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1.
J Chem Phys ; 161(13)2024 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-39351935

RESUMO

The assignment of the hydrogen bonded O-H stretch vibration in the proline matrix IR spectrum has sparked controversy. Employing constrained nuclear electronic orbital methods, we provide a clear assignment that the vibrational frequency drops to near 3000 cm-1 as a result of the interplay between electronic effects, nuclear quantum effects, and matrix effects.

2.
Mar Environ Res ; 202: 106719, 2024 Aug 30.
Artigo em Inglês | MEDLINE | ID: mdl-39226784

RESUMO

Over the past 18 years, green tides have persistently occurred in the Yellow Sea. Micropropagules of these algae are key to bloom formation, yet their species composition and succession during dissipation remain underexplored. During the dissipation process of accumulated green tide algae, a large number of micropropagules are released. This study monitored the dissipation of green tide algae at a coastal site, tracking micropropagules in water and sediment using an internal transcribed spacer (ITS) and 5S rDNA primers. Results showed that the dissipation lasted about one month, with significant micropropagule release. Initially, micropropagules matched 5S-II Ulva prolifera, but later species like Ulva torta, Ulva simplex, Ulva flexuosa, and Ulva meridionalis emerged. Ulva meridionalis dominated sediment in July and August, while U. torta was prevalent in water, and U. flexuosa was dominant in other months. Accumulated U. prolifera in the intertidal zone may not contribute to the seeding of the next year's bloom. This study sheds light on the dissipation process and succession patterns of micropropagules in coastal environments.

3.
Expert Rev Anti Infect Ther ; : 1-9, 2024 Sep 11.
Artigo em Inglês | MEDLINE | ID: mdl-39258866

RESUMO

BACKGROUND: Eravacycline (ERV) is a novel synthetic fluorocycline antibiotic with broad-spectrum antibacterial efficacy against pathogens. This study sought to investigate ERV's effectiveness and safety in treating Gram-negative pathogens (GNPs) infections. METHODS: We conducted a comprehensive search of PubMed, Cochrane Library, Embase, Web of Science, and ClinicalTrials.gov up to September 2023. Included in the review were studies assessing the efficacy or safety of ERV in treating GNP infections. RESULTS: Three randomized controlled trials, seven cohort studies, and two case reports were included. There was no statistically significant difference between ERV and comparators in clinical cure (OR = 0.84, 95% CI = 0.59-1.19), microbiologic eradication (OR = 0.69, 95% CI = 0.36-1.33), and mortality (OR = 1.66, 95% CI = 0.81-3.41). However, a significantly higher rate of adverse events with ERV was observed compared to the control group (OR = 1.55, 95% CI = 1.21-1.99). Additionally, cohort studies reported a clinical cure rate of 73.2% (88.8% in RCTs), an AE rate of 4.5% (38.3% in RCTs), and mortality of 16.2% (1.5% in RCTs). Patients in RCTs received ERV monotherapy, whereas almost half of the patients in cohort studies were treated with ERV in combination with other antibiotics. CONCLUSIONS: Further studies are warranted to investigate the safety and efficacy of ERV monotherapy or combination therapy in critically ill patients.

4.
Adv Mater ; : e2411587, 2024 Sep 28.
Artigo em Inglês | MEDLINE | ID: mdl-39340249

RESUMO

Porous soft bioelectronics have attracted significant attention due to their high breathability, long-term biocompatibility, and other unique features inaccessible in nonporous counterparts. However, fabricating high-quality multimodal bioelectronic components that operate stably under strain on porous substrates, along with integrating microfluidics for sweat management, remains challenging. In this study, cellulose nanofibrils (CNF) are explored, biomass-derived sustainable biomaterials, as nanofibril interfaces with unprecedented interfacial robustness to enable high-quality printing of strain-resilient bioelectronics on porous substrates by reducing surface roughness and creating mechanical heterogeneity. Also, CNF-based microfluidics can provide continuous sweat collection and refreshment, crucial for accurate biochemical sensing. Building upon these advancements, a multimodal porous wearable bioelectronic system is further developed capable of simultaneously detecting electrocardiograms and glucose and beta-hydroxybutyrate in sweat for monitoring energy metabolism and consumption. This work introduces novel strategies for fabricating high-quality, strain-resilient porous bioelectronics with customizable multimodalities to meet arising personalized healthcare needs.

5.
Front Public Health ; 12: 1469455, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-39281080

RESUMO

Cleft palate presents multifaceted challenges impacting speech, hearing, appearance, and cognition, significantly affecting patients' quality of life (QoL). While surgical advancements aim to restore function and improve appearance, traditional clinical measures often fail to comprehensively capture patients' experiences. Patient-reported outcomes measure (PROMs) have emerged as crucial tools in evaluating QoL, offering insights into various aspects such as esthetic results, speech function, and social integration. This review explores PROMs relevant to cleft palate complications, including velopharyngeal insufficiency, oronasal fistulas, maxillary hypoplasia, sleep-disordered breathing, and caregiver QoL. Additionally, the review highlights the need for cleft palate-specific scales to better address the unique challenges faced by patients. By incorporating PROMs, healthcare providers can achieve more personalized, patient-centered care, improve communication, and enhance treatment outcomes. Future research should focus on developing and validating specialized PROMs to further refine patient assessments and care strategies.


Assuntos
Fissura Palatina , Medidas de Resultados Relatados pelo Paciente , Qualidade de Vida , Humanos , Fissura Palatina/cirurgia , Insuficiência Velofaríngea
6.
Bioinformatics ; 2024 Sep 19.
Artigo em Inglês | MEDLINE | ID: mdl-39298462

RESUMO

SUMMARY: Sketching technologies have recently emerged as a promising solution for real-time, large-scale phylogenetic analysis. However, existing sketching-based phylogenetic tools exhibit drawbacks, including platform restrictions, deficiencies in tree visualization, and inherent distance estimation bias. These limitations collectively impede the overall convenience and efficiency of the analysis. In this study, we introduce Kssdtree, an interactive Python package designed to address these challenges. Kssdtree surpasses other sketching-based tools by demonstrating superior performance in terms of both accuracy and time efficiency on comprehensive benchmarking datasets. Notably, Kssdtree offers key advantages such as intra-species phylogenomic analysis and GTDB-based phylogenetic placement analysis, significantly enhancing the scope and depth of phylogenetic investigations. Through extensive evaluations and comparisons, Kssdtree stands out as an efficient and versatile method for real-time, large-scale phylogenetic analysis. AVAILABILITY: The Kssdtree Python package is freely accessible at https://pypi.org/project/kssdtree and source code is available at https://github.com/yhlink/kssdtree. The documentation and instantiation for the software is available at https://kssdtree.readthedocs.io/en/latest. The video tutorial is available at https://youtu.be/_6hg59Yn-Ws. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

7.
Anal Chim Acta ; 1312: 342748, 2024 Jul 11.
Artigo em Inglês | MEDLINE | ID: mdl-38834262

RESUMO

Diabetes mellitus is a disorder that affects lipid metabolism. Abnormalities in the lipid droplets (LDs) can lead to disturbances in lipid metabolism, which is a significant feature of diabetic patients. Nevertheless, the correlation between diabetes and the polarity of LDs has received little attention in the scientific literature. In order to detect LDs polarity changes in diabetes illness models, we created a new fluorescence probe LD-DCM. This probe has a stable structure, high selectivity, and minimal cytotoxicity. The probe formed a typical D-π-A molecular configuration with triphenylamine (TPA) and dicyanomethylene-4H-pyran (DCM) as electron donor and acceptor parts. The LD-DCM molecule has an immense solvatochromic effect (λem = 544-624 nm), fluorescence enhancement of around 150 times, and a high sensitivity to polarity changes within the linear range of Δf = 0.28 to 0.32, all due to its distinctive intramolecular charge transfer effect (ICT). In addition, LD-DCM was able to monitor the accumulation of LDs and the reduction of LDs polarity in living cells when stimulated by oleic acid, lipopolysaccharide, and high glucose. More importantly, LD-DCM has also been used effectively to detect polarity differences in organs from diabetic, drug-treated, and normal mice. The results showed that the liver polarity of diabetic mice was lower than that of normal mice, while the liver polarity of drug-treated mice was higher than that of diabetic mice. We believe that LD-DCM has the potential to serve as an efficient instrument for the diagnosis of disorders that are associated with the polarity of LDs.


Assuntos
Corantes Fluorescentes , Gotículas Lipídicas , Corantes Fluorescentes/química , Corantes Fluorescentes/síntese química , Animais , Gotículas Lipídicas/química , Gotículas Lipídicas/metabolismo , Camundongos , Humanos , Diabetes Mellitus Experimental/induzido quimicamente , Diabetes Mellitus Experimental/metabolismo , Imagem Óptica , Masculino , Estrutura Molecular
8.
Materials (Basel) ; 17(11)2024 May 27.
Artigo em Inglês | MEDLINE | ID: mdl-38893845

RESUMO

In this paper, we conduct a comprehensive investigation into PVA fiber modified with SiO2 to improve the mechanical properties of oil-well cements. Specifically, SiO2 was coated onto the surface of polyvinyl alcohol fiber (PVAF) as its silicon source via a sol-gel process by using tetraethyl orthosilicate (TEOS), while hydrochloric acid and ammonia were respectively used as the catalyst in the sol (hydrolysis) and the gel (condensation) processes. The PVAF microstructure was then characterized with the scanning electron microscope (SEM), while the effects of the modified PVAF on both mechanical and rheological properties of oil-well cements were examined. Due to the fact that SiO2 can be uniformly coated onto the PVAF surface, such modified PVAF can slightly improve the rheology of the cement slurry, while the raw PVAF exhibits poor dispersion at a high dosage. Compared with those of cement stone without PVAF after curing for 28 days at 60 °C, the flexural strength, compressive strength, and elastic modulus of the cement stone incorporated with the modified PVAFs were enhanced by 37.7%, 66.1%, and 50.0%, respectively. The SEM test (EDX) test, XRD test, and thermogravimetric test prove that the SiO2 coating on the PVAF surface can promote the hydration of cement clinker and can react with Ca(OH)2 to generate CSH gel. The SiO2 grafted onto the surface of PVAFs can improve the bond strength at the fiber/cement matrix interface, thus improving the mechanical properties of cement stone.

9.
Cancer Res ; 84(15): 2501-2517, 2024 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-38833522

RESUMO

Recurrent somatic mutations in the BRG1/BRM-associated factor (BAF) chromatin remodeling complex subunit ARID1A occur frequently in advanced urothelial, endometrial, and ovarian clear cell carcinomas, creating an alternative chromatin state that may be exploited therapeutically. The histone methyltransferase EZH2 has been previously identified as targetable vulnerability in the context of ARID1A mutations. In this study, we describe the discovery of tulmimetostat, an orally available, clinical stage EZH2 inhibitor, and it elucidates the aspects of its application potential in ARID1A mutant tumors. Tulmimetostat administration achieved efficacy in multiple ARID1A mutant bladder, ovarian, and endometrial tumor models and improved cisplatin response in chemotherapy-resistant models. Consistent with its comprehensive and durable level of target coverage, tulmimetostat demonstrated greater efficacy than other PRC2-targeted inhibitors at comparable or lower exposures in a bladder cancer xenograft mouse model. Tulmimetostat mediated extensive changes in gene expression, in addition to a profound reduction in global H3K27me3 levels in tumors. Phase I clinical pharmacokinetic and pharmacodynamic data indicated that tulmimetostat exhibits durable exposure and profound target engagement. Importantly, a tulmimetostat controlled gene expression signature identified in whole blood from a cohort of 32 patients with cancer correlated with tulmimetostat exposure, representing a pharmacodynamic marker for the assessment of target coverage for PRC2-targeted agents in the clinic. Collectively, these data suggest that tulmimetostat has the potential to achieve clinical benefit in solid tumors as a monotherapy but also in combination with chemotherapeutic agents, and may be beneficial in various indications with recurrent ARID1A mutations. Significance: The EZH2 inhibitor tulmimetostat achieves comprehensive target inhibition in ARID1A mutant solid tumor models and cancer patients that can be assessed with a pharmacodynamic gene signature in peripheral blood.


Assuntos
Proteínas de Ligação a DNA , Proteína Potenciadora do Homólogo 2 de Zeste , Mutação , Fatores de Transcrição , Ensaios Antitumorais Modelo de Xenoenxerto , Humanos , Animais , Proteína Potenciadora do Homólogo 2 de Zeste/antagonistas & inibidores , Proteína Potenciadora do Homólogo 2 de Zeste/genética , Proteína Potenciadora do Homólogo 2 de Zeste/metabolismo , Camundongos , Fatores de Transcrição/genética , Fatores de Transcrição/antagonistas & inibidores , Fatores de Transcrição/metabolismo , Feminino , Proteínas de Ligação a DNA/genética , Proteínas de Ligação a DNA/antagonistas & inibidores , Proteínas de Ligação a DNA/metabolismo , Neoplasias da Bexiga Urinária/tratamento farmacológico , Neoplasias da Bexiga Urinária/genética , Neoplasias da Bexiga Urinária/patologia , Neoplasias da Bexiga Urinária/metabolismo , Proteínas Nucleares/genética , Proteínas Nucleares/antagonistas & inibidores , Proteínas Nucleares/metabolismo , Linhagem Celular Tumoral , Camundongos Nus , Neoplasias/tratamento farmacológico , Neoplasias/genética , Neoplasias/patologia , Neoplasias/metabolismo
10.
Am J Transl Res ; 16(5): 1484-1498, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38883347

RESUMO

BACKGROUND: Rehabilitation after total knee arthroplasty (TKA) has become an indispensable part of the treatment strategy for degenerative joint disease. Despite some current research demonstrating efficacy of transcutaneous electrical acupoint stimulation (TEAS) for post-TKA rehabilitation, the evidence is not conclusive. OBJECTIVE: To systematically assess the evidence supporting TEAS for rehabilitation after TKA. METHODS: A literature search of the PubMed, Embase, The Cochrane Library, Chinese National Knowledge Infrastructure, Chinese Biomedical Literature Database, Wanfang, and Chinese Scientific Journal Data databases for relevant studies published up to October 16, 2023, was performed. Main indicators included visual analog scale (VAS) and functional scores; secondary indicators included range of motion (ROM), interleukin-6 (IL-6) and C-reactive protein (CRP) levels, and analgesia-related adverse events. Risk of bias was evaluated using the Cochrane Tool, and meta-analysis was performed using Review Manager version 5.4. RESULTS: Twenty RCTs with 1295 participants were included. TEAS improved several outcomes compared to control groups. The TEAS group had significantly greater pain reduction at postoperative 6 h, 12 h, 24 h, 48 h, 72 h, 7 days, and 14 days. Moreover, TEAS significantly improved the Hospital for Special Surgery Knee Score, Knee Society Score, and ROM. Patients who underwent TEAS exhibited a lower incidence of analgesia-related adverse events and lower IL-6 and CRP levels. CONCLUSIONS: Available evidence indicates that the application of TEAS in patients undergoing TKA is related to postoperative pain alleviation, functional improvement, and fewer adverse events associated with analgesia.

11.
ACS Energy Lett ; 9(5): 2343-2350, 2024 May 10.
Artigo em Inglês | MEDLINE | ID: mdl-38751970

RESUMO

Two-dimensional (2D) organic-inorganic hybrid iodide perovskites have been put forward in recent years as stable alternatives to their three-dimensional (3D) counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects in the 2D perovskites PEA2PbI4, BA2PbI4, and PEA2SnI4 (PEA, phenethylammonium; BA, butylammonium) are much lower than in comparable 3D perovskites. Bonding disruptions by defects are more destructive in 2D than in 3D networks, making defect formation energetically more costly. The stability of 2D Sn iodide perovskites can be further enhanced by alloying with Pb. Should, however, point defects emerge in sizable concentrations as a result of nonequilibrium growth conditions, for instance, then those defects likely hamper the optoelectronic performance of the 2D perovskites, as they introduce deep traps. We suggest that trap levels are responsible for the broad sub-bandgap emission in 2D perovskites observed in experiments.

12.
Nat Nanotechnol ; 19(8): 1158-1167, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-38684805

RESUMO

Realizing the full potential of stretchable bioelectronics in wearables, biomedical implants and soft robotics necessitates conductive elastic composites that are intrinsically soft, highly conductive and strain resilient. However, existing composites usually compromise electrical durability and performance due to disrupted conductive paths under strain and rely heavily on a high content of conductive filler. Here we present an in situ phase-separation method that facilitates microscale silver nanowire assembly and creates self-organized percolation networks on pore surfaces. The resultant nanocomposites are highly conductive, strain insensitive and fatigue tolerant, while minimizing filler usage. Their resilience is rooted in multiscale porous polymer matrices that dissipate stress and rigid conductive fillers adapting to strain-induced geometry changes. Notably, the presence of porous microstructures reduces the percolation threshold (Vc = 0.00062) by 48-fold and suppresses electrical degradation even under strains exceeding 600%. Theoretical calculations yield results that are quantitatively consistent with experimental findings. By pairing these nanocomposites with near-field communication technologies, we have demonstrated stretchable wireless power and data transmission solutions that are ideal for both skin-interfaced and implanted bioelectronics. The systems enable battery-free wireless powering and sensing of a range of sweat biomarkers-with less than 10% performance variation even at 50% strain. Ultimately, our strategy offers expansive material options for diverse applications.


Assuntos
Condutividade Elétrica , Nanocompostos , Prata , Dispositivos Eletrônicos Vestíveis , Tecnologia sem Fio , Nanocompostos/química , Porosidade , Prata/química , Humanos , Nanofios/química , Técnicas Biossensoriais/instrumentação , Técnicas Biossensoriais/métodos , Polímeros/química , Suor/química
13.
BMC Musculoskelet Disord ; 25(1): 336, 2024 Apr 26.
Artigo em Inglês | MEDLINE | ID: mdl-38671454

RESUMO

BACKGROUND: An optimized fit of the tibial component to the resection platform and correct rotational alignment are critical for successful total knee arthroplasty (TKA). However, there remains controversy regarding the superiority of symmetric tibial component versus asymmetric tibial component. The objective of this systematic review and meta-analysis was to evaluate the current evidence for comparing the coverage and rotation of asymmetrical and symmetrical tibial component. METHODS: We searched potentially relevant studies form PubMed, Web of science, Embase, Cochrane Central Register of Controlled Trials (CENTRAL), and China National Knowledge Infrastructure (CNKI), up to 1 March 2023. Data extraction and quality assessment were performed by two independent reviewers. Meta-analysis was conducted using Review Manager 5.4. RESULTS: Sixteen articles were identified. Compared to symmetric tibial component, asymmetric tibial component increased the coverage of the proximal tibial cut surface (MD, -2.87; 95%CI, -3.45 to -2.28; P < 0.00001), improved the prevalence of tibial baseplate underhang (OR, 0.16; 95%CI, 0.07 to 0.33; P < 0.00001) and malrotation (OR, 0.13; 95%CI, 0.02 to 0.90; P = 0.04), and reduced the degree of tibial component rotation (MD, -3.11; 95%CI, -5.76 to -0.47; P = 0.02). But there was no statistical significance for improving tibial baseplate overhang (OR, 0.58; 95%CI, 0.08 to 3.97; P = 0.58). Additionally, no revision had occurred for the two tibial components in the included studies. CONCLUSION: The current evidence shows asymmetric tibial component offer advantages in terms of coverage and rotation compared with symmetric tibial component in TKA.


Assuntos
Artroplastia do Joelho , Articulação do Joelho , Prótese do Joelho , Tíbia , Humanos , Artroplastia do Joelho/métodos , Artroplastia do Joelho/instrumentação , Tíbia/cirurgia , Articulação do Joelho/cirurgia , Rotação , Desenho de Prótese , Resultado do Tratamento , Osteoartrite do Joelho/cirurgia , Amplitude de Movimento Articular
14.
Sheng Wu Gong Cheng Xue Bao ; 40(3): 773-785, 2024 Mar 25.
Artigo em Chinês | MEDLINE | ID: mdl-38545976

RESUMO

The utilization of polyethylene terephthalate (PET) has caused significant and prolonged ecological repercussions. Enzymatic degradation is an environmentally friendly approach to addressing PET contamination. Hydrolysis of mono(2-hydroxyethyl) terephthalate (MHET), a competitively inhibited intermediate in PET degradation, is catalyzed by MHET degrading enzymes. Herein, we employed bioinformatic methods that combined with sequence and structural information to discover an MHET hydrolase, BurkMHETase. Enzymatic characterization showed that the enzyme was relatively stable at pH 7.5-10.0 and 30-45 ℃. The kinetic parameters kcat and Km on MHET were (24.2±0.5)/s and (1.8±0.2) µmol/L, respectively, which were similar to that of the well-known IsMHETase with higher substrate affinity. BurkMHETase coupled with PET degradation enzymes improved the degradation of PET films. Structural analysis and mutation experiments indicated that BurkMHETase may have evolved specific structural features to hydrolyze MHET. For MHET degrading enzymes, aromatic amino acids at position 495 and the synergistic interactions between active sites or distal amino acids appear to be required for MHET hydrolytic activity. Therefore, BurkMHETase may have substantial potential in a dual-enzyme PET degradation system while the bioinformatic methods can be used to broaden the scope of applicable MHETase enzymes.


Assuntos
Hidrolases , Plásticos , Hidrolases/metabolismo , Temperatura , Hidrólise , Polietilenotereftalatos/metabolismo
15.
Sensors (Basel) ; 24(5)2024 Feb 28.
Artigo em Inglês | MEDLINE | ID: mdl-38475087

RESUMO

In smart cities, bicycle-sharing systems have become an essential component of the transportation services available in major urban centers around the globe. Due to environmental sustainability, research on the power-assisted control of electric bikes has attracted much attention. Recently, fuzzy logic controllers (FLCs) have been successfully applied to such systems. However, most existing FLC approaches have a fixed fuzzy rule base and cannot adapt to environmental changes, such as different riders and roads. In this paper, a modified FLC, named self-tuning FLC (STFLC), is proposed for power-assisted bicycles. In addition to a typical FLC, the presented scheme adds a rule-tuning module to dynamically adjust the rule base during fuzzy inference processes. Simulation and experimental results indicate that the presented self-tuning module leads to comfortable and safe riding as compared with other approaches. The technique established in this paper is thought to have the potential for broader application in public bicycle-sharing systems utilized by a diverse range of riders.

16.
Ther Adv Med Oncol ; 16: 17588359241229425, 2024.
Artigo em Inglês | MEDLINE | ID: mdl-38322753

RESUMO

Background: Due to the complex histological type and anatomical structures, there has been considerable debate on the classification of adenocarcinoma of the esophagogastric junction (AEG), especially Siewert II AEG. Furthermore, neither the American Joint Committee on Cancer (AJCC) 7th tumor-node-metastasis (TNM) [esophageal adenocarcinoma (E) or gastric cancer (G)] nor the AJCC 8th TNM (E or G) accurately predicted the prognosis of patients with Siewert II AEG. Objective: This study aimed to investigate the factors influencing the survival and prognosis of patients with Siewert II AEG and establish a new and better prognostic predictive model. Design: A retrospective study. Methods: Patients with Siewert II AEG, retrieved from the Surveillance, Epidemiology, and End Results (SEER) databases, were assigned to the training set. Patients retrieved from a single tertiary medical center were assigned to the external validation set. Significant variables were selected using univariate and multivariate Cox regression analyses to construct the nomogram. Nomogram models were assessed using the concordance index (C-index), a calibration plot, decision curve analysis (DCA), and external validation. Results: Age, tumor grade, and size, as well as the T, N, and M stages, were included in the nomograms. For the SEER training set, the C-index of the nomogram was 0.683 (0.665-0.701). The C-index of the nomogram for the external validation set was 0.690 (0.653-0.727). The calibration curve showed good agreement between the nomogram estimations and actual observations in both the training and external validation sets. The DCA showed that the nomogram was clinically useful. Conclusion: The new predictive model showed significant accuracy in predicting the prognosis of Siewert II AEG.

17.
J Phys Chem Lett ; 15(6): 1652-1657, 2024 Feb 15.
Artigo em Inglês | MEDLINE | ID: mdl-38315160

RESUMO

The perovskite CsPbBr3 exhibits an unusual nonmonotonic dependence of the band gap on increasing pressure to about 2.0 GPa as compared to conventional semiconductors. Using the first-principles calculation method, we show that under pressure, isotropic volume deformation induces considerable compression of the Pb-Br bond length and thus an enhanced interaction between atomic orbitals of the antibonding valence band maximum states and the mostly nonbonding conduction band minimum states, resulting in a monotonic decrease in the band gap. On the other hand, structural relaxation tends to reduce the strain energy by decompressing the Pb-Br bond length and simultaneously compressing the Pb-Br-Pb bond angle, which increases the band gap energy. We find that the competition between the volume deformation effect and structural relaxation effect is the origin of the nonmonotonic behavior of the dependence of the band gap on pressure.

18.
J Chem Phys ; 160(1)2024 Jan 07.
Artigo em Inglês | MEDLINE | ID: mdl-38180254

RESUMO

Kohn-Sham density functional theory has been the most popular method in electronic structure calculations. To fulfill the increasing accuracy requirements, new approximate functionals are needed to address key issues in existing approximations. It is well known that nonlocal components are crucial. Current nonlocal functionals mostly require orbital dependence such as in Hartree-Fock exchange and many-body perturbation correlation energy, which, however, leads to higher computational costs. Deviating from this pathway, we describe functional nonlocality in a new approach. By partitioning the total density to atom-centered local densities, a many-body expansion is proposed. This many-body expansion can be truncated at one-body contributions, if a base functional is used and an energy correction is approximated. The contribution from each atom-centered local density is a single finite-range nonlocal functional that is universal for all atoms. We then use machine learning to develop this universal atom-centered functional. Parameters in this functional are determined by fitting to data that are produced by high-level theories. Extensive tests on several different test sets, which include reaction energies, reaction barrier heights, and non-covalent interaction energies, show that the new functional, with only the density as the basic variable, can produce results comparable to the best-performing double-hybrid functionals, (for example, for the thermochemistry test set selected from the GMTKN55 database, BLYP based machine learning functional gives a weighted total mean absolute deviations of 3.33 kcal/mol, while DSD-BLYP-D3(BJ) gives 3.28 kcal/mol) with a lower computational cost. This opens a new pathway to nonlocal functional development and applications.

19.
Arthritis Care Res (Hoboken) ; 76(3): 376-384, 2024 Mar.
Artigo em Inglês | MEDLINE | ID: mdl-37779486

RESUMO

OBJECTIVE: The effects of transcranial direct current stimulation (tDCS) in the treatment of knee osteoarthritis (KOA) is still unclear. The objective is to evaluate the efficacy and safety of tDCS in improving symptoms in patients with KOA. METHODS: The following electronic databases were searched for eligible randomized controlled trials (RCTs): PubMed, Embase, Web of Science, and the Cochrane Library. The search was performed from the inception dates to April 30, 2023. Data extraction and quality assessment were performed by two independent reviewers. Standard mean differences (SMDs) with 95% confidence intervals (95% CIs) for pooled data were calculated. A random-effects model was used for the data analyses. The primary outcomes were pain and physical function. Secondary outcomes included stiffness, mobility performance, quality of life, pressure pain tolerance, and plasma levels of brain-derived neurotrophic factor (BDNF). RESULTS: This meta-analysis included 13 RCTs. tDCS was significantly associated with pain decrease compared with sham tDCS (SMD = -0.62, 95% CI -0.87 to -0.37, P < 0.00001). When comparing tDCS plus other non-tDCS with sham tDCS plus other non-tDCS, there was no longer a significant association with pain decrease (SMD = -0.45, 95% CI -1.08 to 0.17, P = 0.16). The changes in physical function were not significantly different between the tDCS and sham tDCS groups (SMD = -0.09, 95% CI -0.56 to 0.38, P = 0.71). When comparing tDCS plus other non-tDCS with sham tDCS plus other non-tDCS, there was still no significant association with improvement in physical function (SMD = -0.66, 95% CI -1.63 to 0.30, P = 0.18). There was no significant difference with improvement in stiffness (SMD = -0.21, 95% CI -0.77 to 0.34, P = 0.45), mobility performance (SMD = 4.58, 95% CI -9.21 to 18.37, P = 0.51), quality of life (SMD = -7.01, 95% CI -22.61 to 8.59, P = 0.38), and pressure pain tolerance (SMD = 0.30, 95% CI -0.09 to 0.69, P = 0.13). There was a statistically significant reduction in plasma levels of BDNF (SMD = -13.57, 95% CI -24.23 to -2.92, P = 0.01). CONCLUSION: In conclusion, tDCS could significantly alleviate pain, but it might have no efficacy in physical function, stiffness, mobility performance, quality of life, and pressure pain tolerance among patients with KOA.


Assuntos
Osteoartrite do Joelho , Estimulação Transcraniana por Corrente Contínua , Humanos , Estimulação Transcraniana por Corrente Contínua/efeitos adversos , Fator Neurotrófico Derivado do Encéfalo , Osteoartrite do Joelho/diagnóstico , Osteoartrite do Joelho/terapia , Ensaios Clínicos Controlados Aleatórios como Assunto , Dor
20.
Sci Total Environ ; 912: 169022, 2024 Feb 20.
Artigo em Inglês | MEDLINE | ID: mdl-38043827

RESUMO

Green tides, characterized by excessive Ulva prolifera blooms, pose significant ecological and economic challenges, especially in the South Yellow Sea. We successfully employed 18S environmental DNA (eDNA) metabarcoding to detect Ulva prolifera micropropagules, confirming the technique's reliability and introducing a rapid green tide monitoring method. Our investigation revealed notable disparities in the eukaryotic microbial community composition within Ulva prolifera habitats across different regions. Particularly, during the early stages of the South Yellow Sea green tide outbreak, potential interactions emerged between Ulva prolifera micropropagules and certain previously undocumented microorganisms from neighboring waters. These findings enhance our comprehension of early-stage green tide ecosystem dynamics, underscoring the value of merging advanced molecular techniques with conventional ecological methods to gain a comprehensive understanding of the impact of green tide on the local ecosystem. Overall, our study advances our understanding of green tide dynamics, offering novel avenues for control, ecological restoration, and essential scientific support for sustainable marine conservation and management.


Assuntos
DNA Ambiental , Algas Comestíveis , Ulva , Ecossistema , Reprodutibilidade dos Testes , Eutrofização , China
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