Efficient Large-Scale Virtual Screening Based on Heterogeneous Many-Core Supercomputing System.

With the rapid growth of virtual drug data- bases, the need for efficient molecular docking tools for large-scale screening is also growing. We have developed Vina@QNLM 2.0, a novel molecular docking system that leverages the logical processing units and computational processing arrays of heterogeneous multicore architecture processors. Compared to Vina@QNLM, the new version optimizes the docking speed without sacrificing accuracy. This greatly improves the scoring capability for large molecules (molecular weight > 500). Simultaneously, the new system provides enhanced support for applications such as reverse target finding through an improved parallel strategy. Vina@QNLM 2.0 achieves a speedup 20 times higher than that, using logical processing units only during a single docking process. Additionally, we successfully scaled the reverse target finding a task to 122,401 kernel groups with a robust scalability of 80.01%. In practice, we completed a reverse target-seeking for nine glycan molecules with 10,094 proteins within 1 hour.

Electronic Metal-Support Interactions Between CuxO and ZnO for CuxO/ZnO Catalysts With Enhanced CO Oxidation Activity.

Metal-support interaction has been one of the main topics of research on supported catalysts all the time. However, many other factors including the particle size, shape and chemical composition can have significant influences on the catalytic performance when considering the role of metal-support interaction. Herein, we have designed a series of CuxO/ZnO catalysts as examples to quantitatively investigate how the metal-support interaction influences the catalytic performance. The electronic metal-support interactions between CuxO and ZnO were regulated successfully without altering the structure of CuxO/ZnO catalyst. Due to the lower work function of ZnO, electrons would transfer from ZnO to CuO, which is favorable for the formation of higher active Cu species. Combined experimental and theoretical calculations revealed that electron-rich interface result from interaction was favorable for the adsorption of oxygen and CO oxidation reaction. Such strategy represents a new direction to boost the catalytic activity of supported catalysts in various applications.

Detailed formation process of Co@C catalysts and the influence of structural regulation on catalytic properties.

Co@C is a novel class of catalysts with many structural advantages, such as highly dispersed active species, developed pore structure, and special encapsulated structure. Although considerable progress has been made in the development of new Co@C materials, research on the formation mechanism of these materials is lacking. Herein, the overall microcosmic structure of the Co@C catalyst was investigated by systematic characterization. Subsequently, a pseudo in situ method was employed to explore the detailed structure of the Co@C catalyst pyrolyzed at different temperatures. The special carbon environment of materials is essential for synthesizing materials during pyrolysis at high temperatures. Co ions were reduced to Co0 by the surrounding carbon atoms at a high temperature. In return, the surrounding carbon atoms were catalyzed by Co0 particles to form carbon nanotubes. However, with the obstruction of amorphous carbon atoms that are not in contact with Co0, the paths through which the carbon nanotubes move forward formed the porous structure of the catalyst, as well as the graphitic encapsulated structure. Further, the effects of pretreatment conditions on the structure and properties of the Co@C catalyst were studied systematically.

Effects of Pine Needle Extracts on the Degradation of LLDPE.

Polyolefin suffers from degradation during processing and application. To prolong the service life, antioxidants are needed in the packing formula of polyolefin products. The usage of natural antioxidants could avoid potential health hazards aroused by synthetic ones. Pine needles have long lives and hardly rot, suggesting their high resistance to degradation. To provide a new candidate of natural antioxidants and add more value to pine needles, pine needle extracts (PNE) were investigated as the antioxidant of linear low-density polyethylene (LLDPE). PNE-modified LLDPE (PE-PNE) exhibited much better short-term and long-term aging resistance than pure LLDPE (PE): Oxidation induction time (OIT) of PE-PNE was 52 times higher than that of PE, and the increments of carbonyl index (CI) of PE-PNE-1st samples placed under daylight and in the dark were approximately 75% and 63% of PE under the same conditions. It could be attributed to the attractive antioxidant capacity of PNE (IC50 of DPPH radical scavenging was 115 µg/mL). In addition, the PE-PNE sample showed high processing stability and maintenance of the mechanical property during multiple extrusions: only a 0.2 g/10 min decrease in melting flow rate was found after five extrusions; the tensile strength and elongation at break were almost unchanged. All results reveal that pine needle extracts could play a role in LLDPE stabilization. Moreover, as pine needles are mainly considered a kind of waste, the present study would benefit the budget-reducing polyolefin industry.

Insight into the Influence of the Graphite Layer and Cobalt Crystalline on a ZIF-67-Derived Catalyst for Fischer-Tropsch Synthesis.

Due to the special framework structure, ZIF-67 is a promising material as the precursor to prepare the Co@C catalysts with high cobalt loading and superior cobalt dispersion. Unfortunately, these Co@C-X catalysts exhibit not only unsatisfied activity but also high CH4 selectivity. This limited its further application due to the lack of in-depth analysis of the reasons behind it. In this work, the Co@C-X catalysts were prepared by pyrolyzing the ZIF-67 precursor at different temperatures. A series of characterizations were conducted to explore the behavior of the graphite carbon coated on cobalt species, realizing that the role of active Co sites on these Co@C catalysts was restricted by the graphite carbon layer since it suppressed the adsorption and activation of syngas on Co sites. TEOS was introduced to suppress the aggregation of cobalt species and more active sites were exposed after the graphite carbon layer was eliminated. As a result, the FTS performance was greatly improved by a factor of 5. The effect of O2 concentration on the microcrystalline size of Co and the reconfinement effect of SiO2 were investigated. The model catalyst was prepared and the key factors determining CH4 selectivity of the ZIF-67-derived Co@C catalyst were revealed. This provides a good basis for rational designing ZIF-67-derived Co-based FTS catalysts.

The effect of the nanofibrous Al2O3 aspect ratio on Fischer-Tropsch synthesis over cobalt catalysts.

A series of nanofibrous alumina materials with diameters of 4-6 nm and with different aspect ratios ranging from 3 to 16 were prepared. Cobalt impregnated catalysts were prepared by means of incipient wetness impregnation on alumina nanofibers while the 'rearranged' catalysts were prepared by using ultrasonication assistance to mix the fibers with the Co3O4 nanoparticles. The effects of the alumina nanofiber aspect ratios on the Co catalyst structure and performance for Fischer-Tropsch synthesis were studied. The pore size of the two series of catalysts increased as the aspect ratio of the alumina nanofiber increased. For impregnated catalysts, large Co3O4 particles were formed on the external surface of the alumina support when the aspect ratio was 3 and 5, while the crystallite sizes of Co3O4 increased from 13.3 nm to 15.6 nm with the increase of the aspect ratio from 7 to 16. The four 'rearranged' catalysts possessed similar and homogeneously dispersed Co3O4 crystallites of 9.5 nm. As expected the reduction behavior of the two series of catalysts was primarily influenced by the Co3O4 crystallite size and structure. The FT data of the two series of catalysts indicate that dispersed Co catalysts on alumina nanofibers with large aspect ratios having large inter-crystallite pores significantly improve the catalyst activity and C5+ selectivity. The FT data of the 'rearranged' catalysts strongly demonstrated that the internal mass transfer of reactants and products increased with a decrease in inter-crystallite pore size, resulting in a decrease of C5+ selectivity and C3 olefin/paraffin ratio, and an increase of CH4 selectively, while the CO consumption rate was little altered. Furthermore, catalytic stability tests showed that the alumina nanofibers with larger aspect ratios inhibited Co migration and coalescence in the matrices of the nanofibrous alumina, and this significantly enhanced the stability of the catalyst. The Cop/Al2O3-16 catalyst possessing uniformly distributed cobalt, improved reducibility and large pores is the preferred choice to generate high catalytic activity, stability and C5+ selectivity.

A comparison of the efficacy and tolerability of oxcarbazepine oral suspension between infants and children with epilepsy: a retrospective chart review at a single medical center in Taiwan.

BACKGROUND: Few clinical studies have assessed the efficacy and safety of oxcarbazepine (OXC) oral suspension in Asian pediatric patients and particularly in infants. The aim of this study was to investigate and compare the efficacy, tolerability, and side effects of OXC oral suspension in Taiwanese infants and children with various types of epilepsy. METHODS: A retrospective review of the efficacy, tolerability, and side effects of OXC oral suspension in a tertiary medical center in Taiwan was conducted and included children (1-9 years old) and infants (<1 year old) diagnosed with epilepsy, which was classified into idiopathic partial, symptomatic partial, or multifocal subtypes. The OXC oral suspension (Trileptal(®); Novartis) was given in a gradual dose titration, from an initial 7.5 mg/kg/day to 30 mg/kg/day within 1 month in all cases. RESULTS: A total of 20 infants and 38 children were identified. There were no statistically significant differences between the children and infants in efficacy (75 vs. 82 %, p = 0.734) and adverse effects (30 vs. 21 %, p = 0.525) after OXC oral suspension treatment. The efficacy was significantly correlated with the epilepsy subtype (p < 0.01) and the number of combined antiepileptic drugs (AEDs) before OXC treatment (p < 0.01) in both groups. The patients with idiopathic and symptomatic partial epilepsy responded better to OXC oral suspension than those with multifocal epilepsy. CONCLUSIONS: OXC oral suspension is effective and well tolerated in both infants and children with partial epilepsy in Taiwan. Treatment efficacy was related to epilepsy subtype and number of combined AEDs before OXC treatment. Monotherapy had an excellent therapeutic response in partial epilepsy but not in multifocal epilepsy.