Marine-Based Candidates as Potential RSK1 Inhibitors: A Computational Study

Manzamines are chemically related compounds extracted from the methanolic extract of Acanthostrongylophora ingens species. Seven compounds were identified by our research group and are being characterized. As their biological target is unknown, this work is based on previous screening work performed by Mayer et al., who revealed that manzamine A could be an inhibitor of RSK1 kinase. Within this work, the RSK1 N-terminal kinase domain is exploited as a target for our work and the seven compounds are docked using Autodock Vina software. The results show that one of the most active compounds, Manzamine A N-oxide (5), with an IC₅₀ = 3.1 μM, displayed the highest docking score. In addition, the compounds with docking scores lower than the co-crystalized ligand AMP-PCP (−7.5 and −8.0 kcal/mol) for ircinial E (1) and nakadomarin A (7) were found to be inferior in activity in the biological assay. The docking results successfully managed to predict the activities of four compounds, and their in silico results were in concordance with their biological data. The β-carboline ring showed noticeable receptor binding, which could explain its reported biological activities, while the lipophilic side of the compound was found to fit well inside the hydrophobic active site.     

钝感炸药点火增长模型的欧拉数值模拟

在自主研发的二维多介质欧拉弹塑性流体力学程序中,通过引入点火增长的反应率模型以及炸药减敏模型,借助网格自适应技术,研究钝感炸药的冲击点火、直径效应以及死区形成等爆轰现象。数值模拟结果表明,该程序能够正确模拟平面爆轰波的爆速、CJ状态、vonNeumann尖点等爆轰参数;并能够较好模拟炸药的直径效应。另外,通过引入考虑减敏效应的反应率模型,能较好地模拟钝感炸药的死区形成过程。     

高酸度和高水热稳定性MCM-41的合成及萘加氢催化性能

以十六烷基三甲基溴化铵为模板剂,以具有Y沸石次级结构单元的水凝胶为前驱体,在pH=10左右的条件下合成了与MCM-41相类似的介孔分子筛。同时利用各种表征手段对合成的样品进行了一系列的表征。结果表明，所合成的样品具有六方规整结构和较厚的孔壁，并具有较强酸强度和水热稳定性。同时，考察了其负载Pd-Pt活性组分后的萘加氢反应活性和抗硫性,并与常规法合成的具有相同硅铝比的MCM-41载体进行了比较。     

共沉淀法制备Y2O2S：Eu3+,Mg2+,Ti4+红色长余辉材料

用共沉淀法制备了Y₂O₂S:Eu³⁺,Mg²⁺,Ti⁴⁺红色长余辉材料。测量了材料的电子显微形貌、晶体结构和发射光谱。通过与固相法制备的Y₂O₂S:Eu³⁺,Mg²⁺,Ti⁴⁺长余辉材料比较,发现两种方法都可以制备粒度基本相同的纯相Y₂O₂S基质晶体,但共沉淀法样品的颗粒结构更松散。研究了Eu³⁺浓度对两种方法制备样品的谱线发射强度的影响,通过比较共沉淀法和高温固相法制备的样品中Eu³⁺的⁵D₁→⁷F₃较高能级跃迁的587.6nm谱线强度随Eu³⁺浓度的变化,发现共沉淀法更有利于Eu³⁺均匀进入Y₂O₂S基质晶格而形成有效的发光中心。     

掺Ce3+、Tb3+的M3Y2(BO3)4(M＝Ca,Sr)

采用固相反应的方法;经二次灼烧合成了掺Ce3+、Tb3+的Ca3Y2(BO3)4和Sr3Y2(BO3)4磷光体;分析了合成过程中铈的还原情况.用X-射线衍射分析确定了它们的结构均为正交晶系,空间群P21cn测定了Ce3+和Tb3+在两种基质中的光谱,得到Ce3+波长位移的某些规律,观察到Ce3+对Tb3+的敏化作用.     

静电纺丝法制备Y2O3纳米纤维与表征

采用静电纺丝法制备了PVA/Y(NO3)3复合纳米纤维,在适当的温度下进行热处理,得到Y2O3纳米纤维. 利用XRD,SEM,TG-DTA,FTIR等现代分析手段对样品进行了表征. XRD分析表明,PVA/Y(NO3)3复合纤维为无定型,焙烧温度在600 ℃以上得到晶态单相的Y2O3纳米纤维,属于立方晶系,空间群为Ia3. SEM分析表明,PVA/Y(NO3)3复合纤维表面光滑,平均直径为110 nm. 焙烧温度对Y2O3纳米纤维的形成有重要影响. 600 ℃焙烧得到的Y2O3纳米纤维的平均直径约50 nm,900 ℃焙烧得到的Y2O3纳米纤维由纳米颗粒堆积而成,部分已断裂. TG-DTA和FTIR分析表明,PVA,Y(NO3)3以及水分在600 ℃以上时完全分解挥发,最终样品为晶态单相的Y2O3纳米纤维.     

不同含量Y2O3的ZrO2对Al2O3复合陶瓷热震稳定性的影响

含2% (摩尔分数) Y2O3的ZrO2 (简称TZP(2Y)) 和3% (摩尔分数) Y2O3的ZrO2 (简称PSZ(3Y)) 分别以15%(体积分数)添加到Al2O3基体中, 经1550 ℃真空烧结.实验表明, Al2O3复合材料的性能均高于单相Al2O3陶瓷, 并且Al2O3/PSZ(3Y)的抗热震性优于Al2O3/TZP(2Y). 提高改善复合材料的抗热震性是ZrO2(Y2O3)多种增韧机制的作用. 理论计算表明, Al2O3陶瓷和Al2O3/TZP(2Y), Al2O3/PSZ(3Y)复合材料的断裂功分别为38, 100.8, 126.2 J·m-2. Al2O3/TZP(2Y) 和 Al2O3/PSZ(3Y)复合材料的裂纹萌生阻力是Al2O3陶瓷的1.41倍和1.57倍, 而裂纹扩展阻力是Al2O3陶瓷的1.38倍和1.46倍, 与热震实验残余强度的结果一致.     

24 Y‐chromosomal STR haplotypic polymorphisms for Chinese Uygur ethnic group and its phylogenic analysis with other Chinese groups

The Uygur ethnic minority is the largest ethnic group in the Xinjiang Uygur Autonomous Region of China, and is a precious resource for the study of ethnogeny and forensic biology. Previous studies have focused on the genetic background of the Uygur group, however, the patrilineal descent of the group is still unclear. In this study, we investigated the genetic diversity of 24 Y‐STR loci in the Uygur group and analyzed the population differentiations as well as the genetic relationships between the Uygur group and other previously reported populations using 17 Y‐filer loci. According to haplotypic analysis of the 24 Y‐STR loci in 109 Uygur individuals, 104 different haplotypes were obtained, 99 of which were unique. The haplotypic diversity and discrimination capacity of these 24 Y‐STR loci in Uygur group were 0.9992 and 0.9541, respectively. An additional 7 loci (DYS388, DYS444, DYS447, DYS449, DYS522, and DYS527a,b) showed high genetic diversity and improved the overall discrimination capacity of the 24 Y‐STR system. Pairwise Fst and neighbor‐joining analysis showed that the Uygur group was genetically close to the Han populations from different regions.     

Locally linearized fractional step methods for nonlinear parabolic problems

This work deals with the efficient numerical solution of a class of nonlinear time-dependent reaction-diffusion equations. Via the method of lines approach, we first perform the spatial discretization of the original problem by applying a mimetic finite difference scheme. The system of ordinary differential equations arising from that process is then integrated in time with a linearly implicit fractional step method. For that purpose, we locally decompose the discrete nonlinear diffusion operator using suitable Taylor expansions and a domain decomposition splitting technique. The totally discrete scheme considers implicit time integrations for the linear terms while explicitly handling the nonlinear ones. As a result, the original problem is reduced to the solution of several linear systems per time step which can be trivially decomposed into a set of uncoupled parallelizable linear subsystems. The convergence of the proposed methods is illustrated by numerical experiments.     

溶剂化金属原子浸渍法制备高分散负载型催化剂(Ⅶ)——Ni-Cu/SiO2双金属催化剂的结构与性能

利用金属蒸气法制备了不同组成的Nj-CujSiO₂双金属催化剂,XRD、TEM和磁性测定表明有Ni-Cu合金形成,合金颗粒的组成不均匀,而且有部分自由的Ni和Cu存在;Ni/Cu摩尔比为1:1催化剂的催化活性大于2:1和3:1的双金属催化剂以及Ni和Cu的单金属催化剂。