Ricekincaid1367

nt dependency, which triggers some problems in the parallelizability of the simulation. Numerical tests are performed to grasp some insights and guidelines for using this selection-criterion-based ASMD scheme. The presented selection-criterion-based multi-dimensional ASMD scheme follows the same perturbation network of the BAR-based method, and thus could be used in various Hamiltonian-variation cases.3D-printed biphasic calcium phosphate (BCP) scaffolds show great clinical application potential in bone tissue engineering; however, vascularization of the scaffold is a crucial step for bone regeneration and is still difficult to be controlled. To enhance scaffold vascularization, a novel bioactive scaffold loaded with platelet lysate/gelatin methacrylate (PL/GelMA) in a BCP scaffold was proposed for promoting vascularization. The PL/GelMA/BCP scaffold was successfully prepared via digital light processing (DLP) printing and filled with PL/GelMA to promote the vascularization effect. In vitro evaluation indicated that human umbilical vein endothelial cells (HUVECs) adhered well on the PL/GelMA/BCP scaffold, and cell proliferation was significantly promoted by coculture with the scaffold. Moreover, a variety of growth factors (GFs) in the PL were detected which were slowly released from the scaffold to modulate the cell behaviour and promote the formation of blood vessel-like structures. Co-culturing with the PL/GelMA/BCP scaffold upregulated the expression of angiogenesis-related genes in cells. In vitro results showed that a higher capillary formation was also observed in PL/GelMA/BCP scaffolds implanted subcutaneously on the back of the rats. These results indicated that the vascularization ability of BCP was enhanced by filling it with PL/GelMA. The PL/GelMA/BCP scaffold has the potential to promote vascularization in tissue engineering.With gradually increasing cost and shrinking crustal abundance for lithium ion batteries (LIBs), it is necessary to develop potassium ion batteries (PIBs) and explore suitable electrode materials for advanced PIBs. In this work, nanoscale BiOCl nanoparticles encapsulated in N-doped carbon nanotubes (BiOCl@N-CNTs) are designed and used as the anode material for K ion storage. The BiOCl@N-CNT composite is composed of BiOCl nanoparticles (≈ 5 nm) and N-doped carbon nanotubes. The ultralsmall BiOCl nanoparticles offer excellent electrochemical activity for K ion storage and short ion diffusion path for rapid reaction kinetics, while the outer layer of N-CNTs can effectively improve the conductivity and provide space to accommodate volume expansion. Due to this synergistic effect of small size and a highly conductive skeleton, the BiOCl@N-CNT composite delivers good rate capability and long-term cycling stability when evaluated as an anode for PIBs. The special structure of embedding ultrasmall active materials with high performance in highly conductive N-CNTs represents an effective way of improving the activity of the electrode material, facilitating ion/charge transfer, and alleviating volume change towards excellent energy storage technology.Carbon dots (CDs) have attracted extensive attention for their unique properties and promising applications in many fields. Many efforts have been made to improve the optical and physicochemical properties of CDs using an atomic doping strategy; however, the photoelectric properties of CD-based devices have been less studied and the photocurrent density is far from satisfactory for practical operation. see more Deep understanding of the doping effects on the electronic structure and photophysical properties of CDs is fundamental and essential for effectively improving the optical and photoelectrical performance of CD-based devices. Here, we have synthesized nitrogen (N) and phosphorus (P) co-doped CDs (N, P-CDs) through a one-step hydrothermal approach, and systematically investigated the effects of P-dopants on the improved optical and photoelectric properties of N, P-CDs. The introduction of P atoms into N-CDs significantly changes the electronic structure and extends the absorption spectral region, enhancing the light-harvesting ability of N, P-CDs. Meanwhile, the regulated carrier dynamics have been investigated using time-resolved fluorescence and transient absorption spectroscopy. We found that the carrier recombination was decreased with introducing P atoms, and the photogenerated electrons in the higher excited states could be efficiently transferred to the lowest excited state. Moreover, the photocurrent density of N, P-CDs was increased by twelve times compared with that of N-CDs. Therefore, the effective doping of P atoms can significantly regulate the electronic structure, optical properties, carrier dynamics and photoelectric conversion of N, P-CDs. The achieved broadband light-harvesting, good photoelectric properties and photostability of the as-prepared N, P-CDs demonstrate an important example of P-doping to improve the optical and photoelectrical properties of CD-based devices.Pt(II) alkylidene 1a has been reacted with terminal alkynes to afford ylide complexes 3a-d, resulting from electrophilic activation of the CC bond and its insertion into the platinacyclic fragment of 1a that contains the carbene functionality. DFT calculations indicate that the observed regioselectivity is determined by the nucleophilic attack of the alkyne to the alkylidene carbon.Octahedral Pt(IV) prodrugs are an effective way to combine cisplatin-like moieties and a second drug to obtain selective and stimuli responsive bifunctional antiproliferative compounds. Recently, two bifunctional Pt(IV) complexes have shown interesting in vitro and in vivo effects in glioblastoma, the most aggressive primary brain tumor. An interesting observation indicates that 4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid (rhein) can inhibit in vivo glioma tumor progression. Furthermore, a prodrug in which cisplatin was combined with two molecules of rhein showed a potency higher than that of cisplatin toward cisplatin-resistant lung carcinoma cells. However, the high lipophilicity of this type of complex affects their solubility and bioavailability. To overcome these limits, in the present work, three Pt(IV) derivatives were obtained by differently linking one molecule of rhein and one acetato ligand at the axial position to a cisplatin core. The complexes proved to be similar to or more potent than the parent cisplatin and rhein, and the reference drug temozolomide on two human glioblastoma cell lines (U87-MG and T98G). They retained their activity under hypoxia and caused a significant reduction in the motility of both cell lines, which can be related to their ability to inhibit MMP2 and MMP9 matrix metalloproteinases. Finally, physicochemical and computational studies indicated that these Pt(IV) derivatives are more prone than rhein to cross the blood-brain barrier.Asymmetric total synthesis of an acetate analogue of the endophytic unstable secondary metabolite bipolamide A has been achieved for the first time adopting a convergent approach. The key feature of this synthesis includes Evans's asymmetric ethylation, Wittig olefination, Takai olefination, stereoselective Grignard addition and intermolecular Heck coupling. This eventually developed a synthetic route of the rarely found branched amine bearing an acyloin moiety. Our synthesis finally established unambiguously the stereochemistry of the unassigned C-8 center of the naturally occurring unstable bipolamide A.The morphological response of two-dimensional curved elastic sheets to an isolated defect (dislocation/disclination) is investigated within the framework of Föppl-von Kármán shallow shell theory. The reference surface, obtained as a shell configuration in the absence of defect and external forces, accordingly has a finite non-zero curvature. The interaction of the defect with the curvature of the reference surface is emphasized through the problem of defect driven buckling of an elastic sheet. Detailed bifurcation diagrams, including the post-buckling deformation behaviour, are plotted for several combinations of defect types, reference curvatures, and boundary conditions. A pitchfork bifurcation is obtained when the reference surface is flat irrespective of the defect type and boundary condition. For curved reference surfaces there are some cases where the pitchfork bifurcation persists and others where it does not. The varied response demonstrates the rich interaction of the defects with the curvature of the reference surface.Advanced solid-state and liquid-state nuclear magnetic resonance (NMR) approaches have enabled high throughput information about functional groups and types of bonding in a variety of lignin fragments from degradation processes and laboratory synthesis. The use of quantum chemical (QM) methods may provide detailed insight into the relationships between NMR parameters and specific lignin conformations and their dynamics, whereas a rapid prediction of NMR properties could be achieved by combining QM with machine-learning (ML) approaches. In this study, we present the effect of conformations of β-O-4 linked lignin guaiacyl dimers on 13C and 1H chemical shifts while considering the thermal fluctuations of the guaiacyl dimers in water, ethanol and acetonitrile, as well as their binary 75 wt% aqueous solutions. Molecular dynamics and QM/MM simulations were used to describe the dynamics of guaiacyl dimers. The isotropic shielding of the majority of the carbon nuclei was found to be less sensitive toward a specific conformation than that of the hydrogen nuclei. The largest 1H downfield shifts of 4-6 ppm were established in the hydroxy groups and the rings in the presence of organic solvent components. The Gradient Boosting Regressor model has been trained on 60% of the chemical environments in the dynamics trajectories with the NMR isotropic shielding (σiso), computed with density-functional theory, for lignin atoms. The high efficiency of this machine-learning model in predicting the remaining 40% σiso(13C) and σiso(1H) values was established.We have developed a new three-component approach using ortho-alkynylbenzaldoximes involving the formation of a cyclic nitrone in the presence of Br2 or ICl for the synthesis of 1-aminoisoquinolines via cascade 6-endo-cyclization, 1,3-dipolar cycloaddition reaction with 2H-azirines, and ring-opening reaction sequences. The broad range of structurally diverse products, good to high yields, high atom-economy and high bond-formation efficiency make this method an attractive alternative for the synthesis of 1-aminoisoquinolines.Trophectoderm (TE) is the first epithelium that appears during mammalian embryogenesis, and is a polarized transporting single cell layer that comprises the wall of the blastocyst. Previous studies have revealed the functional roles of glucose (Gluc), fructose (Fruc), and glutamine (Gln), which play a positive role in porcine trophectoderm (pTr) cell proliferation and migration, suggesting the importance of nutrients for normal development of the conceptus and implantation. This work was conducted to test the hypothesis that glucosamine (GlcN), which is synthesized from Gln and Fruc-6-phosphate through the hexosamine biosynthesis pathway (HBP), can stimulate proliferation and sustain the barrier and anti-oxidative functions of pTr cells. Cells were treated with 0, 0.25, or 0.5 mmol L-1 GlcN in the presence or absence of adiquat (DQ) for the indicated time points. The results showed that 0.25 or 0.5 mmol L-1 GlcN stimulated pTr cell viability and DNA replication compared to the control group. The addition of 0.