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1.
Front Artif Intell ; 7: 1401810, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38887604

RESUMEN

Introduction: Regulatory agencies generate a vast amount of textual data in the review process. For example, drug labeling serves as a valuable resource for regulatory agencies, such as U.S. Food and Drug Administration (FDA) and Europe Medical Agency (EMA), to communicate drug safety and effectiveness information to healthcare professionals and patients. Drug labeling also serves as a resource for pharmacovigilance and drug safety research. Automated text classification would significantly improve the analysis of drug labeling documents and conserve reviewer resources. Methods: We utilized artificial intelligence in this study to classify drug-induced liver injury (DILI)-related content from drug labeling documents based on FDA's DILIrank dataset. We employed text mining and XGBoost models and utilized the Preferred Terms of Medical queries for adverse event standards to simplify the elimination of common words and phrases while retaining medical standard terms for FDA and EMA drug label datasets. Then, we constructed a document term matrix using weights computed by Term Frequency-Inverse Document Frequency (TF-IDF) for each included word/term/token. Results: The automatic text classification model exhibited robust performance in predicting DILI, achieving cross-validation AUC scores exceeding 0.90 for both drug labels from FDA and EMA and literature abstracts from the Critical Assessment of Massive Data Analysis (CAMDA). Discussion: Moreover, the text mining and XGBoost functions demonstrated in this study can be applied to other text processing and classification tasks.

2.
Eur J Orthod ; 46(4)2024 Aug 01.
Artículo en Inglés | MEDLINE | ID: mdl-38860748

RESUMEN

BACKGROUND: An update on the knowledge regarding the orthopedic/orthodontic role in treating JIA-related dentofacial deformities is relevant. OBJECTIVES: This systematic review aimed to assess the level of evidence regarding the management of dentofacial deformity from juvenile idiopathic arthritis (JIA) with orthodontics and/or dentofacial orthopedics. SEARCH METHODS: The following databases were searched without time or language restrictions up to 31 January 2024 (Medline, Embase, Cochrane Central Register of Controlled Trials, Scopus, Web of Science, and Latin American and Caribbean Health Sciences Literature). SELECTION CRITERIA: Inclusion criteria were studies dealing with JIA subjects receiving treatment with orthodontic and/or dentofacial orthopedic functional appliances. DATA COLLECTION AND ANALYSIS: After the removal of duplicate studies, data extraction, and risk of bias assessment according to ROBINS-I guidelines were conducted. Data extraction was conducted by two independent authors. RESULTS: The electronic database search identified 397 eligible articles after the removal of duplicates. Following the application of the pre-defined inclusion and exclusion criteria, 11 articles were left for inclusion. Two trials were associated with a severe risk of bias, four trials were at moderate risk of bias, and the other five presented a low risk of bias. Various research groups employed and documented the effects of different types of appliances and methodologies. The study heterogeneity did not allow for meta-analyses. In addition, a lack of uniformity in treatment objectives was observed across the included studies. After treatment with dentofacial orthopedics skeletal improvement was demonstrated in 10 studies, and a decrease in orofacial signs and symptoms was reported in 7 studies. CONCLUSIONS: Across the available literature, there is minor evidence to suggest that dentofacial orthopedics may be beneficial in the management of dentofacial deformities from JIA. There is little evidence to suggest that it can reduce orofacial signs and symptoms in patients with JIA. Based on current evidence, it is not possible to outline clinical recommendations for specific aspects of orthopedic management in growing subjects with JIA-related dentofacial deformity. REGISTRATION: PROSPERO (CRD42023390746).


Asunto(s)
Artritis Juvenil , Deformidades Dentofaciales , Humanos , Artritis Juvenil/complicaciones , Deformidades Dentofaciales/cirugía , Deformidades Dentofaciales/terapia , Ortodoncia Correctiva/métodos , Ortodoncia Correctiva/efectos adversos , Procedimientos Ortopédicos/métodos , Aparatos Ortodóncicos Funcionales
3.
Sci Total Environ ; 940: 173660, 2024 Aug 25.
Artículo en Inglés | MEDLINE | ID: mdl-38834100

RESUMEN

The use of sustainable biomass can be a cost-effective way of reducing the greenhouse gas emissions in the maritime and aviation sectors. Biomass, however, is a limited resource, and therefore, it is important to use the biomass where it creates the highest value, not only economically, but also in terms of GHG reductions. This study comprehensively evaluates the GHG reduction potential of utilising forestry residue in different bioenergy technologies using a consequential LCA approach. Unlike previous studies that assess GHG impacts per unit of fuel produced, this research takes a feedstock-centric approach which enables comparisons across systems that yield diverse products and by-products. Three technologies-combined heat and power plant with carbon capture, hydrothermal liquefaction, and gasification-are assessed, while considering both carbon capture and storage (CCS) or carbon capture and utilisation (CCU). Through scenario analysis, the study addresses uncertainty, and assumptions in the LCA modelling. It explores the impact of energy systems, fuel substitution efficiency, renewable energy expansion, and the up/down stream supply chain. All technology pathways showed a potential for net emissions savings when including avoided emissions from substitution of products, with results varying from -111 to -1742 kgCO2eq per tonne residue. When combining the bioenergy technologies with CCU the dependency on the energy system in which they are operated was a significantly higher compared to CCS. The breakpoint was found to be 44 kg CO2eq/kWh electricity meaning that the marginal electricity mix has to be below this point for CCU to obtain lower GHG emissions. Furthermore, it is evident that the environmental performance of CCU technologies is highly sensitive to how it will affect the ongoing expansion of renewable electricity capacity.

4.
Ind Eng Chem Res ; 63(17): 7708-7726, 2024 May 01.
Artículo en Inglés | MEDLINE | ID: mdl-38706983

RESUMEN

This study examines the combined production of drop-in fuels and methanol using hydrothermal liquefaction (HTL) as a technological basis in the context of bioenergy and power-to-X (PtX) applications. Given the increasing need for flexibility in a system dominated by fluctuating renewable power, we evaluated flexible methanol operation as a strategy to harness global greenhouse gas (GHG) emissions in a grid-connected HTL setup. In this operation, the biogenic CO2 destination is alternated between methanol synthesis bioenergy with carbon capture and utilization and combined underground storage depending on the hourly electricity price and grid carbon intensity. The results indicate that the strategy has potential to maintain the average fuel carbon intensity within the 65% GHG reduction threshold set by the renewable energy directive III at a minimum methanol price of 870 EUR/t. This approach could facilitate implementation as it does not require dedicated renewable power generation and hydrogen storage, potentially decreasing costs compared to semi-islands and off-grid PtX systems.

5.
J Phys Chem A ; 128(18): 3659-3671, 2024 May 09.
Artículo en Inglés | MEDLINE | ID: mdl-38687971

RESUMEN

The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wave packets that generally will have components of electronic and dissociation continua as well as bound-state contributions. The conceptually most straightforward way to overcome this challenge is to treat the electronic and nuclear degrees of freedom on equal quantum-mechanical footing by not invoking the BO approximation at all. Explicitly correlated Gaussian (ECG) basis functions have proved successful for non-BO calculations of stationary molecular states and energies, reproducing rovibrational absorption spectra with very high accuracy. In this Article, we present a proof-of-principle study of the ability of fully flexible ECGs (FFECGs) to capture the intricate electronic and rovibrational dynamics generated by short, high-intensity laser pulses. By fitting linear combinations of FFECGs to accurate wave function histories obtained on a large real-space grid for a regularized 2D model of the hydrogen atom and for the 2D Morse potential, we demonstrate that FFECGs provide a very compact description of laser-driven electronic and rovibrational dynamics.

6.
Orthod Craniofac Res ; 27(4): 656-664, 2024 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-38532649

RESUMEN

OBJECTIVES: To describe the clinical and radiographic oro-dental characteristics of patients with pycnodysostosis (PDO). MATERIALS & METHODS: A short interview and clinical examination of seven patients with PDO were performed as well as assessment of the temporomandibular joints and masticatory muscles using the diagnostic criteria for temporomandibular disorders, DC-TMD form. A full set of records were taken including photos and intraoral scan. Finally, existing cone beam computed tomography (CBCT) images and radiographs were also studied. RESULTS: All patients presented with bimaxillary micrognathia, five had a convex profile, and two had a straight profile. In addition, posterior open bite, Angle Class III molar relation with accompanying anterior crossbite and a grooved median palate were common findings. No patient showed symptoms of temporomandibular disorder (TMD) apart from some clicking. Finally, the main radiographic findings were the obtuse mandibular angle, the frontal bossing, the elongation of the coronoid/condylar process and the presence of hypercementosis with obliterated pulp chambers. CONCLUSION: The examined patients with PDO were characterized by dental crowding, malocclusion (anterior crossbite, posterior open bite), hypercementosis, obliterated pulp chambers and deviations in mandibular morphology. In conclusion, patients with PDO have a specific need for dental and orthodontic monitoring with focus on crowding and posterior open bite. The patients will benefit from a long-term orthodontic plan including extractions.


Asunto(s)
Tomografía Computarizada de Haz Cónico , Maloclusión , Picnodisostosis , Humanos , Femenino , Masculino , Picnodisostosis/diagnóstico por imagen , Picnodisostosis/patología , Maloclusión/diagnóstico por imagen , Adolescente , Niño , Adulto Joven , Trastornos de la Articulación Temporomandibular/diagnóstico por imagen , Adulto
7.
Sci Transl Med ; 16(739): eadk9109, 2024 Mar 20.
Artículo en Inglés | MEDLINE | ID: mdl-38507469

RESUMEN

Myasthenia gravis (MG) is a neuromuscular disease that results in compromised transmission of electrical signals at the neuromuscular junction (NMJ) from motor neurons to skeletal muscle fibers. As a result, patients with MG have reduced skeletal muscle function and present with symptoms of severe muscle weakness and fatigue. ClC-1 is a skeletal muscle specific chloride (Cl-) ion channel that plays important roles in regulating neuromuscular transmission and muscle fiber excitability during intense exercise. Here, we show that partial inhibition of ClC-1 with an orally bioavailable small molecule (NMD670) can restore muscle function in rat models of MG and in patients with MG. In severely affected MG rats, ClC-1 inhibition enhanced neuromuscular transmission, restored muscle function, and improved mobility after both single and prolonged administrations of NMD670. On this basis, NMD670 was progressed through nonclinical safety pharmacology and toxicology studies, leading to approval for testing in clinical studies. After successfully completing phase 1 single ascending dose in healthy volunteers, NMD670 was tested in patients with MG in a randomized, placebo-controlled, single-dose, three-way crossover clinical trial. The clinical trial evaluated safety, pharmacokinetics, and pharmacodynamics of NMD670 in 12 patients with mild MG. NMD670 had a favorable safety profile and led to clinically relevant improvements in the quantitative myasthenia gravis (QMG) total score. This translational study spanning from single muscle fiber recordings to patients provides proof of mechanism for ClC-1 inhibition as a potential therapeutic approach in MG and supports further development of NMD670.


Asunto(s)
Cloruros , Miastenia Gravis , Humanos , Ratas , Animales , Cloruros/uso terapéutico , Miastenia Gravis/tratamiento farmacológico , Músculo Esquelético/fisiología , Unión Neuromuscular , Canales de Cloruro
8.
Neuromuscul Disord ; 36: 48-59, 2024 Mar.
Artículo en Inglés | MEDLINE | ID: mdl-38359767

RESUMEN

Everyday physical activities, such as walking, are enabled by repeated skeletal muscle contractions and require a well-functioning neuromuscular transmission. In myasthenic disorders, activities of daily living are debilitated by a compromised neuromuscular transmission leading to muscle weakness and fatiguability in patients. To enable physical activity, acetylcholine (ACh) is released repeatedly from the motor nerve, however, the role of the nerve terminals' capacity to sustain ACh release to support repetitive contractions under compromised neuromuscular transmission remains unclear. To explore this, we studied synaptic and contractile function during repeated contractions in healthy rat skeletal muscles under conditions of pharmacological induced compromised neuromuscular transmission. Using recordings of endplate potentials, compound muscle action potential (CMAP) and force production in isolated skeletal muscles and living, anesthetized animals, we found that force and CMAP were markedly reduced by even very light activity performed up to 5 s prior to contraction showing that recovery of ACh release was insufficient to maintain synaptic transmission strength. Our results suggest that the timing of depletion and restoration of ACh release may impact clinical signs of weakness and fatigability in patients with impaired neuromuscular transmission and affect the sensitivity of electromyographic recordings in the clinic.


Asunto(s)
Acetilcolina , Actividades Cotidianas , Animales , Ratas , Humanos , Transmisión Sináptica , Contracción Muscular , Fatiga , Unión Neuromuscular
9.
Euro Surveill ; 29(7)2024 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-38362625

RESUMEN

A surge in gonorrhoea in Denmark has occurred since 2022, a 46% increase from 2021. National surveillance, leveraging mandatory reporting and epidemiological data, highlights three distinct clades linked to heterosexual transmission. Despite the rise, these exhibit high susceptibility, contrasting MSM-associated strains. Geographical hotspots and age-specific patterns further illuminate transmission dynamics. The combination of genomic and epidemiological data provides novel insights into the evolving landscape of gonorrhoea, indicating potential shifts in infection dynamics and transmissibility.


Asunto(s)
Gonorrea , Humanos , Antibacterianos/uso terapéutico , Dinamarca/epidemiología , Gonorrea/tratamiento farmacológico , Gonorrea/epidemiología , Heterosexualidad , Neisseria gonorrhoeae/genética
10.
Eur J Orthod ; 46(2)2024 Apr 01.
Artículo en Inglés | MEDLINE | ID: mdl-38376495

RESUMEN

BACKGROUND: Juvenile idiopathic arthritis (JIA) frequently affects the temporomandibular joint (TMJ), which can alter mandibular growth and development and result in dentofacial deformities. OBJECTIVE: To assess the outcomes of orthopedic treatment with distraction splint (DS) in patients with JIA-related dentofacial deformity. METHODS: The retrospective study involved 30 patients with JIA and unilateral TMJ involvement, another study group of 20 patients with JIA and bilateral TMJ involvement, and a control group of 18 non-JIA orthodontic patients with Class II and III malocclusions. The inclusion criteria were DS treatment and cone-beam computed tomography (CBCT) scans before (T0) and 2 years after treatment (T1). Dentofacial morphology and deformity were evaluated based on a validated three-dimensional CBCT-based morphometric analysis. Intergroup differences in outcome measures were compared at T0 and T1, and intragroup changes between T0 and T1 were assessed using the Kruskal-Wallis test. RESULTS: Initial evaluations at T0 revealed significant differences between the unilateral and bilateral JIA groups and the control group for three out of eight dentofacial deformity variables: inter-side difference in total posterior mandibular height, mandibular axial angle, and posterior/anterior face height (ratio). At follow-up (T1), significant inter-group differences were only observed in total posterior mandibular height indicating that intergroup differences were less pronounced after splint treatment. Assessing inter-group changes between T0 and T1 showed that all parameters remained constant except posterior/anterior face height ratio, which significantly decreased between T0 and T1. CONCLUSIONS: The findings demonstrate the potential of DS treatment for patients with JIA and unilateral or bilateral TMJ involvement to generally support normal dentofacial growth or at least limit further deterioration of dentofacial deformities.


Asunto(s)
Artritis Juvenil , Deformidades Dentofaciales , Humanos , Artritis Juvenil/complicaciones , Artritis Juvenil/diagnóstico por imagen , Artritis Juvenil/terapia , Deformidades Dentofaciales/diagnóstico por imagen , Deformidades Dentofaciales/terapia , Estudios Retrospectivos , Férulas (Fijadores) , Mandíbula/diagnóstico por imagen
11.
J Am Chem Soc ; 146(3): 1760-1764, 2024 Jan 24.
Artículo en Inglés | MEDLINE | ID: mdl-38199236

RESUMEN

Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics, despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine learning. Application to the D3+ molecule unambiguously shows that it possesses an equilateral triangular structure. These results provide a major step forward in our understanding of the molecular structure from fundamental quantum principles.

12.
Orthod Craniofac Res ; 27(2): 203-210, 2024 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-37525623

RESUMEN

OBJECTIVE: To describe a method to calculate the total intra-articular volume (inter-osseous space) of the temporomandibular joint (TMJ) determined by cone-beam computed tomography (CBCT). This could be used as a marker of tissue proliferation and different degrees of soft tissue hyperplasia in juvenile idiopathic arthritis (JIA) patients. MATERIALS AND METHODS: Axial single-slice CBCT images of cross-sections of the TMJs of 11 JIA patients and 11 controls were employed. From the top of the glenoid fossa, in the caudal direction, an average of 26 slices were defined in each joint (N = 44). The interosseous space was manually delimited from each slice by using dedicated software that includes a graphic interface. TMJ volumes were calculated by adding the areas measured in each slice. Two volumes were defined: Ve-i and Vi , where Ve-i is the inter-osseous space, volume defined by the borders of the fossa and Vi is the internal volume defined by the condyle. An intra-articular volume filling index (IF) was defined as Ve-i /Vi , which represents the filling of the space. RESULTS: The measured space of the intra-articular volume, corresponding to the intra-articular soft tissue and synovial fluid, was more than twice as large in the JIA group as in the control group. CONCLUSION: The presented method, based on CBCT, is feasible for assessing inter-osseus joint volume of the TMJ and delimits a threshold of intra-articular changes related to intra-articular soft tissue proliferation, based on differences in volumes. Intra-articular soft tissue is found to be enlarged in JIA patients.


Asunto(s)
Artritis Juvenil , Trastornos de la Articulación Temporomandibular , Humanos , Artritis Juvenil/diagnóstico por imagen , Trastornos de la Articulación Temporomandibular/diagnóstico por imagen , Articulación Temporomandibular/diagnóstico por imagen , Cóndilo Mandibular/diagnóstico por imagen , Tomografía Computarizada de Haz Cónico/métodos
13.
Int J Syst Evol Microbiol ; 73(11)2023 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-37966467

RESUMEN

Seal finger (sealer's finger, spekk finger), an extremely painful hand infection contracted by individuals handling seals, has previously been associated with Mycoplasma phocacerebrale. From 2000 to 2014, six independent strains of a novel Mycoplasma species were isolated at Statens Serum Institut, Denmark, from Scandinavian patients with seal finger (M5725T, M6447, M6620, M6642 and M6879) or septic arthritis (M6921). Prior to the onset of infection, all patients had reported contact with unspeciated seals. All isolates grew within 2-5 days in Friis' modified broth and metabolized glucose and arginine but not urea. Strains M5725T, M6447, M6642 and M6921 also grew in Hayflick-type media. Colonies on agar media were large (0.5-1.0 mm) and had a typical 'fried egg' appearance, reduced tetrazolium, and were digitonin sensitive. Growth occurred at 32 °C but not at 42 °C. Strains were susceptible to doxycycline and moxifloxacin but resistant to azithromycin and erythromycin. The genomes of the six strains were sequenced and relatedness to all known Mycoplasma species was inferred. Phylogenetic analyses using 16S rRNA gene sequences and core genome single nucleotide polymorphisms showed that the isolated strains were highly similar and phylogenetically distinct from all other species within the genus Mycoplasma. The sizes of the genome sequences of the strains ranged from 744 321 to 772409 bp, with a G+C content of 25.0-25.2 mol%. Based on these analyses, we propose a novel species of the genus Mycoplasma with the name Mycoplasma phocimorsus sp. nov. with the first isolate M5725T (NCTC 14922T=DSM 116188T) as the proposed type strain and representative strains M6447, M6620, M6642, M6879 and M6921.


Asunto(s)
Artritis Infecciosa , Phocidae , Humanos , Animales , Filogenia , ARN Ribosómico 16S/genética , Composición de Base , Análisis de Secuencia de ADN , ADN Bacteriano/genética , Técnicas de Tipificación Bacteriana , Ácidos Grasos/química , Celulitis (Flemón)
14.
J Chem Phys ; 159(20)2023 Nov 28.
Artículo en Inglés | MEDLINE | ID: mdl-38018753

RESUMEN

We present a numerical approach to magnetic optical rotation based on real-time time-dependent electronic-structure theory. Not relying on perturbation expansions in the magnetic field strength, the formulation allows us to test the range of validity of the linear relation between the rotation angle per unit path length and the magnetic field strength that was established empirically by Verdet 160 years ago. Results obtained from time-dependent coupled-cluster and time-dependent current density-functional theory are presented for the closed-shell molecules H2, HF, and CO in magnetic fields up to 55 kT at standard temperature and pressure conditions. We find that Verdet's linearity remains valid up to roughly 10-20 kT, above which significant deviations from linearity are observed. Among the three current density-functional approximations tested in this work, the current-dependent Tao-Perdew-Staroverov-Scuseria hybrid functional performs the best in comparison with time-dependent coupled-cluster singles and doubles results for the magnetic optical rotation.

15.
Orthod Craniofac Res ; 2023 Nov 21.
Artículo en Inglés | MEDLINE | ID: mdl-37987216

RESUMEN

The study aimed to summarize current knowledge regarding the use of orthopaedic functional appliances (OFA) in managing unilateral craniofacial microsomia (UCM). The eligibility criteria for the review were (1) assessing use of OFA as a stand-alone treatment and (2) using OFA in combination during or after MDO. The PICO (population, intervention, comparison and outcome) format formulated clinical questions with defined inclusion and exclusion criteria. No limitations concerning language and publication year were applied. Information sources: A literature search of Medline, Scopus, Embase, Cochrane Central Register of Controlled Trials, Web of Science databases without restrictions up to 30 September 2022. The risk of bias was assessed. According to Cochrane and PRISMA guidelines, two independent authors conducted data extraction. The level of evidence for included articles was evaluated based on the Oxford evidence-based medicine database. Due to the heterogeneity of studies and insufficient data for statistical pooling, meta-analysis was not feasible. Therefore, the results were synthesized narratively. A total of 437 articles were retrieved. Of these, nine met inclusion criteria: five assessing OFA and four assessing OFA during or after MDO. There is limited evidence to suggest that stand-alone and combination treatment with OFA is beneficial for treating mild-to-moderate UCM-related dentofacial deformities in short term. No studies assessed the burden of care. In the management of UCM, there is insufficient evidence supporting the efficacy of OFA as a stand-alone treatment or when combined with MDO. Additionally, there is a lack of evidence regarding treatment protocols and the effect on the condyles and the TMJ. The study was registered at Prospero database number CRD42020204969.

16.
J Phys Chem A ; 127(43): 9106-9120, 2023 Nov 02.
Artículo en Inglés | MEDLINE | ID: mdl-37874274

RESUMEN

We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the mathematical analysis of different SRCC variants. We numerically scrutinized the S-diagnostic, testing its performance for (1) geometry optimizations, (2) electronic correlation simulations of systems with varying numerical difficulty, and (3) the square-planar copper complexes [CuCl4]2-, [Cu(NH3)4]2+, and [Cu(H2O)4]2+. Throughout the numerical investigations, the S-diagnostic is compared to other SRCC diagnostic procedures, that is, the T1, D1, max T2, and D2 diagnostics as well as different indices of multideterminantal and multireference character in coupled-cluster theory. Our numerical investigations show that the S-diagnostic outperforms the T1, D1, max T2 and D2 diagnostics and is comparable to the indices of multideterminantal and multireference character in coupled-cluster theory in their individual fields of applicability. The experiments investigating the performance of the S-diagnostic for geometry optimizations using SRCC reveal that the S-diagnostic correlates well with different error measures at a high level of statistical relevance. The experiments investigating the performance of the S-diagnostic for electronic correlation simulations show that the S-diagnostic correctly predicts strong multireference regimes. The S-diagnostic, moreover, correctly detects the successful SRCC computations for [CuCl4]2-, [Cu(NH3)4]2+, and [Cu(H2O)4]2+, which have been known to be misdiagnosed by T1 and D1 diagnostics in the past. This shows that the S-diagnostic is a promising candidate for an a posteriori diagnostic for SRCC calculations.

17.
J Chem Theory Comput ; 19(21): 7764-7775, 2023 Nov 14.
Artículo en Inglés | MEDLINE | ID: mdl-37874968

RESUMEN

We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require discrete Fourier transforms of the electric dipole moment. The spectral resolution is determined by the total propagation time, i.e., the trajectory length of the dipole moment, causing a high computational cost. Our developed method uses function fitting on shorter trajectories of the dipole moment, achieving arbitrary spectral resolution through extrapolation. Numerical testing shows that the fitting method can reproduce high-resolution spectra by using short dipole trajectories. The method converges with as little as 100 a.u. dipole trajectories for some systems, though the difficulty converging increases with the spectral density. We also introduce an error estimate of the fit, reliably assessing its convergence and hence the quality of the approximated spectrum.

18.
Pediatr Rheumatol Online J ; 21(1): 116, 2023 Oct 12.
Artículo en Inglés | MEDLINE | ID: mdl-37828517

RESUMEN

BACKGROUND: Physiotherapy appears as a promising therapy option for patients with Juvenile Idiopathic Arthritis (JIA) [1, 2], but the effects of physiotherapy and jaw exercises on JIA-related orofacial symptoms remain unknown [3]. The aim of this proof-of-concept study was to assess the impact of orofacial physiotherapy and home-exercise programs in patients with JIA and temporomandibular joint (TMJ) involvement. METHODS: Twelve patients with JIA and TMJ involvement received a treatment of physiotherapy, complemented by prescribed home exercises spanning over eight weeks. Orofacial symptoms and dysfunction were monitored pre-treatment, during treatment, after treatment, and at a three-months follow-up. RESULTS: Orofacial pain frequency and intensity significantly decreased during the course of the treatment (p = 0.009 and p = 0.006), with further reductions observed at the three-month follow-up (p = 0.007 and p = 0.002). During treatment, the mandibular function improved significantly in terms of maximal mouth opening capacity, laterotrusion, and protrusion. CONCLUSIONS: This proof-of-concept study shows favourable effects of physiotherapy and home excercises in the management of JIA-related orofacial symptoms and dysfunctions.


Asunto(s)
Artritis Juvenil , Trastornos de la Articulación Temporomandibular , Humanos , Artritis Juvenil/complicaciones , Artritis Juvenil/terapia , Trastornos de la Articulación Temporomandibular/etiología , Trastornos de la Articulación Temporomandibular/terapia , Articulación Temporomandibular , Dolor Facial/etiología , Dolor Facial/terapia , Modalidades de Fisioterapia
19.
Mar Pollut Bull ; 194(Pt B): 115436, 2023 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-37660452

RESUMEN

Arctic marine ecosystems act as a global sink of mercury (Hg) and other metals, and high concentrations of these have been measured in higher trophic-level organisms. Nevertheless, the concentrations of metals at the basis of the marine food web in the Arctic is less known despite the likelihood of biomagnification from dietary sources. We investigated the concentrations of mercury (Hg) and other metals in different size fractions of plankton in West Greenland. All size fractions contained detectable levels of Hg (ranging from 4.8 to 241.3 ng g dw-1) at all stations, although with high geographic variability, likely reflecting the sources of mercury (e.g., meltwater). In many cases, the concentrations in the larger-size fractions were lower than in the smaller-size fractions, suggesting depuration through the metabolic activity of mesozooplankton. Concentrations of Cd, Pb, V, Ni, and Cr were higher than previously reported elsewhere in the Arctic.


Asunto(s)
Mercurio , Cadena Alimentaria , Ecosistema , Metales , Plancton
20.
Waste Manag ; 171: 259-270, 2023 Sep 06.
Artículo en Inglés | MEDLINE | ID: mdl-37683376

RESUMEN

Industrial and municipal wastes remain significant sources of air, soil, and water pollution, thus causing adverse climate and health impacts. EU faces challenges in developing green recycling processes and reducing GHG emissions. Innovation in green catalysis is a key driver toward the fulfilment of these goals. This study demonstrated a single-step "Green Recycling" route by which different wastes e.g., industrial and bioorganic wastes are treated to produce biochar/Fe(0) (BC-Fe(0)) material. Typically, three different biomass namely organic fraction of municipal solid waste (biopulp), wheat straw (WS), and microalgae (MA) were used as green reducing agents for reducing bauxite residue (BR). Among all biomass, the high reduction potential of amino acids present in biopulp facilitated the synthesis of BC-Fe(0). BC-Fe(0) material acted as an effective catalyst for HTL of biopulp as the results showed the highest bio-crude yield (44 wt%) at 300 °C for 30 min with 10 wt% BC-Fe(0) loading (containing 2.5 wt% Fe). Furthermore, BC-Fe(0) also assisted in-situ hydrogenation and deoxygenation of chemical compounds present in the bio-liquid product, therefore bio-crude exhibited a higher H/C ratio (1.73) and lower oxygen contents (9.78 wt%) in comparison to bio-crude obtained without catalyst. However, Raw BR and reduced BR (RED) as catalysts showed no significant effect on the yield and oxygen content of bio-crude, which confirms the high catalytic activity of Fe(0) containing BC-Fe(0). Therefore, this study demonstrates the greener path for the one-step valorization of industrial and organic wastes, as an alternative to existing chemical and high temperature-based waste recycling and catalyst synthesis technologies.

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