Improvement in Dibenzofuran-Based Hole Transport Materials for Flexible Perovskite Solar Cells.

The π-conjugated system and the steric configuration of hole transport materials (HTMs) could greatly affect their various properties and the corresponding perovskite solar cells' efficiencies. Here, a molecular engineering strategy of incorporating different amounts of p-methoxyaniline-substituted dibenzofurans as π bridge into HTMs was proposed to develop oligomer HTMs, named mDBF, bDBF, and tDBF. Upon extending the π-conjugation of HTMs, their HOMO energy levels were slightly deepened, significantly increasing the thermal stability and hole mobility. The incorporation of p-methoxyaniline bridges built one or two additional triphenylamine propeller structures, resulting in a denser film. Here, the tDBF-based n-i-p flexible perovskite solar cells createdchampion efficiency, giving a power conversion efficiency of 19.46%. And the simple synthesis and purification process of tDBF contributed to its low manufacturing cost in the laboratory. This work provided a reference for the development of low-cost and efficient HTMs.

DSDP: A Blind Docking Strategy Accelerated by GPUs.

Virtual screening, including molecular docking, plays an essential role in drug discovery. Many traditional and machine-learning-based methods are available to fulfill the docking task. However, the traditional docking methods are normally extensively time-consuming, and their performance in blind docking remains to be improved. Although the runtime of docking based on machine learning is significantly decreased, their accuracy is still limited. In this study, we take advantage of both traditional and machine-learning-based methods and present a method, deep site and docking pose (DSDP), to improve the performance of blind docking. For traditional blind docking, the entire protein is covered by a cube, and the initial positions of ligands are randomly generated in this cube. In contrast, DSDP can predict the binding site of proteins and provide an accurate searching shape and initial positions for further conformational sampling. The sampling task of DSDP makes use of the score function and a similar but modified searching strategy of AutoDock Vina, accelerated by implementation in GPUs. We systematically compare its performance in redocking, blind docking, and virtual screening tasks with state-of-the-art methods, including AutoDock Vina, GNINA, QuickVina, SMINA, and DiffDock. In the blind docking task, DSDP reaches a 29.8% top-1 success rate (root-mean-squared deviation < 2 Å) on an unbiased and challenging test dataset with 1.2 s wall-clock computational time per system. Its performances on the DUD-E dataset and the time-split PDBBind dataset used in EquiBind, TANKBind, and DiffDock are also evaluated, presenting a 57.2 and 41.8% top-1 success rate with 0.8 and 1.0 s per system, respectively.

Warming Affects Bioconcentration and Bioaccumulation of Per- and Polyfluoroalkyl Substances by Pelagic and Benthic Organisms in a Water-Sediment System.

Warming and exposure to emerging global pollutants, such as per- and polyfluoroalkyl substances (PFAS), are significant stressors in the aquatic ecosystem. However, little is known about the warming effect on the bioaccumulation of PFAS in aquatic organisms. In this study, the pelagic organisms Daphnia magna and zebrafish, and the benthic organism Chironomus plumosus were exposed to 13 PFAS in a sediment-water system with a known amount of each PFAS at different temperatures (16, 20, and 24 °C). The results showed that the steady-state body burden (Cb-ss) of PFAS in pelagic organisms increased with increasing temperatures, mainly attributed to increased water concentrations. The uptake rate constant (ku) and elimination rate constant (ke) in pelagic organisms increased with increasing temperature. In contrast, warming did not significantly change or even mitigate Cb-ss of PFAS in the benthic organism Chironomus plumosus, except for PFPeA and PFHpA, which was consistent with declined sediment concentrations. The mitigation could be explained by the decreased bioaccumulation factor due to a more significant percent increase in ke than ku, especially for long-chain PFAS. This study suggests that the warming effect on the PFAS concentration varies among different media, which should be considered for their ecological risk assessment under climate change.

Differentially Charged Nanoplastics Induce Distinct Effects on the Growth and Gut of Benthic Insects (Chironomus kiinensis) via Charge-Specific Accumulation and Perturbation of the Gut Microbiota.

Nanoplastics (NPs), as an emerging contaminant, have usually been found charged in the environment, posing threats to aquatic animals. However, the underlying mechanisms governing the gut toxicity of differentially charged NPs to benthic insects are not well understood. In this study, the gut toxicity in larvae of Chironomus kiinensis exposed to negatively charged NPs (PS-COOH, 50 nm) and positively charged NPs (PS-NH2, 50 nm) at 0.1 and 1 g/kg was investigated through fluorescence imaging, histopathology, biochemical approaches, and 16S rRNA sequencing. The results showed that PS-NH2 caused more adverse effect on the larval growth performance and induced more severe oxidative stress, epithelial damage, and inflammatory responses in the gut than PS-COOH. The stronger impact caused by PS-NH2 was because the gut accumulated PS-NH2 more readily than PS-COOH for its negatively charged cell membrane. In addition, PS-NH2 were less agglomerated compared with PS-COOH, leading to an increased interaction with gut cell membranes and microbiota. Furthermore, alpha diversity and relative abundance of the keystone microbiota related to gut barrier and nutrient absorption were markedly lower exposed to PS-NH2 than PS-COOH, indirectly exacerbating stronger gut and growth damage. This study provides novel insights into the effect mechanisms underlying differentially charged NPs on benthic insects.

Dermal Uptake is an Important Pathway for the Bioconcentration of Hydrophobic Organic Compounds by Zebrafish (Danio rerio).

For bioconcentration of hydrophobic organic compounds (HOCs), most of studies assumed that fish absorb HOCs mainly through gills but often ignored the dermal uptake. In this study, deuterated polycyclic aromatic hydrocarbons (PAHs-d10, phenanthrene-d10, and pyrene-d10) and polychlorinated biphenyls (PCB-153) were selected to study whether zebrafish can absorb freely dissolved and dissolved organic matter (DOM)-associated HOCs through dermal uptake. The results showed that the freely dissolved PAHs and PCBs could directly enter the body of zebrafish through its skin. However, PAHs and PCB-153 associated with DOM (~ 10 kDa) could not enter zebrafish through the skin. When gill and dermal exposure coexisted, dermal uptake contributed 2.9 ~ 7.6% and 31.9 ~ 38.4% of PAHs and PCB-153 bioconcentration after exposure for 6 h, respectively. The present study demonstrates that dermal uptake is an important pathway for the bioconcentration of HOCs by fish, which should be considered when studying the toxicodynamics and toxicokinetics of HOCs in organisms.

Abdominal Oblique Internal and External Muscles Gap Colostomy for Lower Incidence of Parastomal Hernia and Higher Quality of Life: A Retrospective Cohort Study.

BACKGROUND: Parastomal hernia and fecal incontinence cause severe distress to the rectal cancer patients with stoma after abdominoperineal resection. We attempted a new colostomy technique through the gap between the abdominal oblique internal and external muscles to prevent parastomal hernia and improve quality of life. METHODS: This cohort study retrospectively examined clinical data from a total of 114 consecutive rectal cancer patients who underwent laparoscopic abdominoperineal resection in our center from March 2016 to March 2018 after propensity score matching. Group A included 57 patients who underwent colostomy through the gap between the abdominal oblique internal and oblique external muscles, while group B included 57 patients who underwent extraperitoneal colostomy. Patients' quality of life was evaluated using Fecal Incontinence Quality of Life (FIQL) Scale. RESULTS: Group A had a lower incidence of parastomal hernia (0% vs. 15.7%, p = 0.004) and higher quality of life, especially in lifestyle, coping/behavior and embarrassment domains (all p values < 0.05) than group B both during the follow-up period. The incidence of other outcomes did not differ between the groups. CONCLUSIONS: Colostomy through the gap between the abdominal oblique internal and oblique external muscle is a new technique showing both safety and effectiveness for preventing parastomal hernia and improving quality of life after laparoscopic abdominoperineal resection.

Activating Room-Temperature Phosphorescence of Organic Luminophores via External Heavy-Atom Effect and Rigidity of Ionic Polymer Matrix*.

Pure organic room-temperature phosphorescence (RTP) materials have attracted wide attention for their easy preparation, low toxicity, and applications in various fields like bioimaging and anti-counterfeiting. Developing phosphorescent systems with more universality and less difficulty in synthesis has long been the pursuit of materials scientists. By employing a polymeric quaternary ammonium salt with an ionic bonding matrix and heavy atoms, commercial fluorescent dyes are directly endowed with phosphorescence emission. In a single amorphous polymer, the external heavy-atom effect generates excited triplet states and the rigid polymer matrix stabilizes them. This study put forward a new general strategy to design and develop pure organic RTP materials starting from existing library of organic dyes without complicated chemical synthesis.

Tunable-Emission Amorphous Room-Temperature Phosphorescent Polymers Based on Thermoreversible Dynamic Covalent Bonds.

Pure organic room-temperature phosphorescence (RTP) materials are useful for photoelectric, biochemical devices, and bioimaging sensors. In the last few years, dynamic covalent chemistry has aroused substantial attention as it offers a way to create intelligent materials with feedback and response functions. Through a Diels-Alder reaction, a [4+2] cycloaddition reaction between dienes and dienophiles, three polymers were synthesized that can be reversibly transformed by thermally reversible dynamic covalent bonds. All polymers show decent RTP emission with different colors. For the poly-Br-An solid, the absolute phosphorescence quantum yield reaches up to 12 %. This study provides a new method for the rational design and synthesis of tunable-emission organic RTP materials via dynamic covalent bonds.

TMEM100 expression suppresses metastasis and enhances sensitivity to chemotherapy in gastric cancer.

The gene encoding transmembrane protein 100 (TMEM100) was first discovered to be transcribed by the murine genome. It has been recently proven that TMEM100 contributes to hepatocellular carcinoma and non-small-cell lung carcinoma (NSCLC). This study investigates the impact of TMEM100 expression on gastric cancer (GC). TMEM100 expression was remarkably downregulated in GC samples compared to the surrounding non-malignant tissues (p < 0.01). Excessive TMEM100 expression prohibited the migration and invasion of GC cells without influencing their growth. However, TMEM100 knockdown restored their migration and invasion potential. Additionally, TMEM100 expression restored the sensitivity of GC cells to chemotherapeutic drugs such as 5-fluouracil (5-FU) and cisplatin. In terms of TMEM100 modulation, it was revealed that BMP9 rather than BMP10, is the upstream modulator of TM3M100. HIF1α downregulation modulated the impact of TMEM100 on cell migration, chemotherapy sensitivity and invasion in GC cells. Eventually, the in vivo examination of TMEM100 activity revealed that its upregulation prohibits the pulmonary metastasis of GC cells and increases the sensitivity of xenograft tumors to 5-FU treatment. In conclusion, TMEM100 serves as a tumor suppressor in GC and could be used as a promising target for the treatment of GC and as a predictor of GC clinical outcome.

The status and characteristics of urinary stone composition in China.

OBJECTIVES: To explore characteristics of urinary stone composition in China, and determine the effects of gender, age, body mass index (BMI), stone location, and geographical region on stone composition. PATIENTS AND METHODS: We prospectively used Fourier-transform infrared spectroscopy to analyse stones from consecutive patients presenting with new-onset urolithiasis at 46 hospitals in seven geographical areas of China, between 1 June 2010 and 31 May 2015. Chi-squared tests and logistic regression analyses were used to determine associations between stone composition and gender, age, BMI, stone location, and geographical region. RESULTS: The most common stone constituents were: calcium oxalate (CaOx; 65.9%), carbapatite (15.6%), urate (12.4%), struvite (2.7%), and brushite (1.7%). CaOx and urate stones occurred more frequently in males, whereas carbapatite and struvite were more common in females (P < 0.01). CaOx and carbapatite were more common in those aged 30-50 and 20-40 years than in other groups. Brushite and struvite were most common amongst those aged <20 and >70 years. The detection rate of urate increased with age, whilst cystine decreased with age. Obese patients were more likely to have urate stones than carbapatite or brushite stones (P < 0.01). CaOx, carbapatite, brushite, and cystine stones were more frequently found in the kidney than other types, whereas urate and struvite were more frequent in the bladder (P < 0.01). Stone composition varied by geographical region. CONCLUSIONS: The most common stone composition was CaOx, followed by carbapatite, urate, struvite, and brushite. Stone composition differed significantly in patients grouped by gender, age, BMI, stone location, and geographical region.

Multicompartmental Toxicokinetic Modeling of Discrete Dietary and Continuous Waterborne Uptake of Two Polycyclic Aromatic Hydrocarbons by Zebrafish Danio rerio.

In the present study, we developed a multicompartmental toxicokinetic model for two polycyclic aromatic hydrocarbons (phenanthrene and anthracene) in their deuterated form (PAHs-d10) in zebrafish considering continuous waterborne uptake and discrete dietary uptake. We quantified the bioconcentration, bioaccumulation, and depuration of these two PAHs-d10 in zebrafish, and then estimated the kinetic parameters by fitting the model into the experimental data. The experimental and fitting results both showed that there was a peak concentration in each compartment of zebrafish after every dietary uptake, while the peak value depended on the ingestion amount of the PAH-d10 and varied among different compartments. The PAH-d10 amount in the blood reached 20-27% of the total amount bioaccumulated in zebrafish at steady-state, followed by skin (20-26%), and fillet (16-22%). The rank of PAH-d10 steady-state concentrations in each compartment showed inconsistency with its lipid contents, indicating that the distribution of the PAHs-d10 in zebrafish was not merely affected by the lipid content in each compartment, but also affected by their kinetics and biotransformation. This study suggests that discrete dietary uptake caused by intermittent food ingestion significantly affects the bioaccumulation of PAHs in fish. Further studies are needed to investigate such effect on other toxicants that are more resistant to biotransformation than PAHs in fish.

Whole-genome resequencing from bulked-segregant analysis reveals gene set based association analyses for the Vibrio anguillarum resistance of turbot (Scophthalmus maximus).

Many achievements have been made to develop quantitative trait loci (QTLs) and gene-associated single nucleotide polymorphisms (SNPs) to facilitate practical marker-assisted selection (MAS) in aquatic animals. However, the systematic studies of SNPs associated with extreme threshold traits were poor in populations lacking of parental genomic information. Coupling next generation sequencing with bulked segregant analysis (BSA) should allow identification of numerous associated SNPs with extreme phenotypes. In the present study, using combination of SNP frequency difference and Euclidean distance, we conducted linkage analysis of SNPs located in genes involved in immune responses, and identified markers associated with Vibrio anguillarum resistance in turbot (Scophthalmus maximus). A total of 221 SNPs was found as candidate SNPs between resistant and susceptible individuals. Among these SNPs, 35 loci located in immune related genes were genotyped in verification population and 7 of them showed significant association with V. anguillarum resistance in both alleles and genotypes (P < 0.05). Among these 7 genes, PIK3CA-like, CYLD, VCAM1, RhoB and RhoGEF are involved in PI3K/Akt/mTOR pathway and NF-κB pathway, which influence the efficiency of bacteria entering the host and inflammation. SNP-SNP interaction analysis was performed by generalized multifactor dimensionality reduction (GMDR). The combination of SNP loci in RhoB, PIK3CA-like and ADCY3 showed a significant effect on V. anguillarum resistance with the verification rate in the sequencing population up to 70.8%. Taken all, our findings demonstrated the feasibility of BSA-seq approach in identifying genes responsible for the extreme phenotypes and will aid in performing MAS in turbot.

[Shang Ring versus disposable circumcision suture device in the treatment of phimosis or redundant prepuce].

OBJECTIVE: To compare the clinical efficiency of Shang Ring with that of the disposable circumcision suture device (DCSD) in the treatment of phimosis or redundant prepuce. METHODS: From June 2013 to March 2015, we treated 320 patients with phimosis or redundant prepuce using Shang Ring (n=158) or DCSD (n=162). We compared the operation time, intra-operative blood loss, incision healing time, postoperative complications, postoperative satisfaction, and treatment cost between the two groups of patients. RESULTS: Comparison between the Shang Ring and DCSD groups showed that the operation time was (5.6±1.3) vs (5.4±1.2) min, intra-operative blood loss (1.2±0.8) vs (1.3±0.9) ml, postoperative delayed hemorrhage 3.16% (5/158) vs 4.32% (7/162), incision healing time (16.1±7.2) vs (7.5±2.3) d, wound infection 15.82% (25/158) vs 7.41% (12/162), 1-month postoperative incision edema 29.11% (46/158) vs 9.26% (15/162), overall postoperative satisfaction rate 63.92% (101/158) vs 90.12% (146/162), and treatment cost (1121.2±15.6) vs (2142.6±10.8) RMB ¥. There were statistically significant differences between the two groups in the latter five parameters (P<0.05 ), but not in the first three (P>0.05 ). CONCLUSIONS: The DSCD has an obvious superiority over Shang Ring for its relatively lower complication rate, shorter incision healing time, and better cosmetic appearance.

Photoaging of biodegradable nanoplastics regulates their toxicity to aquatic insects (Chironomus kiinensis) by impairing gut and disrupting intestinal microbiota.

Biodegradable plastic, a widely used ecofriendly alternative to conventional plastic, easily form nanoplastics (NPs) upon environmental weathering. However, the effects and underlying mechanisms governing the toxicity of photoaged biodegradable NPs to aquatic insects are not understood. In this study, we investigated the photoaging of polylactic acid nanoplastics (PLA-NPs, a typical biodegradable plastic) that were placed under xenon arc lamp for 50 days and 100 days and compared the toxicity of virgin and photoaged PLA-NPs to Chironomus kiinensis (a dominant aquatic insect). The results showed that photoaged PLA-NPs significantly decreased the body weight, body length and emergence rate of C. kiinensis. Additionally, photoaged PLA-NPs induced more severe gut oxidative stress, histological damage, and inflammatory responses than virgin PLA-NPs. Furthermore, the alpha diversity of gut microbiota was lower in photoaged PLA-NPs group than virgin PLA-NPs. The relative abundance of key gut bacteria related to intestinal barrier defense, immunity, and nutrient absorption was reduced more significantly in photoaged PLA-NPs group than virgin PLA, indirectly leading to stronger gut damage and growth reduction. A stronger impact of photoaged PLA-NPs on the gut and its microbiota occurred because photoaging reduced the size of NPs from 255.5 nm (virgin PLA) to 217.1 nm (PLA-50) and 182.5 nm (PLA-100), induced surface oxidation and enhancement of oxidative potential, and improved the stability of NPs, thereby exacerbating toxicity on the gut and its microbiota. This study provides insights into the effects of biodegradable NPs on aquatic insects and highlights the importance of considering biodegradable nanoplastic aging in risk assessments.

Adjuvant activity of cordycepin, a natural derivative of adenosine from Cordyceps militaris, on an inactivated rabies vaccine in an animal model.

Vaccination is the most feasible way of preventing rabies, an ancient zoonosis that remains a major public health concern globally. However, administration of inactivated rabies vaccination without adjuvants is always inefficient and necessitates four to five injections. In the current study, we explored the adjuvant characteristics of cordycepin, a major bioactive component of Cordyceps militaris, to boost immune responses against a commercially available rabies vaccine. We found that cordycepin could stimulate stronger phenotypic and functional maturation of dendritic cells (DCs). For animal experiments, mice were immunized 3 times with rabies vaccine in the presence or absence of cordycepin at 1-week interval. Analysis of T cell differentiation and serum antibody isotypes showed that humoral immunity was dominant with a Th2 biased immune response. These results were also supported by the raised ratio of follicular helper T cells (TFH) and germinal center B cells (GCB). Thus, titer of rabies virus neutralizing antibody (RVNAb) and rabies virus-specific memory B cells were both raised as a result. Furthermore, administration of cordycepin did not cause pathological phenomena or body weight loss. The findings indicate that cordycepin could be used as a promising adjuvant for rabies vaccines to get a higher range of protection without any side effects.

Bioconcentration of polycyclic aromatic hydrocarbons in different tissues of zebrafish (Danio rerio) investigated with PBTK model.

Due to the lipophilicity, polycyclic aromatic hydrocarbons (PAHs) are easily accumulated in fish. However, the research on PAH bioaccumulation process in different fish tissues and the relevant effect mechanisms are still deficient. The bioconcentration of PAHs (phenanthrene, anthracene, fluoranthene, and pyrene) in different zebrafish tissues (skin, fish muscle, gill, digestive tract, liver, gonad, and residual) was studied. It was found that there was a difference in the PAH concentrations in different zebrafish tissues. Compared with other tissues, the PAH concentration was highest in the skin and lowest in the fish muscle. For example, the steady-state concentration of phenanthrene in the skin was nearly five times higher than that in the muscle. PAH distribution was related with the lipid contents in different zebrafish tissues; however, the correlation was not significant (p > 0.05), indicating that the lipid content was not the determining factor for the PAH distribution. The distribution was also affected by the bioconcentration kinetics of PAHs in different zebrafish tissues, and the PAH hydrophobic properties. In addition, the physiological based toxicokinetic (PBTK) model showed good performance in predicting PAH internal concentrations, and it may be used to predict the concentrations of PAHs in different fish tissues in future.

Imatinib induces ferroptosis in gastrointestinal stromal tumors by promoting STUB1-mediated GPX4 ubiquitination.

Imatinib (IM) has significantly improved the prognosis of gastrointestinal stromal tumor (GIST) patients, but some patients still have primary resistance to IM, and approximately half of patients develop acquired drug resistance within 2 years of treatment, necessitating exploration of new treatment strategies. Targeting ferroptosis as a novel approach to tumor treatment has gained attention. Yet, there is limited research on ferroptosis in GIST, and the underlying mechanism remains unclear. In this study, we revealed that IM increased lipid reactive oxygen species and intracellular Fe2+ levels, and decreased glutathione levels in GIST. This effect could be partially inhibited by Ferrostatin-1. Additionally, knocking down STUB1 and overexpressing GPX4 reversed the IM-induced ferroptosis effect. Moreover, STUB1 was identified as a novel E3 ubiquitin ligase of GPX4, promoting the ubiquitination at site K191 of GPX4. The combination of the GPX4 inhibitor RSL3 and IM synergistically induces ferroptosis, inhibiting GIST proliferation both in vivo and in vitro. Furthermore, STUB1 and GPX4 expression serve as independent prognostic factors for GIST. In conclusion, This study is the first to demonstrate that IM induces ferroptosis by promoting STUB1-mediated GPX4 ubiquitination in GIST, and the combination of RSL3 and IM emerges as a promising therapeutic strategy for GIST.

COLEC12 Promotes Tumor Progression and Is Correlated With Poor Prognosis in Gastric Cancer.

PURPOSE: Collectin subfamily member 12, a transmembrane scavenger receptor C-type lectin, is aberrantly expressed in various cancers. However, its physiological role in gastric cancer remains somewhat unclear. This study aimed to investigate the Collectin subfamily member 12 expression pattern in human gastric cancer and its role in gastric cancer progression. METHODS: The Kaplan-Meier method was used for survival analysis. The univariate and multivariate Cox proportional hazards regression models were used to identify independent predictors for progression-free survival and overall survival. The effects of Collectin subfamily member 12 on gastric cancer cell proliferation, migration, invasion, and apoptosis were detected through the cell counting kit-8 assay, colony formation assay, wound healing assay, transwell assay, and flow cytometry analysis, respectively. Additionally, the correlation between Collectin subfamily member 12 expression and immune cell infiltration was analyzed through bioinformatics. RESULTS: Collectin subfamily member 12 was highly expressed in advanced gastric cancer (T3-T4, pathologic stage III-IV). High Collectin subfamily member 12 expression was correlated with a worse progression-free survival and overall survival in the gastric cancer patients. In vitro, cell line studies revealed that Collectin subfamily member 12 promoted gastric cancer cell proliferation, migration, and invasion and inhibited gastric cancer cell apoptosis. The bioinformatics analysis further demonstrated that the Collectin subfamily member 12 expression level positively correlated with infiltration of several immune cells, such as M2 macrophages, dendritic cells, neutrophils, and regulatory T cells, suggesting that Collectin subfamily member 12 may also play a role in suppressing tumor immune response in gastric cancer. CONCLUSIONS: Collectin subfamily member 12 was identified as a novel predictive marker and target for the clinical treatment of gastric cancer.

Bioavailability of micro/nanoplastics and their associated polycyclic aromatic hydrocarbons to Daphnia Magna: Role of ingestion and egestion of plastics.

Aquatic ecosystems are ubiquitously polluted and deteriorated by micro/nanoplastics (MPs/NPs) and their associated contaminants. However, the bioavailability of MPs/NPs and their associated hydrophobic organic contaminants (HOCs) remains largely unknown. This study employs passive dosing systems to study the bioavailability of differently-sized MPs (3 and 20 µm)/NPs (80 nm) and their associated polycyclic aromatic hydrocarbons (PAHs) to Daphnia magna, a model species in aquatic ecosystem. At constant concentrations of freely dissolved PAHs, the presence of MPs/NPs raises the immobilization of D. magna to 71.1-80.0 %, far higher than their counterparts caused by PAHs (24.4 %) or MPs (20.0-24.4 %)/NPs (15.5 %). It demonstrates that the MPs/NPs-associated PAHs are bioavailable, acting as a key contributor (37.1-50.0 %) for the overall immobilization. Interestingly, although the immobilization of D. magna caused by MPs is higher than NPs, the bioavailability of MPs/NPs-associated PAHs declines with plastic size. Such a trend is due to the fact that MPs are actively ingested but hardly egested; while NPs are passively ingested and rapidly egested, leading to a continuous and higher accessibility of NPs-associated PAHs to D. magna. These findings clarify an integrated role of ingestion and egestion in controlling the bioavailability of MPs/NPs and their associated HOCs. Further, this study suggests that MPs/NPs-associated HOCs should be primarily concerned in chemical risk assessment in aquatic ecosystem. Accordingly, both ingestion and egestion of MPs/NPs by aquatic species should be addressed in future studies.

Artificial Intelligence Enhanced Molecular Simulations.

Molecular simulations, which simulate the motions of particles according to fundamental laws of physics, have been applied to a wide range of fields from physics and materials science to biochemistry and drug discovery. Developed for computationally intensive applications, most molecular simulation software involves significant use of hard-coded derivatives and code reuse across various programming languages. In this Review, we first align the relationship between molecular simulations and artificial intelligence (AI) and reveal the coherence between the two. We then discuss how the AI platform can create new possibilities and deliver new solutions to molecular simulations, from the perspective of algorithms, programming paradigms, and even hardware. Rather than focusing solely on increasingly complex neural network models, we introduce various concepts and techniques brought about by modern AI and explore how they can be transacted to molecular simulations. To this end, we summarized several representative applications of molecular simulations enhanced by AI, including from differentiable programming and high-throughput simulations. Finally, we look ahead to promising directions that may help address existing issues in the current framework of AI-enhanced molecular simulations.