In situ calibration of shear ratio for quadriwave lateral shearing interferometry using double-slit interference.

A new method, to the best of our knowledge, based on double-slit (DS) interference is proposed to accurately estimate the shear ratio of the system, with plane wave or spherical wave incidence. Existing shear ratio calibration methods, designed primarily for lateral shearing interferometry (LSI) with plane wave incidence, are not applicable to LSIs directly testing divergent or convergent spherical waves. Equations for calculating the shear ratio using the fringe spacing of the DS interferogram and the NA of the incident spherical wave are derived in this paper. The simulation result shows that the relative error of the shear ratio value is about 0.3%, when the shear ratio is 0.1. In the experiment, the quadriwave LSI is designed with a plug-in feature. The shear ratio at integer multiples of 1/6 Talbot distance from the modified Hartmann mask was calibrated using a DS, and the results were in good agreement with theoretical values, confirming the accuracy of the method. Subsequently, with the assistance of an inductance micrometer, the shear ratio was calibrated at intervals of 0.5 mm, and the results closely matched the theoretical variation of the shear ratio caused by displacement, confirming the high precision of the method.

Asymmetric Carbene-Alkyne Metathesis-Mediated Cascade: Synthesis of Benzoxazine Polychiral Polyheterocycles and Discovery of a Novel Pain Blocker.

This study introduces a novel approach for synthesizing Benzoxazine-centered Polychiral Polyheterocycles (BPCPHCs) via an innovative asymmetric carbene-alkyne metathesis-triggered cascade. Overcoming challenges associated with intricate stereochemistry and multiple chiral centers, the catalytic asymmetric Carbene Alkyne Metathesis-mediated Cascade (CAMC) is employed using dirhodium catalyst/Brønsted acid co-catalysis, ensuring precise stereo control as validated by X-ray crystallography. Systematic substrate scope evaluation establishes exceptional diastereo- and enantioselectivities, creating a unique library of BPCPHCs. Pharmacological exploration identifies twelve BPCPHCs as potent Nav ion channel blockers, notably compound 8 g. In vivo studies demonstrate that intrathecal injection of 8 g effectively reverses mechanical hyperalgesia associated with chemotherapy-induced peripheral neuropathy (CIPN), suggesting a promising therapeutic avenue. Electrophysiological investigations unveil the inhibitory effects of 8 g on Nav1.7 currents. Molecular docking, dynamics simulations and surface plasmon resonance (SPR) assay provide insights into the stable complex formation and favorable binding free energy of 8 g with C5aR1. This research represents a significant advancement in asymmetric CAMC for BPCPHCs and unveils BPCPHC 8 g as a promising, uniquely acting pain blocker, establishing a C5aR1-Nav1.7 connection in the context of CIPN.

Incorporating mesopelagic fish into the evaluation of conservation areas for marine living resources under climate change scenarios.

Mesopelagic fish (meso-fish) are central species within the Southern Ocean (SO). However, their ecosystem role and adaptive capacity to climate change are rarely integrated into protected areas assessments. This is a pity given their importance as crucial prey and predators in food webs, coupled with the impacts of climate change. Here, we estimate the habitat distribution of nine meso-fish using an ensemble model approach (MAXENT, random forest, and boosted regression tree). Four climate model simulations were used to project their distribution under two representative concentration pathways (RCP4.5 and RCP8.5) for short-term (2006-2055) and long-term (2050-2099) periods. In addition, we assess the ecological representativeness of protected areas under climate change scenarios using meso-fish as indicator species. Our models show that all species shift poleward in the future. Lanternfishes (family Myctophidae) are predicted to migrate poleward more than other families (Paralepididae, Nototheniidae, Bathylagidae, and Gonostomatidae). In comparison, lanternfishes were projected to increase habitat area in the eastern SO but lose area in the western SO; the opposite was projected for species in other families. Important areas (IAs) of meso-fish are mainly distributed near the Antarctic Peninsula and East Antarctica. Negotiated protected area cover 23% of IAs at present and 38% of IAs in the future (RCP8.5, long-term future). Many IAs of meso-fish still need to be included in protected areas, such as the Prydz Bay and the seas around the Antarctic Peninsula. Our results provide a framework for evaluating protected areas incorporating climate change adaptation strategies for protected areas management. Supplementary Information: The online version contains supplementary material available at 10.1007/s42995-023-00188-9.

Nerve Guide Conduits Integrated with Fisetin-Loaded Chitosan Hydrogels for Reducing Oxidative Stress, Inflammation, and Nerve Regeneration.

Peripheral nerve injuries (PNI) represent a prevalent and severe category of damage resulting from traumatic incidents. Predominantly, the deficiency in nerve regeneration can be ascribed to enduring inflammatory reactions, hence imposing substantial clinical implications for patients. Fisetin, a flavonoid derived from plants, is naturally present in an array of vegetables and fruits, including strawberries, apples, onions, and cucumbers. It exhibits immunomodulatory properties through the reduction of inflammation and oxidative stress. In the present research, a nerve defect is addressed for the first time utilizing a scaffold primed for controlled fisetin release. In this regard, fisetin-loaded chitosan hydrogels are incorporated into the lumen of polycaprolactone (PCL) nerve guide conduits (NGCs). The hydrogel maintained a steady release of an appropriate fisetin dosage. The study outcomes indicated that the fisetin/chitosan/polycaprolactone (FIS/CS/PCL) NGCs amplified Schwann cell proliferation and neural expression, curtailed oxidative stress, alleviated inflammation, and improved functions, electrophysiological properties, and morphology. This pioneering scaffold has the potential to contribute significantly to the field of neuroengineering.

Chlorogenic acid releasing microspheres enhanced electrospun conduits to promote peripheral nerve regeneration.

Chlorogenic acid (CGA) has been confirmed as a polyphenol, and existing research has suggested the high bioactivity of CGA for therapeutic effects on a wide variety of diseases. Despite the existing reports of anti-inflammatory, antioxidant, and neuroprotective effects of CGA, the role and mechanism of CGA in facilitating the regeneration of peripheral nerve defects have been rarely investigated. Herein, a biodegradable polycaprolactone (PCL) conduit with embedded CGA-releasing GelMA microspheres (CGM/PCL) was successfully prepared and used for repairing a rate model with sciatic nerve defects. CGM and CGM/PCL conduits displayed high in vitro biocompatibility and can support the growth of cells for nerve regeneration. Furthermore, CGM/PCL conduits displayed high performance which is close to that of autologous nerve grafts in promoting in vivo PNI regeneration, compared with PCL conduits. The sciatic nerve functional index analysis, electrophysiological examination, and immunological analysis performed to evaluate the functional recovery of the injurious sciatic nerve of rats have indeed proved the favorable effects of CGM/PCL conduits. The result of this study not only aimed to explore CGA's contribution to nerve regeneration but also provided a new strategy for designing and preparing functional NGCs for PNI treatment.

Durable superhydrophobic coatings for stainless-steel: An effective defense against Escherichia coli and Listeria fouling in the post-harvest environment.

Increasing concerns revolve around bacterial cross-contamination of leafy green vegetables via food-contact surfaces. Given that stainless-steel is among the commonly used food-contact surfaces, this study reports a coating strategy enhancing its hygiene and microbiological safety through an antifouling approach via superhydrophobicity. The developed method involves growing a nickel-nanodiamond nanocomposite film on 304 stainless-steel via electroplating and sequential functionalization of the outer surface layer with nonpolar organosilane molecules via polydopamine moieties. The resultant superhydrophobic stainless-steel surfaces had a static water contact angle of 156.3 ± 1.9° with only 2.3 ± 0.5° contact angle hysteresis. Application of the coating to stainless-steel was demonstrated to yield 2.3 ± 0.6 log10 and 2.0 ± 0.9 log10 reductions in the number of adherent gram-negative Escherichia coli O157:H7 and gram-positive Listeria innocua cells, respectively. These population reductions were shown to be statistically significant (α = 0.05). Coated stainless-steel also resisted fouling when contacted with contaminated romaine lettuce leaves and maintained significant non-wetting character when abraded with sand or contacted with high concentration surfactant solutions. The incorporation of superhydrophobic stainless-steel surfaces into food processing equipment used for washing and packaging leafy green vegetables has the potential to mitigate the transmission of pathogenic bacteria within food production facilities.

Bioinspired Rigid-Flexible Coupled Adaptive Compliant Motion Control of Robot Gecko for Space Stations.

This paper presents a study on bioinspired rigid-flexible coupling adaptive compliant motion control of a robot gecko with hybrid actuation for space stations. The biomimetic robot gecko is made of a rigid trunk, four motor-driven active legs with dual-degree-of-freedom shoulder joints, and four pneumatic flexible pleated active attachment-detachment feet. The adaptive impedance model consists of four input parameters: the inertia coefficient, stiffness coefficient, damping coefficient, and segmented expected plantar force. The robot gecko is equipped with four force sensors mounted on its four feet, from which the normal force of each foot can be sensed in real-time. Based on the sensor signal, the variable stiffness characteristics of the feet in different states are analyzed. Furthermore, an adaptive active compliance control strategy with whole-body rigidity-flexibility-force feedback coupling is proposed for the robot gecko. Four sets of experiments are presented, including open-loop motion control, static anti-interference experiment, segmented variable stiffness experiment, and adaptative compliant motion control, both in a microgravity environment. The experiment results indicated that the presented control strategy worked well and the robot gecko demonstrates the capability of stable attachment and compliant detachment, thereby normal impact and microgravity instability are avoided. It achieves position tracking and force tracking while exhibiting strong robustness for external disturbances.

Exosomes derived from schwann cells alleviate mitochondrial dysfunction and necroptosis after spinal cord injury via AMPK signaling pathway-mediated mitophagy.

Although spinal cord injury (SCI) represents a primary etiology of disability, currently, there are exist limited viable therapies modalities. Acquiring comprehension of the diverse pathways that drive mitochondrial aberration may facilitate the identification of noteworthy targets for ameliorating the deleterious consequences precipitated by SCI. Our objective was to determine the efficiency of exosomes produced from Schwann cells (SCDEs) in protecting against mitochondrial dysfunction. This evaluation was conducted using a rat model of compressed SCI and in vitro experiments involving rat pheochromocytoma cells (PC12) exposed to oxygen-glucose deprivation (OGD). The conducted experiments yielded evidence that SCDEs effectively mitigated oxidative stress (OS) and inflammation subsequent to SCI, while concurrently diminishing necroptosis. Subsequent in vitro inquiry assessed the impact of SCDEs on PC12, with a specific emphasis on mitochondrial functionality, necrotic cell prevalence, and mitophagy. The study findings revealed that SCDEs enhanced mitophagy in PC12 cells, leading to a decrease in the generation of reactive oxygen species (ROS) and inflammatory cytokines (CK) provoked by OGD-induced injury. This, in turn, mitigated mitochondrial dysfunction and necroptosis. Mechanistically, SCDEs facilitated cellular mitophagy through activation of the AMPK signaling pathway. In conclusion, our data strongly support the notion that SCDEs hold considerable promise as a therapeutic approach for managing SCI. Furthermore, our investigation serves to elucidate the pivotal role of AMPK-mediated mitophagy in reducing cell damage, thereby unveiling novel prospects for enhancing neuro-pathological outcomes following SCI.

pH- and temperature-responsive supramolecular assemblies with highly adjustable viscoelasticity: a multi-stimuli binary system.

Stimuli-responsive materials are increasingly needed for the development of smart electronic, mechanical, and biological devices and systems relying on switchable, tunable, and adaptable properties. Herein, we report a novel pH- and temperature-responsive binary supramolecular assembly involving a long-chain hydroxyamino amide (HAA) and an inorganic hydrotrope, boric acid, with highly tunable viscous and viscoelastic properties. The system under investigation demonstrates a high degree of control over its viscosity, with the capacity to achieve over four orders of magnitude of control through the concomitant manipulation of pH and temperature. In addition, the transformation from non-Maxwellian to Maxwellian fluid behavior could also be induced by changing the pH and temperature. Switchable rheological properties were ascribed to the morphological transformation between spherical vesicles, aggregated/fused spherical vesicles, and bicontinuous gyroid structures revealed by cryo-TEM studies. The observed transitions are attributed to the modulation of the head group spacing between HAA molecules under different pH conditions. Specifically, acidic conditions induce electrostatic repulsion between the protonated amino head groups, leading to an increased spacing. Conversely, under basic conditions, the HAA head group spacing is reduced due to the intercalation of tetrahydroxyborate, facilitated by hydrogen bonding.

Anomalous High-Temperature Magnetoresistance in a Dilute 2D Hole System.

We report an unusual magnetoresistance that strengthens with the temperature in a dilute two-dimensional (2D) hole system in GaAs/AlGaAs quantum wells with densities p=1.98-0.99×10^{10}/cm^{2} where r_{s}, the ratio between Coulomb energy and Fermi energy, is as large as 20-30. We show that, while the system exhibits a negative parabolic magnetoresistance at low temperatures (≲0.4 K) characteristic of an interacting Fermi liquid, a positive magnetoresistance emerges unexpectedly at higher temperatures, and grows with increasing temperature even in the regime T∼E_{F}, close to the Fermi energy. This unusual positive magnetoresistance at high temperatures can be attributed to the viscous transport of 2D hole fluid in the hydrodynamic regime where holes scatter frequently with each other. These findings give insight into the collective transport of strongly interacting carriers in the r_{s}≫1 regime and new routes toward magnetoresistance at high temperatures.

Inhibition of autophagy and RIP1/RIP3/MLKL-mediated necroptosis by edaravone attenuates blood spinal cord barrier disruption following spinal cord injury.

The disruption of the blood spinal cord barrier (BSCB) after spinal cord injury (SCI) can trigger secondary tissue damage. Edaravone is likely to protect the BSCB as a free radical scavenger, whereas it has been rarely reported thus far. In this study, the protective effect of edaravone was investigated with the use of compression spinal cord injured rats and human brain microvascular endothelial cells (HBMECs) injury. As indicated by the result of this study, edaravone treatment facilitated functional recovery after rats were subjected to SCI, ameliorated the vascular damage, and up-regulated the expression of BSCB-associated proteins. In vitro results, edaravone improved HBMECs viability, restored intercellular junctions, and promoted cellular angiogenic activities. It is noteworthy that autophagy was activated and RIP1/RIP3/MLKL phosphorylation was notably up-regulated. However, edaravone treatment exhibited the capability of mitigating above-mentioned tendency in vivo and in vitro. Moreover, rapamycin (Rapa) treatment deteriorated the protective effect of edaravone while aggravating the phosphorylation of RIP1/RIP3/MLKL expression. In the model of necrotic activator-induced HBMECs, autophagic expression was increased, whereas edaravone prevented autophagy and phosphorylation of RIP1/RIP3/MLKL. In general, our results suggested that edaravone is capable of reducing the destruction of BSCB and promoting functional recovery after SCI. The possible underlying mechanism is that edaravone is capable of protecting angiogenic activity and improving autophagy and the phosphorylation of RIP1/RIP3/MLKL, as well as their mutual deterioration. Accordingly, edaravone can be a favorable option for the treatment of SCI.

Influence of Surface Roughness, Nanostructure, and Wetting on Bacterial Adhesion.

Bacterial fouling is a persistent problem causing the deterioration and failure of functional surfaces for industrial equipment/components; numerous human, animal, and plant infections/diseases; and energy waste due to the inefficiencies at internal and external geometries of transport systems. This work gains new insights into the effect of surface roughness on bacterial fouling by systematically studying bacterial adhesion on model hydrophobic (methyl-terminated) surfaces with roughness scales spanning from ∼2 nm to ∼390 nm. Additionally, a surface energy integration framework is developed to elucidate the role of surface roughness on the energetics of bacteria and substrate interactions. For a given bacteria type and surface chemistry; the extent of bacterial fouling was found to demonstrate up to a 75-fold variation with surface roughness. For the cases showing hydrophobic wetting behavior, both increased effective surface area with increasing roughness and decreased activation energy with increased surface roughness was concluded to enhance the extent of bacterial adhesion. For the cases of superhydrophobic surfaces, the combination of factors including (i) the surpassing of Laplace pressure force of interstitial air over bacterial adhesive force, (ii) the reduced effective substrate area for bacteria wall due to air gaps to have direct/solid contact, and (iii) the reduction of attractive van der Waals force that holds adhering bacteria on the substrate were summarized to weaken the bacterial adhesion. Overall, this study is significant in the context of designing antifouling coatings and systems as well as explaining variations in bacterial contamination and biofilm formation processes on functional surfaces.

Endoplasmic reticulum-targeted NIR-II phototherapy combined with inflammatory vascular suppression elicits a synergistic effect against TNBC.

Recurrence and metastasis are the main reasons for failure in the treatment of triple-negative breast cancer (TNBC). Phototherapy, one of the most well-known potent cancer treatment models is highlighted by ablating primitive tumors with immunogenic cell death (ICD) and is associated with endoplasmic reticulum (ER) stress to elicit long-lasting anti-tumor immunity. However, the provoked inflammatory response after phototherapy will stimulate angiogenesis, which provides nutrition for tumor recurrence. Here, an ER-targeted nanoplatform was constructed based on hollow mesoporous Cu2-XS (HMCu2-XS) nanoparticles to suppress recurrence and metastasis of TNBC by combining photo-ablation and microenvironment remodeling. Profiting from the metal ion coordination and large hollow space, HMCu2-XS can be easily modified with p-toluenesulfonamide for ER-targeting and quantitatively loaded celecoxib (CXB) as a vascular inhibitor, thus obtaining ER-HMCu2-XS/CXB. ER-HMCu2-XS showed great photothermal and photodynamic efficiency for ablating 4T1 tumors and inducing ICD under NIR-II laser irradiation. Compared with non-ER-targeted nanosystems, the ER-targeted nanosystem elicited stronger ICDs and recruited more immune cells. Moreover, the thermal-responsively released CXB successfully inhibited angiogenesis after photothermal therapy. The data showed that the ER-HMCu2-XS/CXB mediated the triplicate therapeutic effect of photo-ablation, immune response activation, and vascular suppression effectively, preventing the recurrence and metastasis of TNBC. In conclusion, this work provides a synergistic strategy to enhance therapeutic outcomes in TNBC.

Targeting NAD metabolism regulates extracellular adenosine levels to improve the cytotoxicity of CD8+ effector T cells in the tumor microenvironment of gastric cancer.

PURPOSE: Nicotinamide adenine dinucleotide (NAD+) is closely related to the pathogenesis of tumors. However, the effect of NAD+ metabolism of gastric cancer (GC) cells on immune cells remains unexplained. We targeted nicotinamide phosphoribosyltransferase (NAMPT), a rate-limiting enzyme in the NAD+ synthesis salvage pathway, to observe its effect in the immune microenvironment. METHODS: NAMPT of GC cell lines was inhibited by using the small molecule inhibitor (FK866) and short hairpin RNA (shRNA). CCK-8 test and flow cytometry were performed to detect cell viability and apoptosis. Immunofluorescence was used to observe changes in mitochondrial membrane potential (MMP).The transfected GC cells (AGS) and patient-derived organoids (PDOs) were cocultured with activated PBMCs, followed by flow cytometric analysis (FCA) for cytokines and inhibitory marker. The level of NAD and ATP of GC cells (AGS & MKN45) was tested combined with NMN and CD39 inhibitor. RESULTS: Targeting NAD+ by FK866 obviously reduced MMP, which ultimately inhibited proliferation and increased the apoptosis of GC cells. NAMPT silencing reduced intracellular NAD and ATP，further decreased extracellular adenosine. Meawhile, the cytokines of CD8+T cells were significantly increased after cocultured with transfected AGS, and the expression of PD-1 was distinctly decreased. NMN reversed the effect of shNAMPT and enhanced the immunosuppression. Consistent results were obtained by coculturing PBMCs with PDOs. CONCLUSION: Restraining the function of NAMPT resulted in the functional improvement of effector CD8+ T cells by decreasing extracellular adenosine levels and inducing apoptosis of GC cells simultaneously. Therefore, this study demonstrates that NAMPT can be an effective target for gastric cancer immunotherapy.

GALNT1 Enhances Malignant Phenotype of Gastric Cancer via Modulating CD44 Glycosylation to Activate the Wnt/ß-catenin Signaling Pathway.

O-glycosylation is a widespread post-translational modification of proteins. Aberrant O-glycosylation is a hallmark of cancer. Here, we show that the polypeptide N-acetylgalactosamine-transferase 1 (GALNT1) is frequently upregulated in gastric cancer and is correlated with poor survival. Overexpression of GALNT1 promoted, whereas knockdown suppressed proliferation, migration, and invasion of gastric cancer cells in vitro and in vivo. Mechanistically, GALNT1 enhances aberrant initiation of O-glycosylation and results in CD44 glycoproteins modified with abundant Tn antigens, thereby activating the Wnt/ß-catenin signaling pathway. Collectively, this study demonstrates that GALNT1 overexpression in gastric cancer promotes the Wnt/ß-catenin signaling pathway via abnormal O-glycosylation of CD44 to enhance malignancy, providing a novel strategy for the development of therapeutic reagents against gastric cancer.

PCL NGCs integrated with urolithin-A-loaded hydrogels for nerve regeneration.

Inflammation and oxidative stress are among the leading causes of poor prognosis after peripheral nerve injury (PNI). Urolithin-A (UA), an intermediate product produced by the catabolism of ellagitannins in the gastrointestinal tract, has anti-inflammatory, antioxidant, and immunomodulatory properties for inflammation, oxidative damage, and aging-related diseases. Hence, we prepared UA-loaded hydrogels and embedded them in the lumen of PCL nerve guide conduits (NGCs). The hydrogels continuously released appropriate doses of UA into the microenvironment. Based on in vitro studies, UA facilitates cell proliferation and reduces oxidative damage. Besides, the experimental evaluation revealed good biocompatibility of the materials involved. We implanted NGCs into rat models to bridge the sciatic nerve defects in an in vivo study. The sciatic functional index of the PCL/collagen/UA group was comparable to that of the autograft group. Additionally, the consequences of electrophysiological, gastrocnemius muscle and nerve histology assessment of the PCL/collagen/UA group were better than those in the PCL and PCL/collagen groups and close to those in the autograft group. In this study, UA sustained release via the PCL/collagen/UA NGC was found to be an effective alternative treatment for PNI, validating our hypothesis that UA could promote regeneration of nerve tissue.

Correction: PCL NGCs integrated with urolithin-A-loaded hydrogels for nerve regeneration.

Correction for 'PCL NGCs integrated with urolithin-A-loaded hydrogels for nerve regeneration' by Xue-Han Jin et al., J. Mater. Chem. B, 2022, https://doi.org/10.1039/D2TB01624A.

FN1 is a prognostic biomarker and correlated with immune infiltrates in gastric cancers.

Fibronectin 1 (FN1) is a glycoprotein found throughout the extracellular matrix that has a role in the onset and progression of cancer. However, its immune relationship with gastric cancer is still unclear. FN1 was systematically reviewed by Gene Expression Profiling Interactive Analysis (GEPIA), Linked Omics, Tumor IMmune Estimation Resource (TIMER), and Kaplan-Meier (KM) plotter analysis. The TIMER, GEPIA, TISIDB, and cBioPortal databases investigated the association of FN1 with tumor immune infiltration and validated using immunohistochemistry. We discovered that tumor tissue expresses FN1 at a higher level than neighboring tissue, and those genes coexpressed with FN1 have a poor prognosis. At the same time, we discovered that increased FN1 expression was related to immunological infiltration, particularly macrophage infiltration. Using immunohistochemistry, we discovered that FN1 expression was tightly connected to M2 macrophages. It can be concluded that FN1 can affect the immunological microenvironment and is a prognostic marker in gastric cancer.

Source prevention of halogenated antibiotic resistance genes proliferation: UV/sulfite advanced reduction process achieved accurate and efficient elimination of florfenicol antibacterial activity.

The production and consumption of halogenated antibiotics, such as florfenicol (FLO), remain high, accompanied by a large amount of antibiotic-containing wastewater, which would induce the potential proliferation and transmission of antibiotic resistance genes (ARGs) in conventional biological systems. This study revealed that the introduction of reductive species (mainly H) by adding sulfite during UV irradiation process accelerated the decomposition rate of FLO, increasing from 0.1379 min-1 in the single UV photolytic system to 0.3375 min-1 in the UV/sulfite system. The enhanced photodecomposition in UV/sulfite system was attributed to the improved dehalogenation performance and additional removal of sulfomethyl group at the site of the benzene ring, which were the representative structures consisting of FLO antibacterial activity. Compared with single UV photolysis, UV/sulfite advanced reduction process saved the light energy requirement by 40 % for the evolutionary suppression of floR, and its corresponding class of ARGs in subsequent biotreatment system was controlled at the level of the negative group. Compared with UV/H2O2 and UV/persulfate systems, the decomposition rate of FLO in the UV/S system was the highest and preserved the corresponding carbon source of the coexisting organic compounds for the potential utilization of microbial metabolism in subsequent biotreatment process. These results demonstrated that UV/sulfite advanced reduction process could be adopted as a promising pretreatment option for the source prevention of representative ARGs proliferation of halogenated antibiotics in subsequent biotreatment process.

SAXS-guided unbiased coarse-grained Monte Carlo simulation for identification of self-assembly nanostructures and dimensions.

Recent studies have shown that solvated amphiphiles can form nanostructured self-assemblies called dynamic binary complexes (DBCs) in the presence of ions. Since the nanostructures of DBCs are directly related to their viscoelastic properties, it is important to understand how the nanostructures change under different solution conditions. However, it is challenging to obtain a three-dimensional molecular description of these nanostructures by utilizing conventional experimental characterization techniques or thermodynamic models. To this end, we combined the structural data from small angle X-ray scattering (SAXS) experiments and thermodynamic knowledge from coarse-grained Monte Carlo (CGMC) simulations to identify the detailed three-dimensional nanostructure of DBCs. Specifically, unbiased CGMC simulations are performed with SAXS-guided initial conditions, which aids us to sample accurate nanostructures in a computationally efficient fashion. As a result, an elliptical bilayer nanostructure is obtained as the most probable nanostructure of DBCs whose dimensions are validated by scanning electron microscope (SEM) images. Then, utilizing the obtained molecular model of DBCs, we could also explain the pH tunability of the system. Overall, our results from SAXS-guided unbiased CGMC simulations highlight that using potential energy combined with SAXS data, we can distinguish otherwise degenerate nanostructures resulting from the inherent ambiguity of SAXS patterns.