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1.
Am J Sports Med ; 52(6): 1608-1616, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38544464

RESUMO

BACKGROUND: Qualitative movement screening tools provide a practical method of assessing mechanical patterns associated with potential injury development. Biomechanics play a role in hamstring strain injury and are recommended as a consideration within injury screening and rehabilitation programs. However, no methods are available for the in-field assessment of sprint running mechanics associated with hamstring strain injuries. PURPOSE: To investigate the intra- and interrater reliability of a novel screening tool assessing in-field sprint running mechanics titled the Sprint Mechanics Assessment Score (S-MAS) and present normative S-MAS data to facilitate the interpretation of performance standards for future assessment uses. STUDY DESIGN: Cohort study (diagnosis); Level of evidence, 3. METHODS: Maximal sprint running trials (35 m) were recorded from 136 elite soccer players using a slow-motion camera. All videos were scored using the S-MAS by a single assessor. Videos from 36 players (18 men and 18 women) were rated by 2 independent assessors blinded to each other's results to establish interrater reliability. One assessor scored all videos in a randomized order 1 week later to establish intrarater reliability. Intraclass correlation coefficients (ICCs) based on single measures using a 2-way mixed-effects model, with absolute agreement with 95% CI and kappa coefficients with percentage agreements, were used to assess the reliability of the overall score and individual score items, respectively. T-scores were calculated from the means and standard deviations of the male and female groups to present normative data values. The Mann-Whitney U test and the Wilcoxon signed-rank test were used to assess between-sex differences and between-limb differences, respectively. RESULTS: The S-MAS showed good intrarater (ICC, 0.828 [95% CI, 0.688-0.908]) and interrater (ICC, 0.799 [95% CI, 0.642-0.892]) reliability, with a standard error of measurement of 1 point. Kappa coefficients for individual score items demonstrated moderate to substantial intra- and interrater agreement for most parameters, with percentage agreements ranging from 75% to 88.8% for intrarater and 66.6% to 88.8% for interrater reliability. No significant sex differences were observed for overall scores, with mean values of 4.2 and 3.8 for men and women, respectively (P = .27). CONCLUSION: The S-MAS is a new tool developed for assessing sprint running mechanics associated with lower limb injuries in male and female soccer players. The reliable and easy-to-use nature of the S-MAS means that this method can be integrated into practice, potentially aiding future injury screening and research looking to identify athletes who may demonstrate mechanical patterns potentially associated with hamstring strain injuries.


Assuntos
Corrida , Futebol , Humanos , Corrida/fisiologia , Corrida/lesões , Masculino , Feminino , Fenômenos Biomecânicos , Reprodutibilidade dos Testes , Adulto Jovem , Futebol/lesões , Futebol/fisiologia , Adulto , Traumatismos em Atletas/diagnóstico , Estudos de Coortes , Variações Dependentes do Observador , Músculos Isquiossurais/fisiologia , Músculos Isquiossurais/lesões , Gravação em Vídeo , Adolescente , Entorses e Distensões/fisiopatologia , Entorses e Distensões/diagnóstico
2.
J Am Chem Soc ; 146(1): 760-772, 2024 Jan 10.
Artigo em Inglês | MEDLINE | ID: mdl-38153698

RESUMO

Deciphering the mechanisms of charge storage on carbon-based materials is pivotal for the development of next-generation electrochemical energy storage systems. Graphene, the building block of graphitic electrodes, is an ideal model for probing such processes on a fundamental level. Herein, we investigate the thermodynamics of the graphene/aqueous electrolyte interface by utilizing a multiscale quantum mechanics-classical molecular dynamics (QM/MD) approach to provide insights into the effect of alkali metal ion (Li+) concentration on the interfacial tension (γSL) of the charged graphene/electrolyte interface. We demonstrate that the dependence of γSL on the applied surface charge exhibits an asymmetric behavior relative to the neutral surface. At the positively charged graphene sheet, the electrowetting response is amplified by electrolyte concentration, resulting in a strongly hydrophilic surface. On the contrary, at negative potential bias, γSL shows a weaker response to the charging of the electrode. Changes in γSL greatly affect the total areal capacitance predicted by the Young-Lippmann equation but have a negligible impact on the simulated total areal capacitance, indicating that the EDL structure is not directly correlated with the wettability of the surface and different interfacial mechanisms drive the two phenomena. The proposed model is validated experimentally by studying the electrowetting response of highly oriented pyrolytic graphite over a wide range of electrolyte concentrations. Our work presents the first combined theoretical and experimental study on electrowetting using carbon surfaces, introducing new conceptual routes for the investigation of wetting phenomena under potential bias.

3.
J Mater Chem C Mater ; 11(24): 8062-8073, 2023 Jun 22.
Artigo em Inglês | MEDLINE | ID: mdl-37362027

RESUMO

In organic polymeric materials with mixed ionic and electronic conduction (OMIEC), the excess charge in doped polymers is very mobile and the dynamics of the polymer chain cannot be accurately described with a model including only fixed point charges. Ions and polymer are comparatively slower and a methodology to capture the correlated motions of excess charge and ions is currently unavailable. Considering a prototypical interface encountered in this type of materials, we constructed a scheme based on the combination of MD and QM/MM to evaluate the classical dynamics of polymer, water and ions, while allowing the excess charge of the polymer chains to rearrange following the external electrostatic potential. We find that the location of the excess charge varies substantially between chains. The excess charge changes across multiple timescales as a result of fast structural fluctuations and slow rearrangement of the polymeric chains. Our results indicate that such effects are likely important to describe the phenomenology of OMIEC, but additional features should be added to the model to enable the study of processes such as electrochemical doping.

4.
J Phys Chem C Nanomater Interfaces ; 127(18): 8631-8639, 2023 May 11.
Artigo em Inglês | MEDLINE | ID: mdl-37197382

RESUMO

Using operando X-ray absorption spectroscopy in a continuous-flow microfluidic cell, we have investigated the nucleation of platinum nanoparticles from aqueous hexachloroplatinate solution in the presence of the reducing agent ethylene glycol. By adjusting flow rates in the microfluidic channel, we resolved the temporal evolution of the reaction system in the first few seconds, generating the time profiles for speciation, ligand exchange, and reduction of Pt. Detailed analysis of the X-ray absorption near-edge structure and extended X-ray absorption fine structure spectra with multivariate data analysis shows that at least two reaction intermediates are involved in the transformation of the precursor H2PtCl6 to metallic platinum nanoparticles, including the formation of clusters with Pt-Pt bonding before complete reduction to Pt nanoparticles.

5.
J Chem Phys ; 158(13): 134714, 2023 Apr 07.
Artigo em Inglês | MEDLINE | ID: mdl-37031135

RESUMO

We present the coupling of two frameworks-the pseudo-open boundary simulation method known as constant potential molecular dynamics simulations (CµMD), combined with quantum mechanics/molecular dynamics (QMMD) calculations-to describe the properties of graphene electrodes in contact with electrolytes. The resulting CµQMMD model was then applied to three ionic solutions (LiCl, NaCl, and KCl in water) at bulk solution concentrations ranging from 0.5 M to 6 M in contact with a charged graphene electrode. The new approach we are describing here provides a simulation protocol to control the concentration of electrolyte solutions while including the effects of a fully polarizable electrode surface. Thanks to this coupling, we are able to accurately model both the electrode and solution side of the double layer and provide a thorough analysis of the properties of electrolytes at charged interfaces, such as the screening ability of the electrolyte and the electrostatic potential profile. We also report the calculation of the integral electrochemical double layer capacitance in the whole range of concentrations analyzed for each ionic species, while the quantum mechanical simulations provide access to the differential and integral quantum capacitance. We highlight how subtle features, such as the adsorption of potassium graphene or the tendency of the ions to form clusters contribute to the ability of graphene to store charge, and suggest implications for desalination.

6.
Am J Public Health ; 113(5): 545-554, 2023 05.
Artigo em Inglês | MEDLINE | ID: mdl-36893367

RESUMO

Data System. The REal-time Assessment of Community Transmission-1 (REACT-1) Study was funded by the Department of Health and Social Care in England to provide reliable and timely estimates of prevalence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection over time, by person and place. Data Collection/Processing. The study team (researchers from Imperial College London and its logistics partner Ipsos) wrote to named individuals aged 5 years and older in random cross-sections of the population of England, using the National Health Service list of patients registered with a general practitioner (near-universal coverage) as a sampling frame. We collected data over 2 to 3 weeks approximately every month across 19 rounds of data collection from May 1, 2020, to March 31, 2022. Data Analysis/Dissemination. We have disseminated the data and study materials widely via the study Web site, preprints, publications in peer-reviewed journals, and the media. We make available data tabulations, suitably anonymized to protect participant confidentiality, on request to the study's data access committee. Public Health Implications. The study provided inter alia real-time data on SARS-CoV-2 prevalence over time, by area, and by sociodemographic variables; estimates of vaccine effectiveness; and symptom profiles, and detected emergence of new variants based on viral genome sequencing. (Am J Public Health. 2023;113(5):545-554. https://doi.org/10.2105/AJPH.2023.307230).


Assuntos
COVID-19 , SARS-CoV-2 , Humanos , Inglaterra/epidemiologia , Saúde Pública , Medicina Estatal , Estudos Transversais
7.
Nat Commun ; 13(1): 6856, 2022 11 11.
Artigo em Inglês | MEDLINE | ID: mdl-36369151

RESUMO

Infection with SARS-CoV-2 virus is associated with a wide range of symptoms. The REal-time Assessment of Community Transmission -1 (REACT-1) study monitored the spread and clinical manifestation of SARS-CoV-2 among random samples of the population in England from 1 May 2020 to 31 March 2022. We show changing symptom profiles associated with the different variants over that period, with lower reporting of loss of sense of smell or taste for Omicron compared to previous variants, and higher reporting of cold-like and influenza-like symptoms, controlling for vaccination status. Contrary to the perception that recent variants have become successively milder, Omicron BA.2 was associated with reporting more symptoms, with greater disruption to daily activities, than BA.1. With restrictions lifted and routine testing limited in many countries, monitoring the changing symptom profiles associated with SARS-CoV-2 infection and effects on daily activities will become increasingly important.


Assuntos
COVID-19 , Adulto , Humanos , COVID-19/epidemiologia , SARS-CoV-2 , Inglaterra/epidemiologia
8.
Nat Commun ; 13(1): 4500, 2022 08 03.
Artigo em Inglês | MEDLINE | ID: mdl-35922409

RESUMO

Rapid transmission of the SARS-CoV-2 Omicron variant has led to record-breaking case incidence rates around the world. Since May 2020, the REal-time Assessment of Community Transmission-1 (REACT-1) study tracked the spread of SARS-CoV-2 infection in England through RT-PCR of self-administered throat and nose swabs from randomly-selected participants aged 5 years and over. In January 2022, we found an overall weighted prevalence of 4.41% (n = 102,174), three-fold higher than in November to December 2021; we sequenced 2,374 (99.2%) Omicron infections (19 BA.2), and only 19 (0.79%) Delta, with a growth rate advantage for BA.2 compared to BA.1 or BA.1.1. Prevalence was decreasing overall (reproduction number R = 0.95, 95% credible interval [CrI], 0.93, 0.97), but increasing in children aged 5 to 17 years (R = 1.13, 95% CrI, 1.09, 1.18). In England during January 2022, we observed unprecedented levels of SARS-CoV-2 infection, especially among children, driven by almost complete replacement of Delta by Omicron.


Assuntos
COVID-19 , SARS-CoV-2 , Sequência de Bases , COVID-19/epidemiologia , Criança , Inglaterra/epidemiologia , Humanos , Manejo de Espécimes
9.
Lancet Reg Health Eur ; 21: 100462, 2022 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-35915784

RESUMO

Background: The Omicron wave of COVID-19 in England peaked in January 2022 resulting from the rapid transmission of the Omicron BA.1 variant. We investigate the spread and dynamics of the SARS-CoV-2 epidemic in the population of England during February 2022, by region, age and main SARS-CoV-2 sub-lineage. Methods: In the REal-time Assessment of Community Transmission-1 (REACT-1) study we obtained data from a random sample of 94,950 participants with valid throat and nose swab results by RT-PCR during round 18 (8 February to 1 March 2022). Findings: We estimated a weighted mean SARS-CoV-2 prevalence of 2.88% (95% credible interval [CrI] 2.76-3.00), with a within-round effective reproduction number (R) overall of 0.94 (0·91-0.96). While within-round weighted prevalence fell among children (aged 5 to 17 years) and adults aged 18 to 54 years, we observed a level or increasing weighted prevalence among those aged 55 years and older with an R of 1.04 (1.00-1.09). Among 1,616 positive samples with sublineages determined, one (0.1% [0.0-0.3]) corresponded to XE BA.1/BA.2 recombinant and the remainder were Omicron: N=1047, 64.8% (62.4-67.2) were BA.1; N=568, 35.2% (32.8-37.6) were BA.2. We estimated an R additive advantage for BA.2 (vs BA.1) of 0.38 (0.34-0.41). The highest proportion of BA.2 among positives was found in London. Interpretation: In February 2022, infection prevalence in England remained high with level or increasing rates of infection in older people and an uptick in hospitalisations. Ongoing surveillance of both survey and hospitalisations data is required. Funding: Department of Health and Social Care, England.

10.
EClinicalMedicine ; 48: 101419, 2022 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-35572721

RESUMO

Background: Prevalence of SARS-CoV-2 infection with Delta variant was increasing in England in late summer 2021 among children aged 5 to 17 years, and adults who had received two vaccine doses. In September 2021, a third (booster) dose was offered to vaccinated adults aged 50 years and over, vulnerable adults and healthcare/care-home workers, and a single vaccine dose already offered to 16 and 17 year-olds was extended to children aged 12 to 15 years. Methods: SARS-CoV-2 community prevalence in England was available from self-administered throat and nose swabs using reverse transcriptase polymerase chain reaction (RT-PCR) in round 13 (24 June to 12 July 2021, N = 98,233), round 14 (9 to 27 September 2021, N = 100,527) and round 15 (19 October to 5 November 2021, N = 100,112) from the REACT-1 study randomised community surveys. Linking to National Health Service (NHS) vaccination data for consenting participants, we estimated vaccine effectiveness in children aged 12 to 17 years and compared swab-positivity rates in adults who received a third dose with those who received two doses. Findings: Weighted SARS-CoV-2 prevalence was 1.57% (1.48%, 1.66%) in round 15 compared with 0.83% (0.76%, 0.89%) in round 14, and the previously observed link between infections and hospitalisations and deaths had weakened. Vaccine effectiveness against infection in children aged 12 to 17 years was estimated (round 15) at 64.0% (50.9%, 70.6%) and 67.7% (53.8%, 77.5%) for symptomatic infections. Adults who received a third vaccine dose were less likely to test positive compared to those who received two doses, with adjusted OR of 0.36 (0.25, 0.53). Interpretation: Vaccination of children aged 12 to 17 years and third (booster) doses in adults were effective at reducing infection risk. High rates of vaccination, including booster doses, are a key part of the strategy to reduce infection rates in the community. Funding: Department of Health and Social Care, England.

11.
Science ; 376(6600): eabq4411, 2022 06 24.
Artigo em Inglês | MEDLINE | ID: mdl-35608440

RESUMO

Rapid transmission of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Omicron variant has led to record-breaking incidence rates around the world. The Real-time Assessment of Community Transmission-1 (REACT-1) study has tracked SARS-CoV-2 infection in England using reverse transcription polymerase chain reaction (RT-PCR) results from self-administered throat and nose swabs from randomly selected participants aged 5 years and older approximately monthly from May 2020 to March 2022. Weighted prevalence in March 2022 was the highest recorded in REACT-1 at 6.37% (N = 109,181), with the Omicron BA.2 variant largely replacing the BA.1 variant. Prevalence was increasing overall, with the greatest increase in those aged 65 to 74 years and 75 years and older. This was associated with increased hospitalizations and deaths, but at much lower levels than in previous waves against a backdrop of high levels of vaccination.


Assuntos
COVID-19 , Epidemias , SARS-CoV-2 , Idoso , Idoso de 80 Anos ou mais , COVID-19/epidemiologia , COVID-19/virologia , Teste de Ácido Nucleico para COVID-19 , Inglaterra/epidemiologia , Humanos , Incidência , Prevalência , RNA Viral/análise , SARS-CoV-2/genética , SARS-CoV-2/isolamento & purificação
12.
Nat Commun ; 13(1): 1957, 2022 04 12.
Artigo em Inglês | MEDLINE | ID: mdl-35413949

RESUMO

Long COVID remains a broadly defined syndrome, with estimates of prevalence and duration varying widely. We use data from rounds 3-5 of the REACT-2 study (n = 508,707; September 2020 - February 2021), a representative community survey of adults in England, and replication data from round 6 (n = 97,717; May 2021) to estimate the prevalence and identify predictors of persistent symptoms lasting 12 weeks or more; and unsupervised learning to cluster individuals by reported symptoms. At 12 weeks in rounds 3-5, 37.7% experienced at least one symptom, falling to 21.6% in round 6. Female sex, increasing age, obesity, smoking, vaping, hospitalisation with COVID-19, deprivation, and being a healthcare worker are associated with higher probability of persistent symptoms in rounds 3-5, and Asian ethnicity with lower probability. Clustering analysis identifies a subset of participants with predominantly respiratory symptoms. Managing the long-term sequelae of COVID-19 will remain a major challenge for affected individuals and their families and for health services.


Assuntos
COVID-19 , Adulto , COVID-19/complicações , COVID-19/epidemiologia , Inglaterra/epidemiologia , Feminino , Humanos , SARS-CoV-2 , Síndrome de COVID-19 Pós-Aguda
13.
Nat Commun ; 13(1): 813, 2022 02 10.
Artigo em Inglês | MEDLINE | ID: mdl-35145091

RESUMO

Molecular forces induced by optical excitations are connected to a wide range of phenomena, from chemical bond dissociation to intricate biological processes that underpin vision. Commonly, the description of optical excitations requires the solution of computationally demanding electronic Bethe-Salpeter equation (BSE). However, when studying non-covalent interactions in large-scale systems, more efficient methods are desirable. Here we introduce an effective approach based on coupled quantum Drude oscillators (cQDO) as represented by the many-body dispersion model. We find that the cQDO Hamiltonian yields semi-quantitative agreement with BSE calculations and that both attractive and repulsive optical van der Waals (vdW) forces can be induced by light. These optical-vdW interactions dominate over vdW dispersion in the long-distance regime, showing a complexity that grows with system size. Evidence of highly non-local forces in the human formaldehyde dehydrogenase 1MC5 protein suggests the ability to selectively activate collective molecular vibrations by photoabsorption, in agreement with recent experiments.

14.
Science ; 375(6587): 1406-1411, 2022 03 25.
Artigo em Inglês | MEDLINE | ID: mdl-35133177

RESUMO

The unprecedented rise in severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infections during December 2021 was concurrent with rapid spread of the Omicron variant in England and globally. We analyzed the prevalence of SARS-CoV-2 and its dynamics in England from the end of November to mid-December 2021 among almost 100,000 participants in the REACT-1 study. Prevalence was high with rapid growth nationally and particularly in London during December 2021, with an increasing proportion of infections due to Omicron. We observed large decreases in swab positivity among mostly vaccinated older children (12 to 17 years) relative to unvaccinated younger children (5 to 11 years), and in adults who received a third (booster) vaccine dose versus two doses. Our results reinforce the importance of vaccination and booster campaigns, although additional measures have been needed to control the rapid growth of the Omicron variant.


Assuntos
Vacinas contra COVID-19/administração & dosagem , COVID-19 , SARS-CoV-2/isolamento & purificação , Adolescente , Adulto , Idoso , COVID-19/epidemiologia , COVID-19/prevenção & controle , COVID-19/virologia , Criança , Pré-Escolar , Inglaterra/epidemiologia , Humanos , Imunização Secundária , Pessoa de Meia-Idade , Prevalência
15.
Glob Chang Biol ; 28(1): 167-181, 2022 01.
Artigo em Inglês | MEDLINE | ID: mdl-34478595

RESUMO

Modern food production is spatially concentrated in global "breadbaskets." A major unresolved question is whether these peak production regions will shift poleward as the climate warms, allowing some recovery of potential climate-related losses. While agricultural impacts studies to date have focused on currently cultivated land, the Global Gridded Crop Model Intercomparison Project (GGCMI) Phase 2 experiment allows us to assess changes in both yields and the location of peak productivity regions under warming. We examine crop responses under projected end of century warming using seven process-based models simulating five major crops (maize, rice, soybeans, and spring and winter wheat) with a variety of adaptation strategies. We find that in no-adaptation cases, when planting date and cultivar choices are held fixed, regions of peak production remain stationary and yield losses can be severe, since growing seasons contract strongly with warming. When adaptations in management practices are allowed (cultivars that retain growing season length under warming and modified planting dates), peak productivity zones shift poleward and yield losses are largely recovered. While most growing-zone shifts are ultimately limited by geography, breadbaskets studied here move poleward over 600 km on average by end of the century under RCP 8.5. These results suggest that agricultural impacts assessments can be strongly biased if restricted in spatial area or in the scope of adaptive behavior considered. Accurate evaluation of food security under climate change requires global modeling and careful treatment of adaptation strategies.


Assuntos
Mudança Climática , Fazendeiros , Adaptação Psicológica , Agricultura , Produtos Agrícolas , Humanos
16.
PLoS Med ; 18(9): e1003777, 2021 09.
Artigo em Inglês | MEDLINE | ID: mdl-34582457

RESUMO

BACKGROUND: Rapid detection, isolation, and contact tracing of community COVID-19 cases are essential measures to limit the community spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). We aimed to identify a parsimonious set of symptoms that jointly predict COVID-19 and investigated whether predictive symptoms differ between the B.1.1.7 (Alpha) lineage (predominating as of April 2021 in the US, UK, and elsewhere) and wild type. METHODS AND FINDINGS: We obtained throat and nose swabs with valid SARS-CoV-2 PCR test results from 1,147,370 volunteers aged 5 years and above (6,450 positive cases) in the REal-time Assessment of Community Transmission-1 (REACT-1) study. This study involved repeated community-based random surveys of prevalence in England (study rounds 2 to 8, June 2020 to January 2021, response rates 22%-27%). Participants were asked about symptoms occurring in the week prior to testing. Viral genome sequencing was carried out for PCR-positive samples with N-gene cycle threshold value < 34 (N = 1,079) in round 8 (January 2021). In univariate analysis, all 26 surveyed symptoms were associated with PCR positivity compared with non-symptomatic people. Stability selection (1,000 penalized logistic regression models with 50% subsampling) among people reporting at least 1 symptom identified 7 symptoms as jointly and positively predictive of PCR positivity in rounds 2-7 (June to December 2020): loss or change of sense of smell, loss or change of sense of taste, fever, new persistent cough, chills, appetite loss, and muscle aches. The resulting model (rounds 2-7) predicted PCR positivity in round 8 with area under the curve (AUC) of 0.77. The same 7 symptoms were selected as jointly predictive of B.1.1.7 infection in round 8, although when comparing B.1.1.7 with wild type, new persistent cough and sore throat were more predictive of B.1.1.7 infection while loss or change of sense of smell was more predictive of the wild type. The main limitations of our study are (i) potential participation bias despite random sampling of named individuals from the National Health Service register and weighting designed to achieve a representative sample of the population of England and (ii) the necessary reliance on self-reported symptoms, which may be prone to recall bias and may therefore lead to biased estimates of symptom prevalence in England. CONCLUSIONS: Where testing capacity is limited, it is important to use tests in the most efficient way possible. We identified a set of 7 symptoms that, when considered together, maximize detection of COVID-19 in the community, including infection with the B.1.1.7 lineage.


Assuntos
COVID-19/complicações , COVID-19/diagnóstico , Modelos Biológicos , Ageusia/diagnóstico , Ageusia/etiologia , Ageusia/virologia , Anosmia/diagnóstico , Anosmia/etiologia , Anosmia/virologia , Apetite , Área Sob a Curva , COVID-19/virologia , Calafrios/diagnóstico , Calafrios/etiologia , Calafrios/virologia , Controle de Doenças Transmissíveis , Tosse/diagnóstico , Tosse/etiologia , Tosse/virologia , Inglaterra , Reações Falso-Positivas , Feminino , Febre/diagnóstico , Febre/etiologia , Febre/virologia , Humanos , Masculino , Programas de Rastreamento , Mialgia/diagnóstico , Mialgia/etiologia , Mialgia/virologia , Faringite/diagnóstico , Faringite/etiologia , Faringite/virologia , Reação em Cadeia da Polimerase , SARS-CoV-2/genética , Medicina Estatal
17.
J Chem Theory Comput ; 17(7): 4477-4485, 2021 Jul 13.
Artigo em Inglês | MEDLINE | ID: mdl-34197102

RESUMO

We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the polarization of the surface is essential to correctly capture the main features of the system. By introducing a multi-input, multi-output NN and treating the surface polarization as a discrete classification problem, we are able to obtain very good accuracy in terms of quality of predictions. Through the definition of a custom loss function we are able to impose a physically motivated constraint within the NN itself making this model extremely versatile, especially in the modeling of different surface charge states. The NN is validated considering the redistribution of electronic charge density within a graphene based electrode in contact with an aqueous electrolyte solution, a system highly relevant to the development of next generation low-cost supercapacitors. We compare the performances of our NN/MD model against Quantum Mechanics/Molecular Dynamics simulations where we obtain a most satisfactory agreement.

18.
J Phys Chem Lett ; 12(30): 7261-7269, 2021 Aug 05.
Artigo em Inglês | MEDLINE | ID: mdl-34314589

RESUMO

We introduce a method for constructing localized excitations and simulating the real time dynamics of excitons at the Many-Body Perturbation Theory Bethe-Salpeter Equation level. We track, on the femto-seconds scale, electron injection from a photoexcited dye into a semiconducting slab. From the time-dependent many-body wave function we compute the spatial evolution of the electron and of the hole; full electron injection is attained within 5 fs. Time-resolved analysis of the electron density and electron-hole interaction energy hints at a two-step charge transfer mechanism through an intermediary partially injected state. We adopt the Von-Neumann entropy for analyzing how the electron and hole entangle. We find that the excitation of the dye-semiconductor model may be represented by a four-level system and register a decrease in entanglement upon electron injection. At full injection, the electron and the hole exhibit only a small degree of entanglement indicative of pure electron and hole states.

19.
Glob Chang Biol ; 27(16): 3870-3882, 2021 08.
Artigo em Inglês | MEDLINE | ID: mdl-33998112

RESUMO

Climate change affects global agricultural production and threatens food security. Faster phenological development of crops due to climate warming is one of the main drivers for potential future yield reductions. To counter the effect of faster maturity, adapted varieties would require more heat units to regain the previous growing period length. In this study, we investigate the effects of variety adaptation on global caloric production under four different future climate change scenarios for maize, rice, soybean, and wheat. Thereby, we empirically identify areas that could require new varieties and areas where variety adaptation could be achieved by shifting existing varieties into new regions. The study uses an ensemble of seven global gridded crop models and five CMIP6 climate models. We found that 39% (SSP5-8.5) of global cropland could require new crop varieties to avoid yield loss from climate change by the end of the century. At low levels of warming (SSP1-2.6), 85% of currently cultivated land can draw from existing varieties to shift within an agro-ecological zone for adaptation. The assumptions on available varieties for adaptation have major impacts on the effectiveness of variety adaptation, which could more than half in SSP5-8.5. The results highlight that region-specific breeding efforts are required to allow for a successful adaptation to climate change.


Assuntos
Produção Agrícola , Melhoramento Vegetal , Agricultura , Mudança Climática , Produtos Agrícolas
20.
Lancet Reg Health Eur ; 4: 100098, 2021 May.
Artigo em Inglês | MEDLINE | ID: mdl-33969335

RESUMO

BACKGROUND: The time-concentrated nature of the first wave of the COVID-19 epidemic in England in March and April 2020 provides a natural experiment to measure changes in antibody positivity at the population level before onset of the second wave and initiation of the vaccination programme. METHODS: Three cross-sectional national surveys with non-overlapping random samples of the population in England undertaken between late June and September 2020 (REACT-2 study). 365,104 adults completed questionnaires and self-administered lateral flow immunoassay (LFIA) tests for IgG against SARS-CoV-2. FINDINGS: Overall, 17,576 people had detectable antibodies, a prevalence of 4.9% (95% confidence intervals 4.9, 5.0) when adjusted for test characteristics and weighted to the adult population of England. The prevalence declined from 6.0% (5.8, 6.1), to 4.8% (4.7, 5.0) and 4.4% (4.3, 4.5), over the three rounds of the study a difference of -26.5% (-29.0, -23.8). The highest prevalence and smallest overall decline in positivity was in the youngest age group (18-24 years) at -14.9% (-21.6, -8.1), and lowest prevalence and largest decline in the oldest group (>74 years) at -39.0% (-50.8, -27.2). The decline from June to September 2020 was largest in those who did not report a history of COVID-19 at -64.0% (-75.6, -52.3), compared to -22.3% (-27.0, -17.7) in those with SARS-CoV-2 infection confirmed on PCR. INTERPRETATION: A large proportion of the population remained susceptible to SARS-CoV-2 infection in England based on naturally acquired immunity from the first wave. Widespread vaccination is needed to confer immunity and control the epidemic at population level. FUNDING: This work was funded by the Department of Health and Social Care in England.

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