Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics

Heparanase (Hpse) is an endo-β-D-glucuronidase capable of cleaving heparan sulfate side chains. Its upregulated expression is implicated in tumor growth, metastasis and angiogenesis, thus making it an attractive target in cancer therapeutics. Currently, a few small molecule inhibitors have been reported to inhibit Hpse, with promising oral administration and pharmacokinetic (PK) properties. In the present study, a ligand-based pharmacophore model was generated from a dataset of well-known active small molecule Hpse inhibitors which were observed to display favorable PK properties. The compounds from the InterBioScreen database of natural (69,034) and synthetic (195,469) molecules were first filtered for their drug-likeness and the pharmacophore model was used to screen the drug-like database. The compounds acquired from screening were subjected to molecular docking with Heparanase, where two molecules used in pharmacophore generation were used as reference. From the docking analysis, 33 compounds displayed higher docking scores than the reference and favorable interactions with the catalytic residues. Complex interactions were further evaluated by molecular dynamics simulations to assess their stability over a period of 50 ns. Furthermore, the binding free energies of the 33 compounds revealed 2 natural and 2 synthetic compounds, with better binding affinities than reference molecules, and were, therefore, deemed as hits. The hit compounds presented from this in silico investigation could act as potent Heparanase inhibitors and further serve as lead scaffolds to develop compounds targeting Heparanase upregulation in cancer.     

Chemical durability and surface alteration of lanthanide zirconates (A2Zr2O7: A = La-Yb)

Chemical durability of lanthanide zirconates (A₂Zr₂O₇) (A = La-Yb) under near-field environments is important for evaluating their application as potential nuclear waste forms. In this work, A₂Zr₂O₇ (A = La-Yb) are synthesized by spark plasma sintering with controlled microstructure and their chemical durability are evaluated in a nitric acid solution (pH = 1). Scanning transmission electron microscopy analysis reveals an amorphous passivation film either enriched with Zr or lanthanide. The complex chemistry of the passivation films can be correlated with a transition in corrosion mechanisms from a preferential release of lanthanide in La₂Zr₂O₇ to a preferential release of Zr in Er₂Zr₂O₇ and Yb₂Zr₂O₇. These results suggest a dominant mechanism of incongruent dissolution and surface reorganization for the formation of passivation films. Strong correlations are identified between the leaching rates and cation ionic size, ionic potential, electronegativity differences between A-site cation and Zr, and bonding valence sum of oxygen, suggesting important impacts of structural and bonding characteristics in controlling chemical durability of lanthanide zirconates.     

虚实结合的可穿戴产品适合性检验研究

目的 为了更科学地研究和检验可穿戴产品的适合性,提出一种适合性检验方法,能够精确保留现实环境中的产品佩戴关系,并能将现实与虚拟的适合性检验研究相结合,得到合理的适合性检验结果.方法 以虚拟现实眼镜的适合性检验为例,通过高精度的三维测量技术将现实环境中的人、产品以及人—产品佩戴关系转化为三维虚拟信息,并以人—产品佩戴三维模型为参考基准对齐人和产品的虚拟模型,得到保留现实佩戴关系的人—产品佩戴模型组,再应用偏差分析法得出人—机佩戴区域的可视化适合性结果和统计数据,结合主观评价方法进一步分析产品的适合性.结论 虚实结合的产品适合性检验方法可在虚拟环境中高精度地保留现实环境中的人—产品佩戴关系,并能得到可视化的适合性检验结果,为检验和指导产品的适合性提供依据.     

海南小型露天采石场矿山地质环境治理方法探讨：以日富石场为例

海南小型露天采石场矿山数量多且呈遍地开花式分布，且不规范的开采对环境造成较大的破坏，与绿色矿山之路背道而行，相对大型矿山规范化的治理，小型矿山治理比较滞后，本文以日富采石场地质环境治理为例，通过摸清当地的地质环境条件，结合矿山现状，因地制宜地制定出日富采石场地质环境治理的具体措施，通过治理可获得林地2.6hm2，矿山安全隐患及地貌景观等矿山地质环境问题得到有效地防治，有效解决农业灌溉及周边虾塘养殖用水缺乏问题，实现较好的社会经济效益，为今后治理类似矿山提供参考。     

基于PBFT区块链技术的电网企业仓储系统

提出了一种基于实用拜占庭容错(PBFT)算法的区块链技术,首先对传统的实用拜占庭容错算法原理进行了阐述,该传统算法包含前期、需求、预准备、准备、确认、答复6个阶段,但传统算法具有实时性差、缺乏惩罚机制、带宽高的缺点。针对出现的这些问题,又对传统算法进行了改进,具体涉及记账节点、共识过程以及视图切换过程。通过测试进一步证明了该改进算法的实用性,并将该算法应用于电网企业中,构建的虚拟仓库实现了联储联备,降低了库存资金的耗费,并且提高了电网企业库存管理的效率。     

Ammonia mitigation and induction effects on hydrogen environment embrittlement of SCM440 low-alloy steel

The effect of ammonia (NH₃) contained in hydrogen (H₂) gas on hydrogen environment embrittlement (HEE) of SCM440 low-alloy steel was studied in association with the NH₃ concentration, loading rate, and gas pressure. NH₃ worked as both mitigator of the HEE and inducer of hydrogen embrittlement (HE) depending on the testing conditions. The mitigation of the HEE was achieved by the deactivation of the iron (Fe) surface for H₂ dissociation caused by the preferential adsorption of NH₃ on the Fe surface, which is enhanced by the increase in the NH₃ concentration and decrease in the H₂ gas pressure. NH₃ induced HE was caused due to creating hydrogen by the NH₃ decomposition. Since the NH₃ decomposition rate is low, the induction effect was observed when the loading rate was low. The effect of NH₃ was determined by the competition of the mitigation and induction effects.     

电力保护装置自动测试系统设计与研究

电力保护装置在出厂前要进行严格的板卡测试,传统板卡测试系统自动化程度较低,功能不够强大,且开发成本高,通用性不好。针对以上不足,设计了一种基于虚拟仪器的板卡测试系统,该系统主要由测试程序和上位机两部分组成,测试程序主要完成对板卡设备的模块化测试,并给出测试结果;上位机通过以太网与测试板卡通信,借助FTP和telnet技术,完成整个测试程序的发送、执行、测试结果的获取等功能。以电力保护装置内的CPU板卡为研究对象,结果表明,该测试系统可对板卡进行高效率自动测试,测试结果可靠,故障信息可追踪,可有效提高电力保护装置调试的通过率,保证企业产品的可靠性。     

Graduate Student Literature Review: Considerations for nutritional grouping in dairy farms

Each cow in a group has different nutritional requirements even if the group is formed by cows of similar age, number of lactations, and lactation stage. Common dairy farm management setup does not support formulating a diet that accurately matches individual nutritional requirements for each cow; therefore, a proportion of cows in the group will be overfed and another proportion underfed. Overfeeding and underfeeding cows increases the risk of metabolic diseases, decreases milk production, and increases nutrient waste. Consequently, profitability of dairy farms and the environment are negatively affected. Nutritional grouping is a management strategy that aims to allocate lactating cows homogeneously according to their nutritional requirements. Groups of cows with more uniform nutritional requirements facilitates the formulation of more accurate diets for the group. Current availability of large data streams on dairy farms facilitates the design of algorithms to implement nutritional grouping. Our review summarizes important factors to consider when grouping cows, describes nutritional grouping approaches, and summarizes benefits of implementing nutritional grouping in dairy farms.     

基于虚拟元-有限元耦合的隧道内道床干缩裂缝细观研究

为解释道床与盾构隧道管片产生脱空的现象，研究新混凝土在浇筑后由干燥收缩产生的裂缝机理。基于虚拟元推导任意多边形骨料的刚度矩阵格式，利用UEL子程序实现有限元与虚拟元的耦合计算，纯弯梁数值试验结果表明耦合法较有限元法计算效率明显提升，且具有较好的稳定性。在此基础上，建立细观尺度下新老混凝土的干缩数值模型，并通过圆盘干缩模型验证了模型参数。研究骨料和砂浆的应力分布、内部湿度与裂缝发展的对应关系以及新老混凝土表面和界面的应力发展。结果表明：①收缩过程中，骨料主要承受压应力作用，砂浆沿骨料边界的切线方向受骨料约束作用易形成收缩裂缝，在新混凝土表面首先出现大量微小裂缝，随后界面两端发生剥离; ②受表面下骨料的约束作用，新混凝土表面拉应力呈现“驼峰”分布。开裂后表面被划分为多个收缩区，收缩区边界受拉应力，内部受压应力；③界面的拉伸和剪切应力由两侧开始增加，并且随着界面剥离的增加不断内移。在界面内部未剥离区域内存在由界面附近骨料约束导致的局部压应力和剪切应力增大。