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1.
Small ; : e2404770, 2024 Aug 06.
Artigo em Inglês | MEDLINE | ID: mdl-39105335

RESUMO

Fullerene (C60) crystals have attracted considerable attention in the field of optoelectronic devices owing to their excellent performance as n-type semiconductor material. However, a challenge still remains unbeaten as to the continuous crystallization of non-solvated C60 single-crystal films with high coverage and uniform alignment using low-cost solution techniques. Here, a facile bar coating method is used to prepare ribbon-shaped non-solvated C60 crystals with a large area (up to centimeters) and high coverage (>95%) by precisely controlling the crystallization process from specific solvents. Benefiting from the non-solvated crystalline structure, well-distributed thickness, uniform morphological alignment, and crystallographic orientation, organic field-effect transistors fabricated from the C60 single-crystal films exhibit a high average electron mobility of 2.28 cm2 V-1s-1, along with the coefficient of variance (CV) as small as 13.6%. This efficient manufacturing method will lay a strong foundation for C60 single-crystal films to fit into the future high-performance integrated optoelectronic application.

2.
Angew Chem Int Ed Engl ; : e202414118, 2024 Aug 19.
Artigo em Inglês | MEDLINE | ID: mdl-39160140

RESUMO

Trap-assisted non-radiative recombination losses and moisture-induced degradation significantly impede the development of highly efficient and stable inverted (p-i-n) perovskite solar cells (PSCs), which require high-quality perovskite bulk. In this research, we mitigate these challenges by integrating thermally stable perovskite layers with Lewis base covalent organic frameworks (COFs). The ordered pore structure and surface binding groups of COFs facilitate cyclic, multi-site chelation with undercoordinated lead ions, enhancing the perovskite quality across both its bulk and grain boundaries. This process not only reduces defects but also promotes improved energy alignment through n-type doping at the surface. The inclusion of COF dopants in p-i-n devices achieves power conversion efficiencies (PCEs) of 25.64% (certified 24.94%) for a 0.0748-cm2 device and 23.49% for a 1-cm2 device. Remarkably, these devices retain 81% of their initial PCE after 978 hours of accelerated aging at 85˚C, demonstrating remarkable durability. Additionally, COF-doped devices demonstrate excellent stability under illumination and in moist conditions, even without encapsulation.

3.
Acc Chem Res ; 54(24): 4498-4507, 2021 Dec 21.
Artigo em Inglês | MEDLINE | ID: mdl-34866378

RESUMO

ConspectusSingle crystals of organic semiconductors (OSCs) are believed to have both high mobility and intrinsic flexibility, making them promising candidates for flexible electronic/optoelectronic applications and being consistently pursued by researchers. The van der Waals force in OSC enables low-temperature solution processing of single crystals, but the relatively weak binding energy brings challenges in forming large, uniform, and defect-free single crystals. To promote the study on OSC single crystals, a generalized method that grows high-quality crystals in an easy-to-handle, time/resource-saving, and repeatable manner is apparently necessary. In 2012, Li et al. developed a droplet-pinned crystallization (DPC) method that uses a rather simple strategy to create a steadily receding contact line for the growth of OSC single crystals. Instead of setting up expensive equipment, controlling strict deposition parameters, or waiting for days or weeks for countable crystal seeds, the DPC method offers a time- and cost-effective way to obtain OSC single crystals for further study of the tendency of crystallization, single-crystal mobility, and molecular packing information. The DPC method is primarily a powerful tool for studying the charge-transport mechanisms in OSC single crystals. In pioneering work, high-mobility single crystals of both p-type 6,13-bis(triisopropylsilylethynyl) pentacene (TIPS-PEN) and n-type C60 materials were obtained. Driven by the demands from practical applications, we then focused on the general lagging of electron mobility in OSC materials. The ambipolar property of TIPS-PEN was studied, and a strong correlation between electron mobility and polar species (polar solvent residuals and surface hydroxyl groups) was observed. The latter further guided the harvest of electron mobility in a series of OSC materials. Undoubtfully, the facile DPC method accelerated these studies by providing a time-efficient, reliable, and repeatable testing platform. Additionally, flexibility on OSC materials and solvents, where not only one-component but also binary systems were allowed, is another critical integrity of the DPC method. The m-xylene/carbon tetrachloride binary solvent was proven to be efficient for growing ribbon-like C60 single crystals rather than needle-like crystals from typical one-component solvents. Afterward, a variety of OSC materials (including p-type, n-type, and ambipolar ones) and a series of solvents (including aromatic, aliphatic, and polar ones) were studied. The crystallization of OSC single crystals was primarily found at either the top liquid-air interface or the bottom solid-liquid interface. The interactions between OSC molecules and substrate surfaces were deduced as the qualitative determining factor. By utilizing the top interface crystallization, the two-step sequential deposition of single-crystalline OSC heterojunctions was enabled. Moreover, by selecting appropriate pairs of OSC materials that crystallize at separate interfaces, the facile one-step formation of single-crystalline OSC heterojunctions was achieved. The OSC single crystals and heterojunctions (including horizontal, vertical, and bulk heterojunctions) thereof exhibit promising potentials in circuits, photovoltaics, and photodiodes and would probably provide new insights for the future development of organic electronics.

4.
J Comput Aided Mol Des ; 36(2): 141-155, 2022 02.
Artigo em Inglês | MEDLINE | ID: mdl-35050436

RESUMO

Jasmonates induce the protein-protein interaction between the F-box protein CORONATINE INSENSITIVE 1 (COI1) and jasmonate ZIM-domain proteins (JAZs) in the presence of inositol phosphate, which made the degradation of JAZs and the release of the JAZ-repressed transcription factors. They are involved in the regulation of a wide range of physiology process, including plant growth, development and stress response. Coronatine-O-methyloxime (COR-MO) prevents the binding of COI1-JAZ, acting as an antagonist for jasmonate signaling pathway, while the understanding on the molecular basis of its action as an antagonist is still lacking at atomic level. In this study, we explored the interaction mechanism of jasmonate antagonists through molecular docking, molecular dynamics (MD) simulation, residue interaction network analysis and binding free energy calculation. Compared with the agonists, the conformation of JAZ1 is different in response to the binding with antagonist. Antagonists lost hydrogen bond interaction with Ala204 and Arg206 in JAZ1, and Arg496 in COI1, which results that the sidechain of Arg206 in JAZ1 rotates and unable to penetrate into COI1, so that it lost interaction with 1,5-InsP8. It is indicated that the agonist is more closely associated with 1,5-InsP8 than the antagonist based on the residue interaction network analysis. The binding free energy of JA-Ile-MO/COR-MO with JAZ1 is higher than that of JA-Ile/COR. It is unfavorable for the binding of JAZ1 with COI1 in the presence of antagonists. This study provides a basis for the understanding of the interaction mechanism of jasmonate agonists/antagonists, which will contribute to the discovery of novel jasmonate agonists/antagonists.


Assuntos
Simulação de Dinâmica Molecular , Oxilipinas , Ciclopentanos , Simulação de Acoplamento Molecular , Oxilipinas/metabolismo , Fatores de Transcrição
5.
J Phys Chem A ; 124(21): 4185-4192, 2020 May 28.
Artigo em Inglês | MEDLINE | ID: mdl-32353232

RESUMO

The singlet fission (SF) process converts one high-energy singlet exciton to two low-energy triplet excitons after absorbing one photon. Organic photovoltaic devices based on the SF process have shown great potential in solar energy conversion to exceed Shockley-Queisser limit. The key to SF photovoltaic devices requires efficient electron transfer (ET) from triplet exciton after SF, which is yet to be thoroughly investigated. Here, we performed thorough photophysical studies in 6,13-Bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene)/C60 heterostructures using TIPS-pentacene microsize single crystal as a well-defined model system. We show the SF process in TIPS-pentacene single crystal occurs by a two-step process, with triplet pair intermediates forming in 75 fs and then dissociating to non-interacting triplets in 1.6 ps. The SF process in single crystal is comparable to that in polycrystalline film. Importantly, we observe a considerable fraction of singlet excitons is quenched by ultrafast (<75 fs) interfacial ET prior to fission and no ET from triplet excitons in 1.5 ns time window. We confirm that the absence of ET is not limited by exciton diffusion but due to very slow (≫1.5 ns) interfacial ET from triplet exciton. The observations contradict expected singlet and triplet ET behaviors based on a simple two-state Marcus ET model and suggest long-range interfacial ET from delocalized photoexcitation. The ultrafast ET from singlet exciton before SF and slow ET from triplet exciton call for reconsideration and careful design of efficient SF photovoltaic devices.

6.
J Am Chem Soc ; 141(25): 10007-10015, 2019 Jun 26.
Artigo em Inglês | MEDLINE | ID: mdl-31244137

RESUMO

Organic heterojunctions are widely used in organic electronics and they are composed of semiconductors interfaced together. Good ordering in the molecular packing inside the heterojunctions is highly desired but it is still challenging to interface organic single crystals to form single-crystalline heterojunctions. Here, we describe how organic heterojunctions are formed by interfacing two single crystals from a droplet of a mixed solution containing two semiconductors. Based on crystallization of six organic semiconductors from a droplet on a substrate, two distinct crystallization mechanisms have been recognized in the sense that crystals form at either the top interface between the air and solution or the bottom interface between the substrate and solution. The preference for one interface rather than the other depends on the semiconductor-substrate pair and, for a given semiconductor, it can be switched by changing the substrate, suggesting that the preference is associated with the semiconductor-substrate molecular interaction. Furthermore, simultaneous crystallization of two semiconductors at two different interfaces to reduce their mutual disturbance results in the formation of bilayer single crystals interfaced together for organic heterojunctions. These single-crystalline heterojunctions exhibit ambipolar charge transport in field-effect transistors, with the highest electron mobility of 1.90 cm2 V-1 s-1 and the highest hole mobility of 1.02 cm2 V-1 s-1. Hence, by elucidating the interfacial crystallization events, this work should greatly harvest the solution-grown organic single-crystalline heterojunctions.

7.
Chemistry ; 25(4): 945-948, 2019 Jan 18.
Artigo em Inglês | MEDLINE | ID: mdl-30512212

RESUMO

Modulating the structure and property of hole-transporting organic semiconductors is of paramount importance for high-efficiency and stable perovskite solar cells (PSCs). This work reports a low-cost peri-xanthenoxanthene based small-molecule P1, which is prepared at a total yield of 82 % using a three-step synthetic route from the low-cost starting material 2-naphthol. P1 molecules stack in one-dimensional columnar arrangement characteristic of strong intermolecular π-π interactions, contributing to the formation of a solution-processed, semicrystalline thin-film exhibiting one order of magnitude higher hole mobility than the amorphous one based on the state-of-the art hole-transporter, 2,2-7,7-tetrakis(N,N'-di-paramethoxy-phenylamine 9,9'-spirobifluorene (spiro-OMeTAD). PSCs employing P1 as the hole-transporting layer attain a high efficiency of 19.8 % at the standard AM 1.5 G conditions, and good long-term stability under continuous full sunlight exposure at 40 °C.

8.
Med Sci Monit ; 25: 9159-9166, 2019 Dec 02.
Artigo em Inglês | MEDLINE | ID: mdl-31787743

RESUMO

BACKGROUND Vitamin D3 (VD3) is a commonly used supplement in clinical practice. Cytochrome P450 3A11 (CYP3A11) is the most important monomeric enzyme involved in metabolism of drugs. This study aimed to investigate effects of vitamin D3 (VD3) on CYP3A11 activity. MATERIAL AND METHODS Forty male Sprague-Dawley (SD) rats were randomly divided a Control group (peanut oil 0.1 ml/kg/d), a Low-VD3 group (100 IU/kg/d), a Medium-VD3 group (400 IU/kg/d), and a High-VD3 (1600 IU/kg/d) group. Blood samples were collected from the jugular vein after midazolam (MDZ) administration. CYP3A11 expressions in liver and colon were detected by Western blotting and immunohistochemistry (IHC) assay. The concentration of serum 25(OH)D3 and serum 1,25(OH)2D3 were evaluated using ELISA. Effects of different dosages of vitamin D3 on metabolism of MDZ were evaluated using high-performance liquid chromatography (HPLC). RESULTS Vitamin D3 significantly enhanced serum 25(OH)D3 and 1,25(OH)2D3 levels in rats compared to Control rats (p<0.05). Expressions of hepatic CYP3A11 were more than 10-fold higher in rats treated with vitamin D3 compared to Control rats (p<0.05). Expressions of colon CYP3A11 were 5-fold higher than in Control rats (p<0.05). CYP3A11 expressions in vitamin D3-treated groups were significantly higher compared to the Control group (p<0.05). MDZ levels were significantly higher in Vitamin D3-treated rats compared to that in Control rats (p<0.05). Concentrations of serum MDZ at every sampling point were remarkably lower in the vitamin D3-treated rats than in Control rats (p<0.05). CONCLUSIONS Vitamin D3 was transformed into 1,25(OH)2D3 by triggering CYP3A11 and CYP3A11 activity and by hydrolyzing MDZ.


Assuntos
Colecalciferol/metabolismo , Citocromo P-450 CYP3A/metabolismo , 24,25-Di-Hidroxivitamina D 3/metabolismo , Animais , Calcifediol , Calcitriol/farmacologia , China , Cromatografia Líquida de Alta Pressão/métodos , Citocromo P-450 CYP3A/genética , Sistema Enzimático do Citocromo P-450/metabolismo , Masculino , Midazolam/metabolismo , Ratos , Ratos Sprague-Dawley , Vitamina D/sangue , Vitaminas
9.
Comput Biol Med ; 178: 108686, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-38850956

RESUMO

Iron-binding protein (Ibp) has protective effect on pathogen exposed to H2O2 in defense response of plants. Ibp in Botrytis cinerea (BcIbp) is related to its virulence. Bcibp mutation lead to virulence deficiencies in B. cinerea. BcIbp is involved in the Fe3+ homeostasis regulation. Recognition the binding site and binding pattern of ferric iron and iron-binding protein in B. cinerea are vital to understand its function. In this study, molecular dynamics (MD) simulations, gaussian accelerated molecular dynamics (GaMD) simulations, dynamic cross correlation analysis and quantum chemical energy calculation were used to explore binding pattern of ferric iron. MD results showed that the C-terminal region had little effect on the stability of residues in the Fe3+-binding pocket. Energy calculations suggested the most likely coordination pattern for ferric iron in iron-binding protein. These results will help to understand the binding of ferric iron to iron-binding protein and provide new ideas for regulating the virulence of B. cinerea.


Assuntos
Botrytis , Proteínas Fúngicas , Ferro , Simulação de Dinâmica Molecular , Botrytis/metabolismo , Ferro/metabolismo , Proteínas Fúngicas/metabolismo , Proteínas Fúngicas/química , Proteínas Fúngicas/genética , Proteínas de Ligação ao Ferro/metabolismo , Proteínas de Ligação ao Ferro/química , Ligação Proteica , Sítios de Ligação
10.
Cortex ; 173: 150-160, 2024 04.
Artigo em Inglês | MEDLINE | ID: mdl-38402659

RESUMO

Autistic adults struggle to reliably differentiate genuine and posed smiles. Intergroup bias is a promising factor that may modulate smile discrimination performance, which has been shown in neurotypical adults, and which could highlight ways to make social interactions easier. However, it is not clear whether this bias also exists in autistic people. Thus, the current study aimed to investigate this in autism using a minimal group paradigm. Seventy-five autistic and sixty-one non-autistic adults viewed videos of people making genuine or posed smiles and were informed (falsely) that some of the actors were from an in-group and others were from an out-group. The ability to identify smile authenticity of in-group and out-group members and group identification were assessed. Our results revealed that both groups seemed equally susceptible to ingroup favouritism, rating ingroup members as more genuine, but autistic adults also generally rated smiles as less genuine and were less likely to identify with ingroup members. Autistic adults showed reduced sensitivity to the different smile types but the absence of an intergroup bias in smile discrimination in both groups seems to indicate that membership can only modulate social judgements but not social abilities. These findings suggest a reconsideration of past findings that might have misrepresented the social judgements of autistic people through introducing an outgroup disadvantage, but also a need for tailored support for autistic social differences that emphasizes similarity and inclusion between diverse people.


Assuntos
Transtorno Autístico , Adulto , Humanos , Habilidades Sociais , Percepção Social , Sorriso , Processos Grupais
11.
R Soc Open Sci ; 11(7): 231889, 2024 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-39086823

RESUMO

Southgate et al.'s (Southgate 2007 Psychol. Sci. 18, 587-92 (doi:10.1111/j.1467-9280.2007.01944.x)) anticipatory-looking paradigm has presented exciting yet inconclusive evidence surrounding spontaneous mentalizing in autism. The present study aimed to develop this paradigm to address alternative explanations for the lack of predictive eye movements on false-belief tasks by autistic adults. This was achieved through implementing a multi-trial design with matched true-belief conditions, and both high and low inhibitory demand false-belief conditions. We also sought to inspect if any group differences were related to group-specific patterns of attention on key events. Autistic adults were compared with non-autistic adults on this adapted implicit mentalizing task and an established explicit task. The two groups performed equally well in the explicit task; however, autistic adults did not show anticipatory-looking behaviour in the false-belief trials of the implicit task. Critically, both groups showed the same attentional distribution in the implicit task prior to action prediction, indicating that autistic adults process information from social cues in the same way as non-autistic adults, but this information is not then used to update mental representations. Our findings further document that many autistic people struggle to spontaneously mentalize others' beliefs, and this non-verbal paradigm holds promise for use with a wide range of ages and abilities.

12.
Cell Rep ; 43(8): 114588, 2024 Aug 27.
Artigo em Inglês | MEDLINE | ID: mdl-39110594

RESUMO

Plant diseases caused by fungal pathogens pose a great threat to crop production. Conidiation of fungi is critical for disease epidemics and serves as a promising drug target. Here, we show that deacetylation of the FolTFIIS transcription elongation factor is indispensable for Fusarium oxysporum f. sp. lycopersici (Fol) conidiation. Upon microconidiation, Fol decreases K76 acetylation of FolTFIIS by altering the level of controlling enzymes, allowing for its nuclear translocation by FolIws1. Increased nuclear FolTFIIS enhances the transcription of sporulation-related genes and, consequently, enables microconidia production. Deacetylation of FolTFIIS is also critical for the production of macroconidia and chlamydospores, and its homolog has similar functions in Botrytis cinerea. We identify two FolIws1-targeting chemicals that block the conidiation of Fol and have effective activity against a wide range of pathogenic fungi without harm to the hosts. These findings reveal a conserved mechanism of conidiation regulation and provide candidate agrochemicals for disease management.


Assuntos
Proteínas Fúngicas , Fusarium , Esporos Fúngicos , Fusarium/metabolismo , Fusarium/efeitos dos fármacos , Fusarium/genética , Fusarium/patogenicidade , Esporos Fúngicos/metabolismo , Esporos Fúngicos/efeitos dos fármacos , Proteínas Fúngicas/metabolismo , Proteínas Fúngicas/genética , Acetilação , Doenças das Plantas/microbiologia , Núcleo Celular/metabolismo , Regulação Fúngica da Expressão Gênica , Transporte Ativo do Núcleo Celular , Botrytis/genética , Botrytis/metabolismo , Botrytis/efeitos dos fármacos
13.
Nanomaterials (Basel) ; 14(13)2024 Jun 30.
Artigo em Inglês | MEDLINE | ID: mdl-38998737

RESUMO

Co-based catalysts have shown great promise for propane dehydrogenation (PDH) reactions due to their merits of environmental friendliness and low cost. In this study, ordered mesoporous molecular sieve-supported CoOx species (CoOx/Al-SBA-15 catalyst) were prepared by one-step organometallic complexation. The catalysts show worm-like morphology with regular straight-through mesoporous pores and high external specific surface area. These typical features can substantially enhance the dispersion of CoOx species and mass transfer of reactants and products. Compared with the conventional impregnation method, the 10CSOC (10 wt.% Co/Al-SBA-15 prepared by the organometallic complexation method) sample presents a smaller CoOx size and higher Co2+/Co3+ ratio. When applied to PDH reaction, the 10CSOC delivers higher propane conversion and propylene selectivity. Under the optimal conditions (625 °C and 4500 h-1), 10CSOC achieves high propane conversion (43%) and propylene selectivity (83%). This is attributed to the smaller and better dispersion of CoOx nanoparticles, more suitable acid properties, and higher content of Co2+ species. This work paves the way for the rational design of high-performance catalysts for industrially important reactions.

14.
Sci Rep ; 14(1): 4697, 2024 02 26.
Artigo em Inglês | MEDLINE | ID: mdl-38409351

RESUMO

One promising account for autism is implicit mentalizing difficulties. However, this account and even the existence of implicit mentalizing have been challenged because the replication results are mixed. Those unsuccessful replications may be due to the task contexts not being sufficiently evaluative. Therefore, the current study developed a more evaluative paradigm by implementing a prompt question. This was assessed in 60 non-autistic adults and compared with a non-prompt version. Additionally, parents of autistic children are thought to show a genetic liability to autistic traits and cognition and often report mental health problems, but the broader autism phenotype (BAP) is an under-researched area. Thus, we also aimed to compare 33 BAP and 26 non-BAP mothers on mentalizing abilities, autistic traits, compensation and mental health. Our results revealed that more evaluative contexts can facilitate implicit mentalizing in BAP and non-BAP populations, and thus improve task reliability and replicability. Surprisingly, BAP mothers showed better implicit mentalizing but worse mental health than non-BAP mothers, which indicates the heterogeneity in the broader autism phenotype and the need to promote BAP mothers' psychological resilience. The findings underscore the importance of contexts for implicit mentalizing and the need to profile mentalizing and mental health in BAP parents.


Assuntos
Transtorno do Espectro Autista , Transtorno Autístico , Mentalização , Feminino , Criança , Adulto , Humanos , Transtorno Autístico/genética , Saúde Mental , Reprodutibilidade dos Testes , Fenótipo , Transtorno do Espectro Autista/psicologia
15.
Science ; 380(6643): 404-409, 2023 Apr 28.
Artigo em Inglês | MEDLINE | ID: mdl-37104579

RESUMO

Controlling the perovskite morphology and defects at the buried perovskite-substrate interface is challenging for inverted perovskite solar cells. In this work, we report an amphiphilic molecular hole transporter, (2-(4-(bis(4-methoxyphenyl)amino)phenyl)-1-cyanovinyl)phosphonic acid, that features a multifunctional cyanovinyl phosphonic acid group and forms a superwetting underlayer for perovskite deposition, which enables high-quality perovskite films with minimized defects at the buried interface. The resulting perovskite film has a photoluminescence quantum yield of 17% and a Shockley-Read-Hall lifetime of nearly 7 microseconds and achieved a certified power conversion efficiency (PCE) of 25.4% with an open-circuit voltage of 1.21 volts and a fill factor of 84.7%. In addition, 1-square centimeter cells and 10-square centimeter minimodules show PCEs of 23.4 and 22.0%, respectively. Encapsulated modules exhibited high stability under both operational and damp heat test conditions.

16.
J Mol Model ; 29(1): 8, 2022 Dec 13.
Artigo em Inglês | MEDLINE | ID: mdl-36512256

RESUMO

Lysine 2-hydroxyisobutyrylation (Khib) is a newly discovered post-translational modification in recent years, which has been identified in several species and is associated with diverse cellular functions. Botrytis cinerea, as a broad host pathogen, is very destructive and causes serious losses to agricultural economy. Argininosuccinate synthetase (ASS, citrulline-aspartate ligase) is the rate-limiting enzyme in the catalytic arginine synthesis pathway. Arginine deficiency can affect the growth of Botrytis cinerea. The Khib site Lys120 was found in functional domain of argininosuccinate synthetase 1 from Botrytis cinerea (Bcass1), which is located in conserved loop. It is worth exploring how K120hib affects the conformation of Bcass1. In this study, molecular dynamics (MD) simulations, binding free energy calculation, principal component analysis (PCA), and dynamic cross-correlation analysis were used to explore the influence of K120hib on the conformation of Bcass1. The increase of root-mean-square fluctuation (RMSF) value of related residues and PCA results suggests that K120hib increases the flexibility of some regions of Bcass1. Moreover, K120hib weakens the binding free energy between Bcass1 and the two substrates. These results will help to understand the effects of K120hib on Bcass1 and provide new ideas for regulating the pathogenicity of Botrytis cinerea.


Assuntos
Argininossuccinato Sintase , Lisina , Argininossuccinato Sintase/metabolismo , Botrytis/metabolismo , Arginina
17.
J Mol Graph Model ; 109: 108043, 2021 12.
Artigo em Inglês | MEDLINE | ID: mdl-34649145

RESUMO

Barley Limit dextrinase (Hordeum vulgare HvLD) is the unique endogenous starch-debranching enzyme, determining the production of a high degree of fermentation. The activity of HvLD is regulated by an endogenous LD inhibitor protein (LDI). In beer production, free LD is easy to inactivate in mashing process under the condition of high temperature. The binding of LD with LDI protects it against heat inactivation. Exploring the factors affecting the themostability of HvLD-LDI complex is important for beer production. In this work, the themostability of HvLD-LDI complex at different NaCl concentrations and temperatures were explored by molecular dynamics simulation and binding free energy calculation. In NaCl solution, the complex exhibits higher conformational stability at 343 K and 363 K than those in pure water. Root mean square fluctuation (RMSF) analysis identified the thermal sensitive regions of HvLD and LDI. The binding free energy results suggest that the LD-LDI complex is more stable in NaCl solution than those in pure water at high temperature. The residues with high contribution to the complex were identified. The structural and dynamic details will help us to understand the driving forces that lead to the themostability of HvLD-LDI complex at different temperatures and different salt concentrations, which will facilitate the optimization conditions of beer production for maintaining the thermal stability and activity of HvLD.


Assuntos
Hordeum , Glicosídeo Hidrolases , Amido
18.
Nat Commun ; 12(1): 3905, 2021 06 23.
Artigo em Inglês | MEDLINE | ID: mdl-34162847

RESUMO

Image-like data from quantum systems promises to offer greater insight into the physics of correlated quantum matter. However, the traditional framework of condensed matter physics lacks principled approaches for analyzing such data. Machine learning models are a powerful theoretical tool for analyzing image-like data including many-body snapshots from quantum simulators. Recently, they have successfully distinguished between simulated snapshots that are indistinguishable from one and two point correlation functions. Thus far, the complexity of these models has inhibited new physical insights from such approaches. Here, we develop a set of nonlinearities for use in a neural network architecture that discovers features in the data which are directly interpretable in terms of physical observables. Applied to simulated snapshots produced by two candidate theories approximating the doped Fermi-Hubbard model, we uncover that the key distinguishing features are fourth-order spin-charge correlators. Our approach lends itself well to the construction of simple, versatile, end-to-end interpretable architectures, thus paving the way for new physical insights from machine learning studies of experimental and numerical data.

19.
Exp Ther Med ; 22(5): 1199, 2021 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-34584544

RESUMO

Inflammatory bowel disease (IBD) is a chronic inflammatory disease of the colon. The aim of the present study was to explore the effects of leonurine (YMJ) on inflammation and intestinal microflora in colonic tissues of a dextran sulfate sodium (DSS)-induced ulcerative colitis (UC) mouse model. Mice were randomly divided into control (n=5), DSS (n=5, treated with DSS) and DSS+YMJ (n=5, treated with DSS and YMJ) groups. Body weight was recorded, disease activity index (DAI) was calculated, and colon histopathology was evaluated using hematoxylin and eosin staining. Serum interleukin (IL)-6, tumor necrosis factor-α (TNF-α) and IL-1ß levels were examined using ELISA. Expression levels of nuclear factor-κB (p65) and phosphorylated (p)-p65 were evaluated via western blotting. 16S ribosomal RNA was extracted from mouse feces. Composition or abundance changes of intestinal microflora were analyzed. The results indicated that YMJ treatment (DSS+YMJ group) significantly increased body weight, reduced DAI scores and increased colon length in UC mouse models compared with those in the DSS group (P<0.05). YMJ significantly reduced inflammatory infiltration, significantly decreased serum TNF-α, IL-6 and IL-1ß levels (P<0.05) and significantly downregulated the p-p65/p65 ratio compared with the DSS group (P<0.05). YMJ increased the quantity of the intestinal flora and improved intestinal microflora diversity in the mice of the DSS group. Specifically, YMJ partly regulated intestinal microflora in feces, including a reduction of Bifidobacterium, and an increase in Parasutterella and Ackermania. In conclusion, YMJ improved disease outcomes of the UC mice, reduced the levels of serum inflammatory factors and increased the ratio of beneficial bacteria in the intestinal tract.

20.
Biotechnol J ; 13(1)2018 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-28731632

RESUMO

Immune modulation of the scaffolds not only reduces the host immunological rejection response, but also improves the regenerative cell migration into the scaffolds. Herein a convenient immune modulation of poly(lactide-co-glycolide) (PLGA) scaffold is applied with macrophages of different phenotypes to evaluate its influence on the migration behavior of bone marrow mesenchymal stem cells (BMSCs). With pro-inflammatory macrophages (M1) pre-loading, BMSCs migrate significantly faster into the PLGA scaffold, compared with those in the control scaffold or pre-seeded with inactivated macrophages (M0). The pore size of PLGA scaffolds is found to take a more important role, as the one with a larger pore size significantly enhance migration of BMSCs no matter the pre-seeding of macrophages. The enhanced cell migration in the macrophage-modulated scaffold can provide a new protocol for in situ tissue regeneration by recruiting endogenous cells.


Assuntos
Movimento Celular/genética , Macrófagos/citologia , Células-Tronco Mesenquimais/citologia , Engenharia Tecidual , Animais , Células da Medula Óssea/citologia , Diferenciação Celular/genética , Ácido Láctico/química , Macrófagos/metabolismo , Células-Tronco Mesenquimais/metabolismo , Fenótipo , Ácido Poliglicólico/química , Copolímero de Ácido Poliláctico e Ácido Poliglicólico , Ratos , Alicerces Teciduais/química
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