N,N′-p-Phenyl­enediisonicotinamide monohydrate

The organic mol­ecule of the title compound, C18H14N4O2·H2O, lies on a center of inversion located at the centre of the central phenyl­ene ring. There are two half-molecules in the asymmetric unit. In the crystal, the mol­ecules are linked through by N—H⋯O and O—H⋯N hydrogen bonds involving the water mol­ecule, forming a layer structure. The layers inter­act by π–π inter­actions between the aromatic rings

mtDNA-Specific Ultrasensitive Near-Infrared Fluorescent Probe Enables the Differentiation of Healthy and Apoptotic Cells

Mitochondrial DNA (mtDNA) as a class of important genetic material is easily damaged, which can result in a series of metabolic diseases, hereditary disease, and so on. mtDNA is an ultrasensitive indicator for the health of living cells due to the extremely short physiological response time of mtDNA toward damage (ca. 5.0 min). Therefore, the development of specific ultrasensitive fluorescent probes that can in real-time monitor mtDNA in vivo are of great value. With this research, we developed a near-infrared twisted intramolecular charge transfer (TICT) fluorescent probe YON. YON is a thread-like molecule with an A-π-D-π-A structure, based on the dicyanoisophorone fluorophore. The molecular design of YON enabled the specific binding with dsDNA (binding constant (K) = 8.5 × 105 M-1) within 1.3 min. And the appropriate water-oil amphiphilicity makes YON significantly accumulate in the mitochondria, enabling the specific binding to mtDNA. The fluorescence intensity at 640 nm of YON enhanced linearly with increasing concentrations of mtDNA. Dicyanoisophorone as the strong electron-withdrawing group that was introduced into both ends of the molecule resulted in YON being a classic quadrupole, so it could ultrasensitively detect trace mtDNA. The minimum detection limit was 71 ng/mL. Moreover, the large Stokes shift (λex = 435 nm, λem = 640 nm) makes YON suitable for "interference-free"imaging of mtDNA. Therefore, YON was used to monitor trace changes of mtDNA in living cells; more importantly, it could be used to evaluate the health of cells by monitoring microchanges of mtDNA, enabling the ultrasensitive evaluation of apoptosis. </p

Seasonal variations of C-1-C-4 alkyl nitrates at a coastal site in Hong Kong: Influence of photochemical formation and oceanic emissions

Five C-1-C-4 alkyl nitrates (RONO2) were measured at a coastal site in Hong Kong in four selected months of 2011 and 2012. The total mixing ratios of C-1-C-4 RONO2 (Sigma 5RONO2) ranged from 15.4 to 143.7 pptv with an average of 65.9 +/- 33.0 pptv. C-3-C-4 RONO2 (2-butyl nitrate and 2-propyl nitrate) were the most abundant RONO2 during the entire sampling period. The mixing ratios of C-3-C-4 RONO2 were higher in winter than those in summer, while the ones of methyl nitrate (MeONO2) were higher in summer than those in winter. Source analysis suggests that C-2-C-4 RONO2 were mainly derived from photochemical formation along with biomass burning (58.3-71.6%), while ocean was a major contributor to MeONO2 (53.8%) during the whole sampling period. The photochemical evolution of C-2-C-4 RONO2 was investigated, and found to be dominantly produced by the parent hydrocarbon oxidation. The notable enrichment of MeONO2 over C-3-C-4 RONO2 was observed in a summer episode when the air masses originating from the South China Sea (SCS) and MeONO2 was dominantly derived from oceanic emissions. In order to improve the accuracy of ozone (O-3) prediction in coastal environment, the relative contribution of RONO2 from oceanic emissions versus photochemical formation and their coupling effects on O-3 production should be taken into account in future studies. (C) 2017 Elsevier Ltd. All rights reserved

Layer-by-layer phase transformation in Ti3_3O5_5 revealed by machine learning molecular dynamics simulations

Reconstructive phase transitions involving breaking and reconstruction of primary chemical bonds are ubiquitous and important for many technological applications. In contrast to displacive phase transitions, the dynamics of reconstructive phase transitions are usually slow due to the large energy barrier. Nevertheless, the reconstructive phase transformation from $\beta$- to $\lambda$-Ti$_3$O$_5$ exhibits an ultrafast and reversible behavior. Despite extensive studies, the underlying microscopic mechanism remains unclear. Here, we discover a kinetically favorable in-plane nucleated layer-by-layer transformation mechanism through metadynamics and large-scale molecular dynamics simulations. This is enabled by developing an efficient machine learning potential with near first-principles accuracy through an on-the-fly active learning method and an advanced sampling technique. Our results reveal that the $\beta$-$\lambda$ phase transformation initiates with the formation of two-dimensional nuclei in the $ab$-plane and then proceeds layer-by-layer through a multistep barrier-lowering kinetic process via intermediate metastable phases. Our work not only provides important insight into the ultrafast and reversible nature of the $\beta$-$\lambda$ transition, but also presents useful strategies and methods for tackling other complex structural phase transitions.Comment: 26 pages,23 figures (including Supporting Information

A novel bacterium-like particles platform displaying antigens by new anchoring proteins induces efficacious immune responses

Bacterium-like particles (BLP) are the peptidoglycan skeleton particles of lactic acid bacteria, which have high safety, mucosal delivery efficiency, and adjuvant effect. It has been widely used in recent years in the development of vaccines. Existing anchoring proteins for BLP surfaces are few in number, so screening and characterization of new anchoring proteins are necessary. In this research, we created the OACD (C-terminal domain of Escherichia coli outer membrane protein A) to serve as an anchoring protein on the surface of BLP produced by the immunomodulatory bacteria Levilactobacillus brevis 23017. We used red fluorescent protein (RFP) to demonstrate the novel surface display system’s effectiveness, stability, and ability to be adapted to a wide range of lactic acid bacteria. Furthermore, this study employed this surface display method to develop a novel vaccine (called COB17) by using the multi-epitope antigen of Clostridium perfringens as the model antigen. The vaccine can induce more than 50% protection rate against C. perfringens type A challenge in mice immunized with a single dose and has been tested through three routes. The vaccine yields protection rates of 75% for subcutaneous, 50% for intranasal, and 75% for oral immunization. Additionally, it elicits a strong mucosal immune response, markedly increasing levels of specific IgG, high-affinity IgG, specific IgA, and SIgA antibodies. Additionally, we used protein anchors (PA) and OACD simultaneous to show several antigens on the BLP surface. The discovery of novel BLP anchoring proteins may expand the possibilities for creating mucosal immunity subunit vaccines. Additionally, it may work in concert with PA to provide concepts for the creation of multivalent or multiple vaccines that may be used in clinical practice to treat complex illnesses

Thermal design and simulation of the collector for 140GHz megawatt-class gyrotron on ITER

Thermal co-simulation for the collector of a 140GHz, 1MW gyrotron is achieved in this paper. Thermal losses due to the particle collision in collector from the CST Particle Studio are directly applied to the thermal analysis by the CST Multi-Physics Studio. The convective heat transfer coefficient of copper with different water flow rate has been discussed. In the simulation, the maximum temperature in the collector changes from 419°C to 245°C, which is achieved respectively at the water flow rates from 5m/s to 15m/s. The thermal deformation caused by different temperature distribution in the collector changes from 0.551mm to 0.253mm, which provides physical analysis for the collector

Modal Decoupled Dynamics Feed-Forward Active Force Control of Spatial Multi-DOF Parallel Robotic Manipulator

According to the parallel mechanism theory, this paper proposes a novel intelligent robotic spine brace for the treatment of scoliosis. Nevertheless, this type of parallel mechanism has the following disadvantages: strong dynamic coupling in task space or joint space, adverse effect of system’s gravity, and lower response frequency in roll and pitch orientations, which seriously affect the performance of the system. In order to solve those boring problems, this paper presents a novel active force control structure, modal space dynamic feed-forward (MSDF) force control strategy. Besides, this paper expresses the intelligent robotic brace system model including the dynamic and kinematic models and the electric actuator model with Kane strategy. The stability of the intelligent system with the novel control strategy is proved. In order to evaluate the performance of the presented MSDF force control method, this paper builds the parallel mechanism experimental platform. It can be seen from experimental results that the proposed motion control method solves these boring problems well