The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a ...broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson–Boltzmann analytical and a semi‐analytical solver, an optimized boundary element solver, a geometry‐based geometric flow solvation model, a graph theory‐based algorithm for determining pKa values, and an improved web‐based visualization tool for viewing electrostatics.
A new approach was designed to synthesize tin‐nanoparticles encapsulated in elastic hollow carbon spheres (TNHCs) with uniform size, in which tin nanoparticles with a diameter <100 nm were ...encapsulated in one thin hollow carbon sphere. The content of tin is up to over 70% by weight, andthe void volume inside the TNHCsis as high as 70–80%, which can accommodate the volume after expansion. This tin‐based nanocomposite exhibits a great potential as an anode materials for lithium‐ion batteries.
The SCN11A gene, encoded Nav1.9 TTX resistant sodium channels, is a main effector in peripheral inflammation related pain in nociceptive neurons. The role of SCN11A gene in the auditory system has ...not been well characterized. We therefore examined the expression of SCN11A in the murine cochlea, the morphological and physiological features of Nav1.9 knockout (KO) ICR mice.
Nav1.9 expression was found in the primary afferent endings beneath the inner hair cells (IHCs). The relative quantitative expression of Nav1.9 mRNA in modiolus of wild-type (WT) mice remains unchanged from P0 to P60. The number of presynaptic CtBP2 puncta in Nav1.9 KO mice was significantly lower than WT. In addition, the number of SGNs in Nav1.9 KO mice was also less than WT in the basal turn, but not in the apical and middle turns. There was no lesion in the somas and stereocilia of hair cells in Nav1.9 KO mice. Furthermore, Nav1.9 KO mice showed higher and progressive elevated ABR threshold at 16 kHz, and a significant increase in CAP thresholds.
These data suggest a role of Nav1.9 in regulating the function of ribbon synapses and the auditory nerves. The impairment induced by Nav1.9 gene deletion mimics the characters of cochlear synaptopathy.
Wireless power transfer (WPT) is the preferred charging method for electric vehicles (EVs) powered by battery and supercapacitor. In this paper, a novel WPT system with constant current charging ...capability for sightseeing car with supercapacitor storage is designed. First, an optimized magnetic coupler using ferrite cores and magnetic shielding structure is proposed to ensure stable power transfer and high efficiency. Compared with the traditional planar shape ferrite core coupler, the proposed magnetic coupler requires lesser ferrite material without degrading the performance of the WPT system. Second, the model of supercapacitor is applied to the WPT system and the relationship between equivalent load resistances of supercapacitor and charging time is analyzed in detail. Then, a Buck converter with proportional integral (PI) controller is implemented on the secondary side to maintain constant charging current for the variable load. Finally, the proposed design is verified by experiments. Constant charging current of 31.5 A across transfer distance of 15 cm is achieved. The peak transfer power and system efficiency are 2.86 kW and 88.05%, respectively.
Using a method optimized in hepatocellular carcinoma (HCC), we established patient‐derived xenograft (PDX) models with an increased take rate (42.2%) and demonstrated that FBS +10% dimethyl sulfoxide ...exhibited the highest tumor take rate efficacy. Among 254 HCC patients, 103 stably transplantable xenograft lines that could be serially passaged, cryopreserved and revived were established. These lines maintained the diversity of HCC and the essential features of the original specimens at the histological, transcriptome, proteomic and genomic levels. Tumor engraftment was associated with lack of encapsulation, poor tumor differentiation, large size and overexpression of cancer stem cell biomarkers, and was an independent predictor for overall survival and tumor recurrence after resection. To confirm the preclinical value of the PDX model in HCC treatment, several antitumor agents were tested in 16 selected PDX models. The results revealed a high degree of pharmacologic heterogeneity in the cohort, as well as heterogeneity to different agents in the same individual. The sorafenib responses observed between HCC patients and the corresponding PDXs were also consistent. After molecular characterization of the PDX models, we explored the predictive markers for sorafenib response and found that mitogen‐activated protein kinase kinase kinase 1 (MAP3K1) might play an important role in sorafenib resistance and sorafenib response is impaired in patients with MAP3K1 downexpression. Our results indicated that PDX models could accurately reproduce patient tumors biology and could aid in the discovery of new treatments to advance in precision medicine.
What's new?
Patient‐derived xenografts (PDX) models offer a promising preclinical tool. Here, the authors established the largest bank of hepatocellular carcinoma (HCC) PDX models with a high and stable tumor take rate that recapitulated the key clinical and molecular characteristics of primary tumors. The tumor take rate was associated with expression of cancer stem cell proteins, lack of tumor encapsulation, poor differentiation, advanced stage, overall survival, and time to recurrence in patients. The models were used to identify MAP3K1 expression as an indicator of patient response to sorafenib treatment. PDX models are valuable surrogates for HCC patients and could facilitate translational research.
Photocatalysis driven by solar energy is a feasible strategy to alleviate energy crises and environmental problems. In recent years, significant progress has been made in developing advanced ...photocatalysts for efficient solar‐to‐chemical energy conversion. Single‐atom catalysts have the advantages of highly dispersed active sites, maximum atomic utilization, unique coordination environment, and electronic structure, which have become a research hotspot in heterogeneous photocatalysis. This paper introduces the potential supports, preparation, and characterization methods of single‐atom photocatalysts in detail. Subsequently, the fascinating effects of single‐atom photocatalysts on three critical steps of photocatalysis (the absorption of incident light to produce electron‐hole pairs, carrier separation and migration, and interface reactions) are analyzed. At the same time, the applications of single‐atom photocatalysts in energy conversion and environmental protection (CO2 reduction, water splitting, N2 fixation, organic macromolecule reforming, air pollutant removal, and water pollutant degradation) are systematically summarized. Finally, the opportunities and challenges of single‐atom catalysts in heterogeneous photocatalysis are discussed. It is hoped that this work can provide insights into the design, synthesis, and application of single‐atom photocatalysts and promote the development of high‐performance photocatalytic systems.
Single‐atom catalysts (SACs) have the maximum atomic utilization, unique coordination environment, and electronic structure, which make them exhibit fascinating performance in the field of heterogeneous photocatalysis. This review summarizes the potential support, preparation, and characterization techniques of SACs. Notably, the unique properties of SACs in photocatalytic reaction and its latest research progress in energy conversion and environmental protection are discussed.
Genetic mutations and abnormal gene regulation are key mechanisms underlying tumorigenesis. Nucleosomes, which consist of DNA wrapped around histone cores, represent the basic units of chromatin. The ...fifth amino group (N
) of histone lysine residues is a common site for post-translational modifications (PTMs), and of these, acetylation is the second most common. Histone acetylation is modulated by histone acetyltransferases (HATs) and histone deacetylases (HDACs), and is involved in the regulation of gene expression. Over the past two decades, numerous studies characterizing HDACs and HDAC inhibitors (HDACi) have provided novel and exciting insights concerning their underlying biological mechanisms and potential anti-cancer treatments. In this review, we detail the diverse structures of HDACs and their underlying biological functions, including transcriptional regulation, metabolism, angiogenesis, DNA damage response, cell cycle, apoptosis, protein degradation, immunity and other several physiological processes. We also highlight potential avenues to use HDACi as novel, precision cancer treatments.
Photocatalytic hydrogen evolution can effectively alleviate the troublesome global energy crisis by converting solar energy into the chemical energy of hydrogen. In order to realize efficient ...hydrogen generation, a variety of semiconductor materials have been extensively investigated, including TiO2, CdS, g‐C3N4, metal‐organic frameworks (MOFs), and others. In recent years, to achieve higher photocatalytic performance and reach the level of large‐scale industrial applications, photocatalysts decorated with transition metal phosphides (TMPs) have shone brightly because of their low cost, stable physical and chemical properties, and substitution for precious metals of TMPs. This Review highlights the preparation methods and properties associated with photocatalysis of TMPs. Moreover, the H2 generation efficiency of photocatalysts loaded with TMPs and the roles of TMPs in catalytic systems are also studied systematically. Apart from being co‐catalysts, several TMPs can also serve as host catalysts to boost the activity of photocatalytic composites. Finally, the development prospects and challenges of TMPs are put forward, which is valuable for future researchers to expand the application of TMPs in photocatalytic directions and to develop more active photocatalytic systems.
H2 evolution: This Review highlights the preparation methods and properties of transition metal phosphides (TMPs). Moreover, the hydrogen evolution efficiency of photocatalysts loaded with TMPs and the roles of TMPs in catalytic systems are also studied systematically. In addition, several TMPs can also serve as host catalysts to boost the activity of photocatalytic composites. This work demonstrates the importance of TMPs in the photocatalytic conversion of solar energy into chemical energy.
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•Eu doping could enhance the SO2 resistance of Mn/TiO2 catalyst for SCR reaction.•The addition of Eu on Mn/TiO2 catalyst inhibited the formation of surface sulfate.•The SCR reaction ...(with SO2) over MnEu/TiO2 catalyst took place through L-H pathway.
Mn/TiO2 catalyst is a promising candidate for future utilization in low-temperature NH3-SCR reaction, but its bad resistance to SO2 is still a great challenge for practical application. In this study, Eu was successfully used as the additive to improve its resistance to SO2 under SCR conditions, while the pretreatment of Mn/TiO2 and MnEu/TiO2 catalyst by SO2 + O2 had a strong deactivation effect on them. In situ DRIFT study clarified that the deactivation of Mn/TiO2-S (SCR + SO2), Mn/TiO2-S (SO2 + O2) and MnEu/TiO2-S (SO2+O2) were mainly originated from the inhibited adsorption of NH3 and NOx species, as well as the formation of a large amount surface sulfate species on them, which had a strong blacking effect on the SCR reactions over the three catalysts via both E-R and L-H routes. After the addition of Eu, SCR reaction over MnEu/TiO2 catalyst with the existence of SO2 took place through L-H pathway, accompanied by the generation of less surface sulfate species, which brought about the excellent SO2 tolerance of MnEu/TiO2 catalyst under SCR conditions.
To understand and evaluate the thermomechanical property of Ti–6Al–4V alloy prepared by the 3D laser deposition technology, an uniaxial compression test was performed on cylindrical samples using an ...electronic universal testing machine and enhanced Hopkinson technique, over the range of strain rate from 0.001/s to 5000/s, and at initial temperatures from the room temperature to 1173K. The microstructure of the undeformed and deformed samples was examined through optical microscopy and the use of scanning electron microscope (SEM). The experimental results show the followings: (1) the anisotropy of the mechanical property of this alloy is not significant despite the visible stratification at the exterior surfaces; (2) initial defects, such as the initial voids and lack of fusion, are found in the microstructure and in the crack surfaces of the deformed samples, and they are considered as a major source of crack initiation and propagation; (3) adiabatic shear bands and shearing can easily develop at all selected temperatures for samples under compression; (4) the yield and ultimate strengths of this laser-deposited Ti–6Al–4V alloy are both lower than those of the Ti–6Al–4V alloy prepared by forging and electron beam melting, whereas both of its strengths are higher than those of a conventional grade Ti–6Al–4V alloy at high strain rate only. In addition to compression tests we also conducted tensile loading tests on the laser-deposited alloy at both low and high strain rates (0.1/s and 1000/s). There is significant tension/compression asymmetry in the mechanical response under high-strain-rate loading. It was found that the quasi-static tensile fracturing exhibits typical composite fracture characteristic with quasi-cleavages and dimples, while the high-strain-rate fracturing is characterized by ductile fracture behavior.
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