A coarse-grained study on mechanical behaviors of diamond-like carbon based on machine learning.

Diamond-like carbon (DLC) films have broad application potential due to their high hardness, high wear resistance, and self-lubricating properties. However, considering that DLC films are micron-scale, neither finite element methods nor macroscopic experiments can reveal their deformation and failure mechanisms. Here we propose a coarse-grained molecular dynamics (CGMD) approach which expands the capabilities of molecular dynamics simulations to uniaxial tensile behavior of DLC films at a higher scale. The Tersoff potential is modified by high-throughput screening calculations for CGMD. Given this circumstance, machine learning (ML) models are employed to reduce the high-throughput computational cost by 86%, greatly improving the efficiency of parameter optimization in second- and fourth-order CGMD. The final obtained coarse-grained tensile curves fit well with that of the all-atom curves, showing that the ML-based CGMD method can investigate DLC films at higher scales while saving a large number of computational resources, which is important for promoting the research and production of high-performance DLC films.

MACF1, versatility in tissue-specific function and in human disease.

Spectraplakins are a family of evolutionarily conserved gigantic proteins and play critical roles in many cytoskeleton-related processes. Microtubule actin crosslinking factor 1 (MACF1) is one of the most versatile spectraplakin with multiple isoforms. As a broadly expressed mammalian spectraplakin, MACF1 is important in maintaining normal functions of many tissues. The loss-of-function studies using knockout mouse models reveal the pivotal roles of MACF1 in embryo development, skin integrity maintenance, neural development, bone formation, and colonic paracellular permeability. Mutation in the human MACF1 gene causes a novel myopathy genetic disease. In addition, abnormal expression of MACF1 is associated with schizophrenia, Parkinson's disease, cancer and osteoporosis. This demonstrates the crucial roles of MACF1 in physiology and pathology. Here, we review the research advances of MACF1's roles in specific tissue and in human diseases, providing the perspectives of MACF1 for future studies.

Synthesis and bioactivities of Phenazine-1-carboxylic acid derivatives based on the modification of PCA carboxyl group.

Phenazine-1-carboxylic acid (PCA) as a natural product widely exists in microbial metabolites of Pseudomonads and Streptomycetes and has been registered for the fungicide against rice sheath blight in China. To find higher fungicidal activities compounds and study the effects on fungicidal activities after changing the carboxyl group of PCA, we synthesized a series of PCA derivatives by modifying the carboxyl group of PCA and their structures were confirmed by 1H NMR and HRMS. Most compounds exhibited significant fungicidal activities in vitro. In particular, compound 6 exhibited inhibition effect against Rhizoctonia solani with EC50 values of 4.35mg/L and compound 3b exhibited effect against Fusarium graminearum with EC50 values of 8.30mg/L, compared to the positive control PCA with its EC50 values of 7.88mg/L (Rhizoctonia solani) and 127.28mg/L (Fusarium graminearum), respectively. The results indicated that the carboxyl group of PCA could be modified to be amide group, acylhydrazine group, ester group, methyl, hydroxymethyl, chloromethyl and ether group etc. And appropriate modifications on carboxyl group of PCA were useful to extend the fungicidal scope.

Novel carboxymethyl chitosan-graphene oxide hybrid particles for drug delivery.

We describe an electrostatic droplet generation method to prepare a novel carboxymethyl chitosan-graphene oxide hybrid particles for delivery purpose. Under an adjustable electrostatic field, graphene oxide and carboxymethyl chitosan mixed solution was sprayed as uniform micro-droplets, which were solidified as particles in CaCl2 solution. Such hybrid particles are wished to have excellent stability in saline solution, and better delivery properties than pristine carboxymethyl chitosan particles. The effects of micro-droplets generation conditions on particles formation were systematically investigated. At conditions of 40 mg/ml of carboxymethyl chitosan, 2 mg/ml of graphene oxide, 3 ml/h of feed speed, electrostatic field parameters was 9 kV and 20 cm, uniformly sized carboxymethyl chitosan-graphene oxide particles in the diameter range of 250-300 µm was successfully prepared. In NaCl saline, these particles could maintain stable for at least a week, while pristine carboxymethyl chitosan particles quickly collapsed within an hour. The results of loading experiments showed that carboxymethyl chitosan-graphene oxide particles could effectively adsorb gatifloxacin, ofloxacin, bovine serum albumin, lysozyme, doxorubicin hydrochloride. And gatifloxacin was chosen as a model drug to study the exact effect of graphene oxide content on the loading and release properties. In 40:2 group, the highest loading capacity of 0.45 ± 0.19 mg/mg was achieved, and also a good sustained release was available. Above all, we believed that carboxymethyl chitosan-graphene oxide particles as a versatile carrier, has great potential in Medicine and Pharmacy.

Generation and scanning of Airy beams array by combining multiphase patterns.

The method of superimposing multiple phase patterns to generate and deflect multi Airy beams is proposed in this paper. A Dammann grating and an optimized splitting grating are superimposed, respectively, with an Airy cubic phase pattern to generate an array of 4×4 equal-space Airy beams. By adding a deflection grating to the superimposed phase patterns, the transverse self-accelerated Airy beams array can be deflected arbitrarily in two-dimensional plane. The impacts of superimposed phase patterns on the transverse acceleration and size of main lobe of Airy beams in array are discussed in this paper. Meanwhile, the accuracy of the steering method and the impact of the phase modulation depth on the size of the Airy beams are introduced.

Graphene Enhances the Loading Capacity and Lubrication Performance of Ionic Liquids: A Molecular Dynamics Study.

Ionic liquid (IL) combined with graphene additives have garnered extensive attention in the field of high-performance lubricating materials. However, the ambiguous mechanism of graphene influencing the load-carrying and anti-wear capacity of ILs needs further study. In this work, friction simulation shows that adding graphene causes friction coefficient to reduce by up to 88% compared with pure ILs, but lubrication performance is lost due to the destruction of graphene under high stress. Meanwhile, multilayer graphene has better friction-reducing performance and friction durability as compared to the monolayer structure, which is attributed to the easy-shear property and the reduction in the percentage of high tensile stress sites in multilayer graphene structure. In addition, it was found that excessively thick ILs film would form a three-body abrasive wear structure with graphene, which accelerated the structural destruction of graphene and caused a decline in its tribological properties. It is believed these findings can be valuable for designing of high-performance lubricating oil for practical engineering.

SUFU suppresses ferroptosis sensitivity in breast cancer cells via Hippo/YAP pathway.

Ferroptosis is a new kind of regulated cell death that is characterized by highly iron-dependent lipid peroxidation. Cancer cells differ in their sensitivity to ferroptosis. Here we showed that the Suppressor of fused homolog (SUFU), a critical component in Hedgehog signaling, regulates ferroptosis sensitivity of breast cancer cells. Ectopic SUFU expression suppressed, whereas depletion of SUFU enhanced the sensitivity of breast cancer cells to RSL3-triggered ferroptosis through deregulation of ACSL4. Moreover, SUFU depletion promoted the activation of Yes-associated protein (YAP), thereby increasing the expression of ACSL4. Mechanistically, SUFU is associated with LATS1. Deletion of a region comprising residues 174-385 in SUFU disrupted SUFU binding to LATS1, thus abrogating SUFU-mediated downregulation of the YAP-ACSL4 axis and sensitivity to ferroptosis. Noteworthy, we showed that vincristine downregulated SUFU, thus increasing breast cancer cell sensitivity to RSL3 in vitro and in vivo. Together, our findings uncover SUFU as a novel regulator in ferroptosis sensitivity.

Evaluation of different 16S rRNA gene V regions for exploring bacterial diversity in a eutrophic freshwater lake.

Massive partial sequencing of 16S rRNA genes has become the predominant tool used for studying microbial ecology. However, determining which hypervariable regions and primer sets should be used for screening microbial communities requires extensive investigation if controversial results are to be avoided. Here, the performances of different variable regions of the 16S rRNA gene on bacterial diversity studies were evaluated in silico with respect to the SILVA non-redundant reference database (SILVA SSU Ref 123NR), and subsequently verified using samples from Lake Taihu in China, a eutrophic lake. We found that the bacterial community composition results were strongly impacted by the different V regions. The results show that V1-V2 and V1-V3 regions were the most reliable regions in the full-length 16S rRNA sequences, while most V3 to V6 regions (including V3, V4, V3-V4, V5, V4-V5, V6, V3-V6, V4-V6, and V5-V6) were more closely aligned with the SILVA SSU Ref 123NR database. Overall, V4 was the most prominent V region for achieving good domain specificity, higher coverage and a broader spectrum in the Bacteria domain, as confirmed by the validation experiments. S-D-Bact-0564-a-S-15/S-D-Bact-0785-b-A-18 is, therefore, a promising primer set for surveying bacterial diversity in eutrophic lakes.

Microbial profiles of a drinking water resource based on different 16S rRNA V regions during a heavy cyanobacterial bloom in Lake Taihu, China.

Understanding of the bacterial community structure in drinking water resources helps to enhance the security of municipal water supplies. In this study, bacterial communities were surveyed in water and sediment during a heavy cyanobacterial bloom in a drinking water resource of Lake Taihu, China. A total of 325,317 high-quality sequences were obtained from different 16S ribosomal RNA (rRNA) regions (V3, V4, and V6) using the Miseq sequencing platform. A notable difference was shown between the water and sediment samples, as predominated by Cyanobacteria, Proteobacteria, and Actinobacteria in the water and Proteobacteria, Chloroflexi, and Verrucomicrobia in the sediment, respectively. The LD12 family dominated the water surface and was tightly associated with related indicators of cyanobacterial propagation, indicating involvement in the massive proliferation of cyanobacterial blooms. Alternatively, the genus Nitrospira dominated the sediment samples, which indicates that nitrite oxidation was very active in the sediment. Although pathogenic bacteria were not detected in a large amount, some genera such as Mycobacterium, Acinetobacter, and Legionella were still identified but in very low abundance. In addition, the effects of different V regions on bacterial diversity survey were evaluated. Overall, V4 and V3 were proven to be more promising V regions for bacterial diversity survey in water and sediment samples during heavy water blooms in Lake Taihu, respectively. As longer, cheaper, and faster DNA sequencing technologies become more accessible, we expect that bacterial community structures based on 16S rRNA amplicons as an indicator could be used alongside with physical and chemical indicators, to conduct comprehensive assessments for drinking water resource management.