Soot particles, coming from the incomplete combustion of fossil or biomass fuels, feature a core-shell structure with inner elemental carbon (EC) and outer organic carbon (OC). Both EC and OC are known to be photoactive under solar radiation. However, research on their coupling effect during photochemical aging remains limited.
View Article and Find Full Text PDFIntroduction: Fibroblast-like synoviocytes (FLSs) play critical roles in synovial inflammation and aggression in rheumatoid arthritis (RA). Here, we explored the role of eukaryotic translation initiation factor 6 (eIF6) in regulating the biological behaviors of FLSs from patients with RA.
Methods: FLSs were isolated from the synovial tissues of RA patients.
Biochim Biophys Acta Mol Basis Dis
October 2024
Fibroblast-like synoviocytes (FLS) plays an important role in synovial inflammation and joint damage in rheumatoid arthritis (RA). As the most abundant mRNA modification, N6-methyladenosine (mA) is involved in the development of various diseases; however, its role in RA remains to be defined. In this study, we reported the elevated expression of the mA demethylase fat mass and obesity-associated protein (FTO) in FLS and synovium from RA patients.
View Article and Find Full Text PDFNat Nanotechnol
September 2024
The movement of ions along the pressure-driven water flow in narrow channels, known as downstream ionic transport, has been observed since 1859 to induce a streaming potential and has enabled the creation of various hydrovoltaic devices. In contrast, here we demonstrate that proton movement opposing the water flow in two-dimensional nanochannels of MXene/poly(vinyl alcohol) films, termed upstream proton diffusion, can also generate electricity. The infiltrated water into the channel causes the dissociation of protons from functional groups on the channel surface, resulting in a high proton concentration inside the channel that drives the upstream proton diffusion.
View Article and Find Full Text PDFProton tunneling is believed to be nonlocal in ice, but its range has been shown to be limited to only a few molecules. Here, we measured the thermal conductivity of ice under pressure up to 50 GPa and found it increases with pressure until 20 GPa but decreases at higher pressures. We attribute this nonmonotonic thermal conductivity to the collective tunneling of protons at high pressures, supported by large-scale quantum molecular dynamics simulations.
View Article and Find Full Text PDFAccurately describing long-range interactions is a significant challenge in molecular dynamics (MD) simulations of proteins. High-quality long-range potential is also an important component of the range-separated machine learning force field. This study introduces a comprehensive asymptotic parameter database encompassing atomic multipole moments, polarizabilities, and dispersion coefficients.
View Article and Find Full Text PDFElectronic polarization plays a pivotal role in determining the molecular energy levels of organic semiconductors (OSCs) in the condensed phase. However, accurate estimation of the electronic polarization energy is a challenging task due to the intricate imbalance between the precision and efficiency. In this work, we have developed an embedding charge quantum mechanics/continuum dielectric (EC-QM/CD) model, which enables quantitative evaluation of the ionization potential (IP), electron affinity (EA), and polarization energy in both crystalline and amorphous solids for OSCs.
View Article and Find Full Text PDFElectrocatalytic sulfur reduction reaction (SRR) is emerging as an effective strategy to combat the polysulfide shuttling effect, which remains a critical factor impeding the practical application of the Li-S battery. Single-atom catalyst (SAC), one of the most studied catalytic materials, has shown considerable potential in addressing the polysulfide shuttling effect in a Li-S battery. However, the role played by transition metal vs coordination mode in electrocatalytic SRR is trial-and-error, and the general understanding that guides the synthesis of the specific SAC with desired property remains elusive.
View Article and Find Full Text PDFObjective: Recent studies indicate that N-acetyltransferase 10 (NAT10)-mediated ac4C modification plays unique roles in tumour metastasis and immune infiltration. This study aimed to uncover the role of NAT10-mediated ac4C in fibroblast-like synoviocytes (FLSs) functions and synovial immune cell infiltration in rheumatoid arthritis (RA).
Methods: FLSs were obtained from active established patients with RA.
Glutamine synthetase (GS) is vital in maintaining ammonia and glutamate (Glu) homeostasis in living organisms. However, the natural enzyme relies on adenosine triphosphate (ATP) to activate Glu, resulting in impaired GS function during ATP-deficient neurotoxic events. To date, no reports demonstrate using artificial nanostructures to mimic GS function.
View Article and Find Full Text PDFBackground: Identifying the fundus objective biomarkers for the major depressive disorders (MDD) may help promote mental health. The aim of this study was to evaluate retinal neurovascular changes and further investigate their association with disease severity in MDD.
Methods: This cross-sectional study conducted in the hospital enrolled patients with MDD and healthy controls.
Calf intestines are colonized by rich and complex microbial communities, playing a crucial role in animal physiology, metabolism, nutrition, and immune function. In this study, we provide insight into the composition of fecal microbial bacteria and fungi, respectively, as well as the cross-kingdom interactions. We investigated the intestinal microbiota of different breeds of calves by characterizing the bacterial and fungal communities in the rectal feces of Holstein calves and German Simmental × Holstein cross F1 generation (GXH) using 16S rRNA and ITS amplicon sequencing techniques.
View Article and Find Full Text PDFBackground: This study addresses the technical gap between clinical radiation therapy (RT) and preclinical small-animal RT, hindering the comprehensive validation of innovative clinical RT approaches in small-animal models of cancer and the translation of preclinical RT studies into clinical practices.
Purpose: The main aim was to explore the feasibility of biologically guided RT implemented within a small-animal radiation therapy (SART) platform, with integrated quad-modal on-board positron emission tomography (PET), single-photon emission computed tomography, photon-counting spectral CT, and cone-beam CT (CBCT) imaging, in a Monte Carlo model as a proof-of-concept.
Methods: We developed a SART workflow employing quad-modal imaging guidance, integrating multimodal image-guided RT and emission-guided RT (EGRT).
Background: In spite of the tremendous potential of game-changing biological image- and/or biologically guided radiation therapy (RT) and adaptive radiation therapy for cancer treatment, existing limited strategies for integrating molecular imaging and/or biological information with RT have impeded the translation of preclinical research findings to clinical applications. Additionally, there is an urgent need for a highly integrated small-animal radiation therapy (SART) platform that can seamlessly combine therapeutic and diagnostic capabilities to comprehensively enhance RT for cancer treatment.
Purpose: We investigated a highly integrated quad-modal on-board imaging configuration combining positron emission tomography (PET), single-photon emission computed tomography (SPECT), photon-counting spectral CT, and cone-beam computed tomography (CBCT) in a SART platform using a Monte Carlo model as a proof-of-concept.
Objective: Coptisine, a natural bioactive small molecular compound extracted from traditional Chinese herb Coptis chinensis, has been shown to exhibit anti-tumor effect. However, its contribution to autoimmune diseases such as rheumatoid arthritis (RA) is unknown. Here, we evaluate the effect of coptisine in controlling fibroblast-like synoviocytes (FLS)-mediated synovial proliferation and aggression in RA and further explore its underlying mechanism(s).
View Article and Find Full Text PDFAn accurate, generalizable, and transferable force field plays a crucial role in the molecular dynamics simulations of organic polymers and biomolecules. Conventional empirical force fields often fail to capture precise intermolecular interactions due to their negligence of important physics, such as polarization, charge penetration, many-body dispersion, etc. Moreover, the parameterization of these force fields relies heavily on top-down fittings, limiting their transferabilities to new systems where the experimental data are often unavailable.
View Article and Find Full Text PDFThe kinetics difference among multistep electrochemical processes leads to the accumulation of soluble polysulfides and thus shuttle effect in lithium-sulfur (Li-S) batteries. While the interaction between catalysts and representative species has been reported, the root of the kinetics difference, interaction change among redox reactions, remains unclear, which significantly impedes the catalysts design for Li-S batteries. Here, this work deciphers the interaction change among electrocatalytic sulfur reactions, using tungsten disulfide (WS ) a model system to demonstrate the efficiency of modifying electrocatalytic selectivity via dual-coordination design.
View Article and Find Full Text PDFMicrocystis aeruginosa and ammonia pollution are two important environmental stress factors in water eutrophication. Herein, we simulated environmental conditions to investigate the effects of chronic exposure (single and combined) to M. aeruginosa and total ammonia nitrogen (TAN) on lipid metabolism and muscle quality in zebrafish.
View Article and Find Full Text PDFJ Chem Theory Comput
October 2023
Most electrochemical reactions should be studied under a grand canonical ensemble condition with a constant potential and/or a constant pH value. Free energy profiles provide key insights into understanding the reaction mechanisms. However, many molecular dynamics (MD)-based theoretical studies for electrochemical reactions did not employ an exact grand canonical ensemble sampling scheme for the free energy calculations, partially due to the issues of discontinuous trajectories induced by the particle-number variations during MD simulations.
View Article and Find Full Text PDFMicrocystin-LR (MC-LR) produced by cyanobacteria blooms poses a serious risk to aquatic organisms. Rice straw-derived biochar (BC) is gradually being utilized as an effective adsorbent to remove water pollutants. In the present study, the combined toxicity of MC-LR and BC on hepatic antioxidant capacity and metabolic phenotype of zebrafish (Danio rerio) were conducted due to the increasing concern of eutrophication in aquatic environments.
View Article and Find Full Text PDFIn the simulation of molecular systems, the underlying force field (FF) model plays an extremely important role in determining the reliability of the simulation. However, the quality of the state-of-the-art molecular force fields is still unsatisfactory in many cases, and the FF parameterization process largely relies on human experience, which is not scalable. To address this issue, we introduce DMFF, an open-source molecular FF development platform based on an automatic differentiation technique.
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