Pharmacophore features for machine learning in pharmaceutical virtual screening

Molecular Diversity - Methods of three-dimensional molecular alignment generally treat all pharmacophore features equally when superimposing. However, some pharmacophore features can be more...     

Hyperchaos,quasi-period and coexisting behaviors in second-order-memristor-based jerk circuit

The European Physical Journal Special Topics - This paper generalizes a second-order-memristor-based jerk circuit, which is achieved by substituting the first-order memristor contained diode-bridge...     

Traveling Wave Solutions in a Chemotaxis Model with Two Chemoattractants

In this work, we investigate the existence and non-existence of traveling wave solutions for a chemotaxis model with two chemoattractants. To prove our main results, we apply the dynamical systems theory by constructing a positively invariant set in the four-dimensional space. Particularly, we analyze the monotonicity of traveling wave solutions.     

4.8 nm Concave {M_(72)}(M=Co,Ni,Fe) metal-organic polyhedra capped by 18 calixarenes

Three 4.8 nm isostructural{M₇₂}(M=Co^Ⅱ for CIAC-128,Ni^Ⅱ for CIAC-129,Fe^Ⅱ for CIAC-130) metal-organic polyhedra(MOPs) are constructed by eighteen M₄-p-tert-butylthiacalix[4]arene (M₄-TC4A) units bridged via sixteen four-connected 5,5′-(1H-1,2,4-triazole-3,5-diyl) diisophthalic acid (H₄TADIPA) linkers.These MOPs are featured with a rarely reported concave coordination cage,which can be simplified as a squeezed double-decker hexagonal prism pressed from the top and bottom hexagonal faces.Furthermore,CIAC-128,CIAC-129 and CIAC-130 are the highest nuclearity discrete clusters of Co,Ni and Fe reported so far.CIAC-128 has higher separation selectivity of C₃H₈ than CH₄ under ambient conditions,and also exhibits separation selectivity for C₂H₆/CH₄,C₂H₂/CH₄,and C₂H₄/CH₄.In addition,CIAC-128 can provide the cavity for the confined synthesis of noble metal nanoclusters such as Pd nanoclusters and the resulting Pd@CIAC-128 hybrids show higher electrocatalytic activity than commercial Pt/C towards hydrogen evolution reaction (HER).     

Structural Entropy of the Stochastic Block Models

With the rapid expansion of graphs and networks and the growing magnitude of data from all areas of science, effective treatment and compression schemes of context-dependent data is extremely desirable. A particularly interesting direction is to compress the data while keeping the “structural information” only and ignoring the concrete labelings. Under this direction, Choi and Szpankowski introduced the structures (unlabeled graphs) which allowed them to compute the structural entropy of the Erdős–Rényi random graph model. Moreover, they also provided an asymptotically optimal compression algorithm that (asymptotically) achieves this entropy limit and runs in expectation in linear time. In this paper, we consider the stochastic block models with an arbitrary number of parts. Indeed, we define a partitioned structural entropy for stochastic block models, which generalizes the structural entropy for unlabeled graphs and encodes the partition information as well. We then compute the partitioned structural entropy of the stochastic block models, and provide a compression scheme that asymptotically achieves this entropy limit.     

茴拉西坦/介孔二氧化硅的制备及释药性能

为了提高难溶性药物的溶出速率,采用水热合成法制备了MCM-41和SBA-15两种介孔二氧化硅载体材料,利用浸渍法将模型药茴拉西坦负载于两种载体上.利用扫描电子显微镜(SEM)、高分辨透射电子显微镜(HRTEM)、小角X射线衍射(XRD)、N2吸附-脱附、红外光谱(IR)、差热-热重(DTA-TG)对载药前后载体材料的表面形貌、粒径、孔径、孔容、比表面积、晶胞参数、骨架结构等进行测试,结果表明MCM-41和SBA-15具有相同的二维六方孔道结构,孔径及孔容分别为3.49 nm和6.67 nm,载药后的载药量分别为17;和22;,药物以非晶态装载于介孔孔道中没有影响介孔二氧化硅的骨架结构,但使介孔孔容及比表面积都有所降低.通过在不同pH溶出介质中负载于载体上的茴拉西坦与原料药晶体的溶出比较发现,两种载体均能够显著提高茴拉西坦的溶出速率.结合材料表征、载药量及溶出度综合比较,SBA-15载体的载药及释药性能均优于MCM-41载体.     

Grinding-assisted heterogeneous nucleation of BiOAc on MoS2 nanoflowers to heterojunction with good visible-light photocatalytic performance

Bismuth oxide subacetate(CH3COO(BiO);BiOAc)with a large band gap energy(Eg)was first applied as an ultraviolet-light-driven photocatalyst in our group.MoS2 nano...     

Stress Relaxation Behaviors of Monocrystalline Silicon Coated with Amorphous SiO2 Film:A Molecular Dynamics Study

Long-lasting constant loading commonly exists in silicon-based microelectronic con-tact,as well as the chemical mechanical polishing area.In this work,the stres...     

Development of a Genus-Universal Nucleotide Signature for the Identification and Supervision of Ephedra-Containing Products

Ephedra plants generally contain ephedrine alkaloids, which are the critical precursor compounds of methamphetamine (METH). METH could cause serious physical and mental damage, and therefore Ephedra materials are strictly in supervision internationally. However, unlawful utilization of Ephedra herbs and its products still exist. Thus, it is imperative to establish a universal method for monitoring Ephedra ingredients in complex mixtures and processed products. In this study, 224 ITS2 sequences representing 59 taxa within Ephedra were collected, and a 23-bp genus-level nucleotide signature (GTCCGGTCCGCCTCGGCGGTGCG) was developed for the identification of the whole genus. The specific primers MH-1F/1R were designed, and 125 individuals of twelve Ephedra species/varieties were gathered for applicability verification of the nucleotide signature. Additionally, seven batches of Chinese patent medicines containing Ephedra herbs were used to test the application of the nucleotide signature in complex and highly processed materials. The results demonstrated that the 23-bp molecular marker was unique to Ephedra and conserved within the genus. It can be successfully utilized for the detection of Ephedra components in complex preparations and processed products with severe DNA degradation. The method developed in this study could undoubtedly serve as a strong support for the supervision of illegal circulation of Ephedra-containing products.     

Rh-Catalyzed Kinetic Resolution-Based Enantioselective [4+2]-Cycloaddition-Isomerization of Allene-1,3-dienes

The first example of Rh-catalyzed kinetic resolution of 1,3-disubstituted allene-1,3-dienes involving intramolecular[4+2]-cycloaddition has been developed.Follo...