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.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
Cobalt selenide has been proposed to be an effective low‐cost electrocatalyst toward the oxygen evolution reaction (OER) due to its well‐suited electronic configuration. However, pure cobalt selenide ...has by far still exhibited catalytic activity far below what is expected. Herein, this paper for the first time reports the synthesis of new monoclinic Co3Se4 thin nanowires on cobalt foam (CF) via a facile one‐pot hydrothermal process using selenourea. When used to catalyze the OER in basic solution, the conditioned monolithic self‐supported Co3Se4/CF electrode shows an exceptionally high catalytic current of 397 mA cm−2 at a low overpotential (η) of 320 mV, a small Tafel slope of 44 mV dec−1, a turnover frequency of 6.44 × 10−2 s−1 at η = 320 mV, and excellent electrocatalytic stability at various current densities. Furthermore, an electrolyzer is assembled using two symmetrical Co3Se4/CF electrodes as anode and cathode, which can deliver 10 and 20 mA cm−2 at low cell voltages of 1.59 and 1.63 V, respectively. More significantly, the electrolyzer can operate at 10 mA cm−2 over 3500 h and at 100 mA cm−2 for at least 2000 h without noticeable degradation, showing extraordinary operational stability.
Thin Co3Se4 nanowires are grown on porous Co foam (CF) via hydrothermal selenization, forming an integrated Co3Se4/CF electrode, which exhibits outstanding catalytic performance for oxygen evolution with a high current of 397 mA cm‐2 at an overpotential of 320 mV. An electrolyzer comprising two symmetrical Co3Se4/CF can operate at 10 mA cm−2 under 1.59 V over 3500 h without degradation.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
A 3D porous sulfur/graphene@g‐C3N4 (S/GCN) hybrid sponge, which can be directly applied as a free‐standing cathode for Li–S batteries, is realized via a microemulsion assisted assembly approach. In ...this strategy, the interior oil emulsion droplets serve as soft templates to form pores to accommodate sulfur and the hydrophilic GCN stacks around oil droplets to assemble into a crosslinked 3D network. Through this microemulsion encapsulation route, S/GCN cathodes with a sulfur loading as high as 82 wt% can be achieved. Furthermore, the enriched N‐sites in GCN macropores offer numerous adhesion sites for polysulfides, realizing a “physical‐chemical” dual‐confinement for polysulfides from diffusion. Moreover, the robust and highly porous 3D graphene frameworks render efficient electron/Li+ transport pathways for fast kinetics as well as good structure integrity. Consequently, in comparison to the conventional G‐sponge/Li2Sn catholyte system, S/GCN delivers a higher specific capacity, superior high‐rate capability (612 mA h g−1 at 10 C), and alleviated anode corrosion issues. Particularly, an energy density as high as 1493 W h kg−1 (calculated on the total weight of the cathode) and an extremely low capacity fading rate of 0.017% per cycle over 800 cycles at 0.3 C are achieved.
Oil‐in‐water microemulsion assembly of 3D porous S/graphene@C3N4 (S/GCN) sponge is proposed as a free‐standing cathode for Li–S batteries. The oil emulsions serve as templates for macropores to accommodate sulfur, while the GCN stacks around oil droplets to assemble into interlinked 3D network. The S/GCN exhibits superior high‐rate capability (612 mA h g−1 at 10 C) and stable long‐term cycling over 800 cycles.
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FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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.
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DOBA, IZUM, KILJ, NUK, PILJ, PNG, SAZU, SIK, UILJ, UKNU, UL, UM, UPUK
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.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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.
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BFBNIB, FZAB, GIS, IJS, KILJ, NLZOH, NUK, OILJ, SBCE, SBMB, UL, UM, UPUK
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