Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 20 de 134
Filtrar
1.
Environ Sci Pollut Res Int ; 31(20): 28922-28938, 2024 Apr.
Artigo em Inglês | MEDLINE | ID: mdl-38565816

RESUMO

Miscanthus has good tolerance to multi-metal(loid)s and has received increasing attention in remediated studies of metal(loid)s-contaminated soil. In this study, we conducted phytoextraction techniques to investigate the synergic effects of remediation of multi-metal(loid)s-contaminated soil by Miscanthus floridulus (Lab.) and two plant growth-promoting bacteria (PGPB), TS8 and MR2, affiliated to Enterobacteriaceae. The results exhibited a decrease of arsenic (15.27-21.50%), cadmium (8.64-15.52%), plumbum (5.92-12.76%), and zinc (12.84-24.20%) except for copper contents in the soil in bacterial inoculation groups, indicating that MR2 and TS8 could enhance the remediation of metal(loid)s. Moreover, increased fresh/dry weight and height indicated that inoculated bacteria could promote Miscanthus growth. Although the activities of antioxidant enzymes and the content of chlorophyll in the overground tissues showed no significant increase or even decrease, the activities of antioxidant enzymes in the underground tissues and soil were elevated by 48.95-354.17%, available P by 19.07-23.02%, and available K by 15.34-17.79% (p < 0.05). Bacterial inoculants could also decrease the soil pH. High-throughput sequencing analysis showed that the bacterial inoculant affected the rhizosphere bacterial community and reduced community diversity, but the relative abundance of some PGPB was found to increase. Phylogenetic molecular ecological networks indicated that bacterial inoculants reduced interactions between rhizosphere bacteria and thereby led to a simpler network structure but increased the proportion of positive-correlation links and enhanced the metabiosis and symbiosis of those bacteria. Spearman's test showed that OTUs affiliated with Enterobacteriaceae and soil nutrients were critical for metal(loid) remediation and Miscanthus growth. The results of this study provide a basis for the synergic remediation of multi-metal(loid)s-contaminated soils by Miscanthus and PGPB and provide a reference for the subsequent regulation of Miscanthus remediation efficiency by the other PGPB or critical bacteria.


Assuntos
Biodegradação Ambiental , Poaceae , Poluentes do Solo , Solo , Solo/química , Microbiologia do Solo , Bactérias/metabolismo , Metais Pesados
2.
J Stomatol Oral Maxillofac Surg ; : 101853, 2024 Mar 28.
Artigo em Inglês | MEDLINE | ID: mdl-38555078

RESUMO

BACKGROUND: Tooth-supported surgical guides have demonstrated superior accuracy compared with bone-supported guides. This study aimed to modify the fabrication of tooth-supported guides for compatibility with tumor resection procedures and investigate their accuracy. METHODS: Patients with tumors who underwent osteotomy with the assistance of modified tooth- or bone-supported surgical guides were included. Virtual surgical planning (VSP) was employed to align three dimensional (3D) models extracted from intraoperative computed tomography (CT) images. The distances and angular deviations between the actual osteotomy plane and preoperative plane were recorded. A comparative analysis of osteotomy discrepancies between tooth-supported and bone-supported guides, as well as among tooth-supported guides based on CT, cone-beam CT (CBCT), or intraoral scanner (IOS) was conducted. The factors influencing the precision of the guides were analyzed. RESULTS: Sixty patients with 81 resection planes were included in this study. In the tooth-supported group, the mean deviations in the osteotomy plane and angle were 1.39 mm and 4.30°, respectively, whereas those of the bone-supported group were 2.16 mm and 4.95°. In the tooth-supported isotype guide groups, the mean deviations of the osteotomy plane were 1.39 mm, 1.47 mm, 1.23 mm across CT, CBCT, and IOS, respectively. The accuracy of the modified tooth-supported guides remained consistent regardless of number and position of the teeth supporting the guide and location of the osteotomy lines. CONCLUSIONS: The findings indicate that the modified tooth-supported surgical guides demonstrated high accuracy in the maxillofacial region, contributing to a reduction in the amount of surgically detached soft tissue.

3.
Water Res ; 253: 121238, 2024 Apr 01.
Artigo em Inglês | MEDLINE | ID: mdl-38350191

RESUMO

Graph theory (GT) and complex network theory play an increasingly important role in the design, operation, and management of water distribution networks (WDNs) and these tasks were originally often heavily dependent on hydraulic models. Facing the general reality of the lack of high-precision hydraulic models in water utilities, GT has become a promising surrogate or assistive technology. However, there is a lack of a systematic review of how and where the GT techniques are applied to the field of WDNs, along with an examination of potential directions that GT can contribute to addressing WDNs' challenges. This paper presents such a review and first summarizes the graph construction methods and topological properties of WDNs, which are mathematical foundations for the application of GT in WDNs. Then, main application areas, including state estimation, performance evaluation, partitioning, optimal design, optimal sensor placement, critical components identification, and interdependent networks analysis, are identified and reviewed. GT techniques can provide acceptable results and valuable insights while having a low computational burden compared with hydraulic models. Combining GT with hydraulic model significantly enhances the performance of analysis methods. Four research challenges, namely reasonable abstraction, data availability, tailored topological indicators, and integration with Graph Neural Networks (GNNs), have been identified as key areas for advancing the application and implementation of GT in WDNs. This paper would have a positive impact on promoting the use of GT for optimal design and sustainable management of WDNs.


Assuntos
Redes Neurais de Computação , Água , Abastecimento de Água
4.
J Sci Food Agric ; 104(7): 4331-4341, 2024 May.
Artigo em Inglês | MEDLINE | ID: mdl-38299439

RESUMO

BACKGROUND: Human milk fat analog emulsion (HMFAE) is an emulsion that mimics the composition and structure of human milk (HM) fat globules. The application of HMFAE in infant formula requires a series of milk powder processing steps, such as pasteurization and spray drying. However, the effect of milk powder processing on fat digestion of HMFAE is still unclear. In this study, the influence of pasteurization and spray drying on the lipolysis behavior of HMFAE was studied and compared with HM using a simulated infant in vitro digestion model. RESULTS: Pasteurization and spray drying increased the flocculation and aggregation of lipid droplets in HMFAE during digestion. Spray drying destroyed the lipid droplet structure of HMFAE, and partial milk fat globule membrane-covered lipid droplets turned into protein-covered lipid droplets, which aggravated lipid-protein aggregation during gastric digestion and hindered fat digestion in the small intestine. The final lipolysis degree was in the order HM (64.55%) > HMFAE (63.41%) > pasteurized HMFAE (61.75%) > spray-dried HMFAE (60.57%). After complete gastrointestinal digestion, there were no significant differences in free fatty acid and sn-2 monoacylglycerol profile among the HMFAE, pasteurized HMFAE, and spray-dried HMFAE. CONCLUSION: Milk powder processing can reduce lipolysis by altering the lipid droplet structure of HMFAE and the degree of lipid droplet aggregation during digestion. © 2024 Society of Chemical Industry.


Assuntos
Leite Humano , Pasteurização , Lactente , Humanos , Leite Humano/química , Emulsões/análise , Secagem por Atomização , Pós/análise , Digestão
5.
Annu Rev Biophys ; 2024 Feb 12.
Artigo em Inglês | MEDLINE | ID: mdl-38346246

RESUMO

Chromatin organization plays a critical role in cellular function by regulating access to genetic information. However, understanding chromatin folding is challenging due to its complex, multiscale nature. Significant progress has been made in studying in vitro systems, uncovering the structure of individual nucleosomes and their arrays, and elucidating the role of physicochemical forces in stabilizing these structures. Additionally, remarkable advancements have been achieved in characterizing chromatin organization in vivo, particularly at the whole-chromosome level, revealing important features such as chromatin loops, topologically associating domains, and nuclear compartments. However, bridging the gap between in vitro and in vivo studies remains challenging. The resemblance between in vitro and in vivo chromatin conformations and the relevance of internucleosomal interactions for chromatin folding in vivo are subjects of debate. This article reviews experimental and computational studies conducted at various length scales, highlighting the significance of intrinsic interactions between nucleosomes and their roles in chromatin folding in vivo. Expected final online publication date for the Annual Review of Biophysics, Volume 53 is May 2024. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

6.
Radiother Oncol ; 190: 110022, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-38043903

RESUMO

BACKGROUND AND PURPOSE: Salivary gland cancers (SGCs) are hard to treat when inoperable, and sole brachytherapy appears to be a promising therapeutic strategy. This study aimed to evaluate the effectiveness, safety, and capability of pain palliation using sole brachytherapy for inoperable, recurrent, and irradiated SGCs. MATERIALS AND METHODS: Patients with inoperable SGCs treated using sole brachytherapy at Peking University School and Hospital of Stomatology were retrospectively included. Patients were divided into primary and recurrent groups and irradiated and non-irradiated groups. Local control (LC), overall survival (OS), radiation-relevant toxicities, and Visual Analogue Scale (VAS) score for pain, were recorded and evaluated. RESULTS: A total of 176 patients from 2006 to 2020 were included. The 5-year LC rate was 48.6 %; for the primary, recurrent, non-irradiated and irradiated groups, the rates were 72.6 %, 39.5 %, 56.8 %, and 34.5 %, respectively. The 5-year OS rates was 52.6 %; for the primary, recurrent, non-irradiated, and irradiated groups, the rates were 62.9 %, 48.6 %, 58.9 %, and 42.3 %, respectively. The mean ± standard deviation of posttreatment VAS score of pain was 2.154 ± 2.989, which was significantly decreased from the score of 6.923 ± 2.280 prior to brachytherapy. Skin hyperpigmentation, mucositis, and dysphagia were the most frequently reported adverse events. CONCLUSIONS: Brachytherapy as a sole modality, was retrospectively proven effective and safe in the management of inoperable SGCs and was beneficial in multiple irradiation and pain control.


Assuntos
Braquiterapia , Neoplasias das Glândulas Salivares , Humanos , Braquiterapia/efeitos adversos , Estudos Retrospectivos , Neoplasias das Glândulas Salivares/radioterapia , Dosagem Radioterapêutica , Dor/etiologia , Recidiva Local de Neoplasia
7.
Environ Sci Technol ; 57(48): 19860-19870, 2023 Dec 05.
Artigo em Inglês | MEDLINE | ID: mdl-37976424

RESUMO

Electricity consumption and sludge yield (SY) are important indirect greenhouse gas (GHG) emission sources in wastewater treatment plants (WWTPs). Predicting these byproducts is crucial for tailoring technology-related policy decisions. However, it challenges balancing mass balance models and mechanistic models that respectively have limited intervariable nexus representation and excessive requirements on operational parameters. Herein, we propose integrating two machine learning models, namely, gradient boosting tree (GBT) and deep learning (DL), to precisely pointwise model electricity consumption intensity (ECI) and SY for WWTPs in China. Results indicate that GBT and DL are capable of mining massive data to compensate for the lack of available parameters, providing a comprehensive modeling focusing on operation conditions and designed parameters, respectively. The proposed model reveals that lower ECI and SY were associated with higher treated wastewater volumes, more lenient effluent standards, and newer equipment. Moreover, ECI and SY showed different patterns when influent biochemical oxygen demand is above or below 100 mg/L in the anaerobic-anoxic-oxic process. Therefore, managing ECI and SY requires quantifying the coupling relationships between biochemical reactions instead of isolating each variable. Furthermore, the proposed models demonstrate potential economic-related inequalities resulting from synergizing water pollution and GHG emissions management.


Assuntos
Gases de Efeito Estufa , Purificação da Água , Eliminação de Resíduos Líquidos , Águas Residuárias , Esgotos , Purificação da Água/métodos , Efeito Estufa
8.
Food Res Int ; 174(Pt 1): 113574, 2023 12.
Artigo em Inglês | MEDLINE | ID: mdl-37986523

RESUMO

Differences in the composition and structure of lipid droplets in infant formula (IF) and human milk (HM) can affect the fat digestion of infants, leading to high risk of metabolic diseases during later stages of growth. Recently, interest in simulating HM fat (HMF) has gradually increased due to its beneficial functions for infants. Much research focuses on the simulation of fatty acids and triacylglycerols. Enzymatic combined with new technologies such as carbodiimide coupling immobilization enzymes, solvent-free synthesis, and microbial fermentation can improve the yield of simulated HMF. Furthermore, fat modification in next-generation IF requires attention to the impact on the structure and function of milk fat globules (MFG). This review also summarizes the latest reports on MFG structure simulation, mainly related to the addition method and sequence of membrane components, and other milk processing steps. Although some of the simulated HMF technologies and products have been applied to currently commercially available IF, the cost is still high. Furthermore, understanding the fat decomposition of simulated HMF during digestion and assessing its nutritional effects on infants later in life is also a huge challenge. New process development and more clinical studies are needed to construct and evaluate simulated HMF in the future.


Assuntos
Fórmulas Infantis , Gotículas Lipídicas , Humanos , Lactente , Gotículas Lipídicas/metabolismo , Fórmulas Infantis/química , Glicolipídeos/química , Leite Humano/química , Digestão
9.
Front Nutr ; 10: 1273374, 2023.
Artigo em Inglês | MEDLINE | ID: mdl-37810922

RESUMO

In order to achieve rapid detection of galactooligosaccharides (GOS), fructooligosaccharides (FOS), calcium (Ca), and vitamin C (Vc), four micronutrient components in infant formula milk powder, this study employed four methods, namely Standard Normal Variate (SNV), Multiplicative Scatter Correction (MSC), Normalization (Nor), and Savitzky-Golay Smoothing (SG), to preprocess the acquired original spectra of the milk powder. Then, the Competitive Adaptive Reweighted Sampling (CARS) algorithm and Random Frog (RF) algorithm were used to extract representative characteristic wavelengths. Furthermore, Partial Least Squares Regression (PLSR) and Support Vector Regression (SVR) models were established to predict the contents of GOS, FOS, Ca, and Vc in infant formula milk powder. The results indicated that after SNV preprocessing, the original spectra of GOS and FOS could effectively extract feature wavelengths using the CARS algorithm, leading to favorable predictive results through the CARS-SVR model. Similarly, after MSC preprocessing, the original spectra of Ca and Vc could efficiently extract feature wavelengths using the CARS algorithm, resulting in optimal predictive outcomes via the CARS-SVR model. This study provides insights for the realization of online nutritional component detection and optimization control in the production process of infant formula.

10.
Water Res ; 247: 120759, 2023 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-37897999

RESUMO

Biofilms in drinking water distribution systems (DWDS) host diverse microorganisms. However, the functional attributes of DWDS biofilms and their associations with seasonality remain unclear. This study aims to characterize variations in the microbial metabolic traits of DWDS biofilms collected during different seasons, using a pilot-scale DWDS in dark under plug-flow conditions during one-year operation period. Network analysis was used to predict the functional gene hosts. The overall functional attributes determined by shotgun metagenomics exhibited significant differences among seasons. Genes associated with aromatic metabolism, fatty acid biosynthesis and degradation, and capsular extracellular polymeric substance (EPS) were significantly upregulated in summer owing to the higher temperatures and chlorine in the influent of the DWDS. Moreover, the pathways associated with nitrogen, sulfur, glycolysis, and tricarboxylic acid (TCA) cycling, as well as carbon fixation were reconstructed and displayed according to the sampling season. Nitrogen reduction pathways [dissimilatory nitrate reduction to ammonium (DNRA) 73 %, assimilatory nitrate reduction to ammonium (ANRA) 21 %] were identified in DWDS biofilms, but nitrogen oxidation pathways were not. Sulfur cycling were involved in diverse pathways and genes. Glycolysis and TCA cycling offered electron donors and energy sources for nitrogen and sulfur reduction in biofilms. Carbon fixation was observed in DWDS biofilms, with the predominant pathway for fixing carbon dioxide being the reductive citrate cycle (38 %). Constructed functional gene networks composed of carbon, nitrogen, and sulfur cycling-related genes demonstrated synergistic effects (Positive proportion: 63.52-71.09 %). In addition, from spring to autumn, the network complexity decreased and network modularity increased. The assembly mechanism of carbon, nitrogen and sulfur cycling-related genes was driven by stochastic processes for all samples. These results highlight the diverse functional genes in DWDS biofilms, their synergetic interrelationships, and the seasonality effect on functional attributes.


Assuntos
Compostos de Amônio , Água Potável , Estações do Ano , Nitratos , Matriz Extracelular de Substâncias Poliméricas/metabolismo , Biofilmes , Enxofre , Nitrogênio/metabolismo
11.
J Gastroenterol Hepatol ; 38(12): 2185-2194, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37731216

RESUMO

BACKGROUND: In recent years, the incidence of alcoholic liver disease (ALD) has gradually increased, the development of ALD is attached great attentions. Nostoc commune Vauch. polysaccharide (NCVP) is beneficial to maintain the gut health, but the protective effect of NCVP on the liver has not been reported yet. PURPOSE: To study the protective effect and the underlying mechanisms of NCVP on ALD, a mouse model of acute ALD was established. STUDY DESIGN AND METHODS: We built an acute ALD mouse model and explored the protective effect of NCVP through the detection of cytokines, histological examination, determination of short chain fatty acids, and 16S rRNA analysis of gut microbiota. RESULTS: NCVP had hepatoprotective effects on acute alcohol-induced mice by improving antioxidant capacity, reducing oxidative stress and the serum cytokine levels (IL-1ß, IL-6, and TNF-α). Simultaneously, histopathological changes in liver indicated that NCVP could inhibit local hepatocyte necrosis, cytoplasmic vacuolation and inflammatory cell infiltration induced by alcohol. NCVP also increased the level of total short-chain fatty acids of acute ALD mice. In addition, NCVP could significantly decrease the Firmicutes/Bacteroidetes ratio and the abundance of Patescibacteria, Helicobacter, and Actinomycetes and increase the abundance of Lachospiraceae, Prevotellaceae-UCG-003, Lactobacillaceae, and Desulfovibrio. CONCLUSION: Our study proved that NCVP had in vivo hepatoprotective effect on acute ALD mice and provided scientific evidences that NCVP might be a promising drug candidate for the prevention and treatment of ALD.


Assuntos
Microbioma Gastrointestinal , Hepatopatias Alcoólicas , Nostoc commune , Animais , Camundongos , RNA Ribossômico 16S , Hepatopatias Alcoólicas/prevenção & controle , Polissacarídeos/farmacologia , Fígado/patologia , Etanol/efeitos adversos , Citocinas , Camundongos Endogâmicos C57BL
12.
PLoS Comput Biol ; 19(9): e1011442, 2023 09.
Artigo em Inglês | MEDLINE | ID: mdl-37695778

RESUMO

Biomolecular condensates are important structures in various cellular processes but are challenging to study using traditional experimental techniques. In silico simulations with residue-level coarse-grained models strike a balance between computational efficiency and chemical accuracy. They could offer valuable insights by connecting the emergent properties of these complex systems with molecular sequences. However, existing coarse-grained models often lack easy-to-follow tutorials and are implemented in software that is not optimal for condensate simulations. To address these issues, we introduce OpenABC, a software package that greatly simplifies the setup and execution of coarse-grained condensate simulations with multiple force fields using Python scripting. OpenABC seamlessly integrates with the OpenMM molecular dynamics engine, enabling efficient simulations with performance on a single GPU that rivals the speed achieved by hundreds of CPUs. We also provide tools that convert coarse-grained configurations to all-atom structures for atomistic simulations. We anticipate that OpenABC will significantly facilitate the adoption of in silico simulations by a broader community to investigate the structural and dynamical properties of condensates.


Assuntos
Condensados Biomoleculares , Simulação por Computador , Projetos de Pesquisa , Software
13.
J Colloid Interface Sci ; 651: 27-35, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37536257

RESUMO

The development of highly active and durable nonprecious metal-based bifunctional electrocatalysts for oxygen reduction/evolution reaction (ORR/OER) is important for rechargeable zinc-air batteries. Herein, a three-dimensional conductive niobium-doped TiO-TiO2 heterostructure supported ZIF-67-derived Co-NC bifunctional catalyst was fabricated. In the Co-NC@Nb-TiOx catalyst, the Nb doping promoted the formation of TiO-TiO2 heterojunction support, enhanced its conductivity and stability and provided strong electron metal-support interaction between Co-NC and Nb-TiOx. Also, the supported Co-NC nanoparticles provided abundant active sites with excellent ORR/OER activity. Experimental analysis reveals that the high OER activity of Co-NC@Nb-TiOx can be attributed to the in-situ generated CoOOH species. It exhibits excellent ORR activity, as shown by its onset potential (0.95 V vs. RHE) and half-wave potential (0.86 V vs. RHE). Its OER overpotential at 10 mA cm-2 is 480 mV. The zinc-air battery realizes outstanding cycling stability over 225 h cycles tested at 10 mA cm-2. This work demonstrates the importance of designing highly stable metal oxide-supported catalysts in electrochemical energy conversion devices.

14.
Water Res ; 241: 120148, 2023 Aug 01.
Artigo em Inglês | MEDLINE | ID: mdl-37270952

RESUMO

Accurate resilience evaluation for water distribution systems generally requires all nodes' hydraulic data which are usually obtained from a well-calibrated hydraulic model. However, in reality, few utilities maintain a workable hydraulic model, making the resilience evaluation far more from practicability. Under this condition, whether resilience evaluation can be realized based on a small amount of monitoring nodes is still a research gap. Therefore, this paper investigates the possibility of accurate resilience evaluation using partial nodes by answering two problems: (1) whether the importance of nodes differs in resilience evaluation; (2) what proportion of nodes are indispensable in resilience evaluation. Accordingly, the Gini index of nodes' importance and the error distribution of partial node resilience evaluation are computed and analyzed. A database including 192 networks is used. Results show that the importance of nodes in the resilience evaluation varies. The Gini index of nodes' importance is 0.604 ± 0.106. The proportion of nodes that meet the accuracy requirement of resilience evaluation is 6.5% ± 2%. Further analysis shows that the importance of nodes is determined by the transmission efficiency between water sources and consumption nodes, and the degree of a node's influence on other nodes. The optimal proportion of required nodes is controlled by a network's centralization, centrality, and efficiency. These results show that accurate resilience evaluation using partial nodes' hydraulic data is feasible and provide some basis for the resilience evaluation-orientated selection of monitoring nodes.


Assuntos
Água , Bases de Dados Factuais
15.
BMC Plant Biol ; 23(1): 313, 2023 Jun 13.
Artigo em Inglês | MEDLINE | ID: mdl-37308832

RESUMO

BACKGROUND: Environmental factors difference is the key factor for the difference in the production, transformation and accumulation of effective components in plants. UPLC-MS/MS and multivariate statistical methods were applied to describe the region difference of amides compounds in Chinese prickly ash peels from different regions and their correlation with climatic factors and soil factors. RESULTS: Amides compounds contents were significantly higher in high altitude areas, with obvious altitude change trend. Two ecotypes were classified based on the amides compounds contents, one was the high altitude-cool type from Qinghai, Gansu, Sichuan and western Shaanxi province, and the other one was low altitude-warm type from eastern Shaanxi, Shanxi, Henan, Hebei and Shandong province. Amides compounds content were negatively correlated with annual mean temperature, max temperature of warmest month, mean temperature of wettest quarter and mean temperature of warmest quarter (P < 0.01). Except for hydroxy-γ-sanshool and ZP-amide A, the residual amides contents were significantly positively correlated with organic carbon, available nitrogen, phosphorus and potassium in soil and negatively correlated with soil bulk density. Low temperature, low precipitation and high organic carbon in soil were conducive to amides accumulation. CONCLUSIONS: This study aided in site specific exploration of high amides contents yielding samples, enriched the environment factors effects on amides compounds, and provided scientific foundation for the improvement of Chinese prickly ash peels quality and the location of high-quality production areas.


Assuntos
Aralia , Zanthoxylum , Amidas , Carbono , Cromatografia Líquida , Solo , Espectrometria de Massas em Tandem
16.
bioRxiv ; 2023 Apr 21.
Artigo em Inglês | MEDLINE | ID: mdl-37131742

RESUMO

Biomolecular condensates are important structures in various cellular processes but are challenging to study using traditional experimental techniques. In silico simulations with residue-level coarse-grained models strike a balance between computational efficiency and chemical accuracy. They could offer valuable insights by connecting the emergent properties of these complex systems with molecular sequences. However, existing coarse-grained models often lack easy-to-follow tutorials and are implemented in software that is not optimal for condensate simulations. To address these issues, we introduce OpenABC, a software package that greatly simplifies the setup and execution of coarse-grained condensate simulations with multiple force fields using Python scripting. OpenABC seamlessly integrates with the OpenMM molecular dynamics engine, enabling efficient simulations with performances on a single GPU that rival the speed achieved by hundreds of CPUs. We also provide tools that convert coarse-grained configurations to all-atom structures for atomistic simulations. We anticipate that Open-ABC will significantly facilitate the adoption of in silico simulations by a broader community to investigate the structural and dynamical properties of condensates. Open-ABC is available at https://github.com/ZhangGroup-MITChemistry/OpenABC.

17.
Food Res Int ; 168: 112769, 2023 06.
Artigo em Inglês | MEDLINE | ID: mdl-37120219

RESUMO

The lack of milk fat globule membrane phospholipids (MPL) at the interface of infant formula fat globules has an impact on the stability of fat globules, compared to human milk. Therefore, infant formula powders with different MPL contents (0%, 10%, 20%, 40%, 80%, w/w of MPL/whey protein mixture) were prepared, and the effect of interfacial compositions on the stability of globules was investigated. With increasing MPL amount, the particle size distribution had two peaks and returned to a uniform state when 80% MPL was added. At this composition, the MPL at the oil-water interface formed a continuous thin layer. Moreover, the addition of MPL improved the electronegativity and the emulsion stability. In terms of the rheological properties, increasing the concentration of MPL improved the elastic properties of the emulsion and the physical stability of the fat globules, while reducing the aggregation and agglomeration between fat globules. However, the potential for oxidation increased. Based on these results, the interfacial properties and stability on infant formula fat globules was significantly influenced by the level of MPL, which should be considered in the design of infant milk powders.


Assuntos
Fórmulas Infantis , Fosfolipídeos , Lactente , Humanos , Emulsões/química , Fórmulas Infantis/química , Pós , Tamanho da Partícula , Receptores de Trombopoetina
18.
J Sci Food Agric ; 103(9): 4668-4675, 2023 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-36997692

RESUMO

BACKGROUND: This study investigated whether milk fat globule membrane as an emulsifier could make fat easier for infants to digest. An emulsion was formed using the membrane material, where anhydrous milk fat was used as the core material, milk fat globule membrane polar lipid (MPL) as the emulsifier, and soybean phospholipid (PL) and milk protein concentrate (MPC) incorporated as control emulsifiers. Structural characterization, glyceride composition, and fatty acid release from emulsions by in vitro digestion were investigated. RESULTS: The average particle size at the end of intestinal digestion was in the order MPL < PL < MPC, with diameters of 3.41 ± 0.51 µm, 3.53 ± 0.47 µm, and 10.46 ± 2.33 µm respectively. Meanwhile, laser scanning confocal microscopy results also illustrated that MPL could reduce the degree of aggregation during digestion. The lipolysis degree of MPL emulsion was higher than that of PL and MPC emulsions. MPL not only released higher levels of long-chain fatty acids, such as C18:1, C18:2, C18:3, which are of great significance for infant growth and development, but also released increased levels of C20:4 (arachidonic acid) and C22:6 (docosahexaenoic acid) than PL and MPC emulsions did. CONCLUSION: Fat droplets enveloped by milk fat globule MPLs were easier to digest and are therefore more suitable for infant formula. © 2023 Society of Chemical Industry.


Assuntos
Digestão , Lipólise , Lactente , Humanos , Emulsões/química , Ácidos Graxos , Intestinos , Emulsificantes
19.
Ann Med ; 55(1): 1111-1122, 2023 12.
Artigo em Inglês | MEDLINE | ID: mdl-36947060

RESUMO

AIM: Low-grade glioma (LGG), which is the second most frequent adult brain malignancy, severely threatens patients' health and has a high recurrence rate. Histone H3/H4 chaperone anti-silencing function 1 B (ASF1B) has a tight association with the initiation and development of tumours. The expression and regulation mechanism of ASF1B in LGG were discussed. METHODS: ASF1B expression in LGG patients as well as the association of ASF1B with overall survival and disease-free survival of LGG patients were predicted by GEPIA database. The independent prognostic value of ASF1B in LGG patients was investigated by TCGA database. RT-qPCR, together with western blot was applied for the assessment of ASF1B in LGG cell lines. After ASF1B expression was inhibited, CCK8 and colony formation assays judged cell proliferation. Flow cytometry analysis and TUNEL assay appraised cell cycle as well as apoptosis. Cell migratory and invasive capacities were measured by wound healing as well as Transwell assays. Western blot tested the expression of proliferation-, cycle-, apoptosis-, and metastasis-associated proteins. STRING and GeneMANIA database predicted the relationship between ASF1B and tousled-like kinase 1 (TLK1). ChIP assay testified the affinity of ASF1B with TLK1. Subsequently, TLK1 was overexpressed and ASF1B expression interfered, and the functional assays were executed. RESULTS: ASF1B was discovered to be increased in LGG tissues and cells and indicates an unfavourable prognosis for LGG patients. ASF1B was not an independent prognostic factor for LGG. ASF1B deficiency obstructed the proliferation, cell cycle as well as metastasis of LGG cells, and induced cell death, which might be realized through the interaction with TLK1. CONCLUSION: The interaction between ASF1B and TLK1 promoted the malignant progression of LGG.Key messagesTLK1 interacts with ASF1B.Interference with ASF1B inhibits the proliferative, invasive and migratory capabilities and induces the cycle arrest, along with the apoptosis of LGG cells.The interaction between ASF1B and TLK1 promotes the malignant progression of LGG.


Assuntos
Neoplasias Encefálicas , Glioma , Adulto , Humanos , Proteínas de Ciclo Celular/metabolismo , Histonas/metabolismo , Proliferação de Células/genética , Glioma/genética , Glioma/patologia , Neoplasias Encefálicas/genética , Proteínas Serina-Treonina Quinases/metabolismo
20.
Polymers (Basel) ; 15(4)2023 Feb 04.
Artigo em Inglês | MEDLINE | ID: mdl-36850074

RESUMO

Composite insulators have gradually become the preferred approach for electrical insulation in power systems, especially in polluted areas. Composite insulators consist of three main components: the shed, rod, and end fitting. Insulators withstand mechanical stresses via rods that are composed of glass-fiber-reinforced epoxy (GFRE). However, regardless of the high tensile strength of GFRE rods, in real-life operation, abnormal fractures have frequently been reported all over the world, which substantially increase the risk of major accidents in power systems. Fractural accidents mainly consist of brittle and decay-like fractures, which exhibit rather different morphologies at the cross sections. Brittle fracture has been effectively eliminated, while the mechanism of decay-like fracture has still not been clearly revealed. In this study, surface discharge tests were applied to investigate the discharge influence on the degradation of GFRE. The test successfully simulated the composition variation of the rods in real-life composite insulators with decay-like fractures. Moreover, it confirmed that the distinction between the characteristics of brittle fracture and decay-like fracture stems from epoxy degradation due to hydrolysis and carbonization. In addition, the respective influences of the resin type, glass fiber type, and acid liquid immersion on the degradation process were probed, and the degradation mechanism proposed in this research was verified. Based on the results, measures for preventing the development of decay-like fractures in real-life operations were determined.

SELEÇÃO DE REFERÊNCIAS
DETALHE DA PESQUISA