.73) of different groups of prediction population. Average reliability of breeding values from the training population was 58%, and that of prediction population was 39%. The genomic prediction of RFI provides new tools to select for feed efficiency of heifers. Future research should be directed to find the relationship between RFI of heifers and cows, to select individuals based on their lifetime production efficiencies.


Asunto(s)
Ingestión de Alimentos , Genoma , Humanos , Bovinos/genética , Animales , Femenino , Reproducibilidad de los Resultados , Ingestión de Alimentos/genética , Genómica , Peso Corporal/genética , Alimentación Animal
19.
Occup Med (Lond) ; 73(2): 103-108, 2023 03 15.
Artículo en Inglés | MEDLINE | ID: mdl-36516291

RESUMEN

BACKGROUND: Critical incident debriefs are a commonly used occupational health tool for supporting staff after traumatic work incidents. However, there is a dearth of literature evaluating training programmes for debrief facilitators. AIMS: To evaluate a 5-day training programme to equip healthcare, social care and voluntary, community and social enterprise sector staff to act as post-incident peer supporters and debrief facilitators. METHODS: A mixed-methods, single-arm, before-and-after study. Data were collected at baseline and post-training. The quantitative outcome measure was 'Confidence'; the sum of two items measuring confidence in (i) supporting peers after critical incidents and (ii) facilitating post-incident structured team discussions. At post-training, quantitative and qualitative feedback regarding experiences and perceptions of the training was also gathered. RESULTS: We recruited 45 participants between October 2021 and January 2022. Confidence in supporting peers following incidents and facilitating post-incident structured team discussions increased significantly following the training, t(35) = -6.77, P < 0.001. A majority of participants reported they would do things differently because of the training and that they found the training relevant, useful and engaging. Summative content analysis of qualitative feedback indicated that participants (i) believed the role plays were an important learning tool and (ii) thought it was important that the trainer was engaging. Some participants would have preferred in-person delivery. CONCLUSIONS: Participants valued training in post-incident peer support and debriefing skills. Organizations implementing post-incident support pathways could usefully include this training and ensure optimal uptake and engagement by (i) providing in-person and online delivery options and (ii) including role play as a learning technique.


Asunto(s)
Atención a la Salud , Apoyo Social , Humanos
20.
Appl Surf Sci ; 6342023 Oct 15.
Artículo en Inglés | MEDLINE | ID: mdl-37389357

RESUMEN

Laparoscopes can suffer from fogging and contamination difficulties, resulting in a reduced field of view during surgery. A series of diamond-like carbon films, doped with SiO, were produced by pulsed laser deposition for evaluation as biocompatible, antifogging coatings. DLC films doped with SiO demonstrated hydrophilic properties with water contact angles under 40°. Samples subjected to plasma cleaning had improved contact angle results, with values under 5°. Doping the DLC films with SiO led to an average 40% decrease in modulus and 60% decrease in hardness. Hardness of the doped films, 12.0 - 13.2 GPa, was greater than that of the uncoated fused silica substrate, 9.2 GPa. The biocompatibility was assessed through CellTiter-Glo assays, with the films demonstrating statistically similar levels of cell viability when compared to the control media. The absence of ATP released by blood platelets in contact with the DLC coatings suggests in vivo hemocompatibility. The SiO doped films displayed improved transparency levels in comparison to undoped films, achieving up to an average of 80% transmission over the visible spectrum and an attenuation coefficient of 1.1 × 104 cm-1 at the 450 nm wavelength. The SiO doped DLC films show promise as a method of fog prevention for laparoscopes.

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