Development and validation of a novel SiFaSTRTM 23‐plex system

Human identification and paternity testing are usually based on the study of STRs depending on their particular characteristics in the forensic investigation. In this paper, we developed a sensitive genotyping system, SiFaSTR^? 23‐plex, which is able to characterize 18 expanded Combined DNA Index System STRs (D3S1358, D5S818, D2S1338, TPOX, CSF1PO, TH01, vWA, D7S820, D21S11, D10S1248, D8S1179, D1S1656, D18S51, D12S391, D19S433, D16S539, D13S317, and FGA), three highly polymorphic STRs among Chinese people (Penta D, Penta E, and D6S1043), one Y‐chromosome Indel and amelogenin using a multiplex PCR; the PCR amplified products were analyzed using the Applied Biosystems 3500 Genetic Analyzer. Full genotyping profiles were obtained using only 31.25 pg of control DNA; various case‐type specimens, as well as ten‐year‐old samples were also successfully genotyped. Additionally, in the validation studies, this multiplex was demonstrated to be human‐specific and compatible with the interference of multiple PCR inhibitors. The system also enabled the detection of mixtures, and complete profiles could be obtained at the mixed ratios of 1:1, 1:3, and 3:1. The development and validation study here illustrated that the SiFaSTR^? 23‐plex system is accurate, powerful, and more sensitive than many other systems. What's more, the population data in our study not only illustrated that this 23‐plex typing system was straightforward and efficient but also expanded the Chinese STR database, which could facilitate the appropriate application of the 23 genetic markers in forensic genetics, especially in the Chinese population.     

Interactions of phosphorylated cyclohexapeptides with uranyl: insights from experiments and theoretical calculations

Two phosphorylated cyclohexapeptides (CPs) bearing one (CP1) or two phosphates (CP2) were synthesized to explore the interactions between uranyl ions and very small cyclic peptides. According to the results of the ESI–MS and fluorescence titrations, the 1:1 uranyl-CPs complexes are the main products with the affinity constants of 7.3?×?10⁴ and 2.0?×?10⁵ for CP1 and CP2, respectively. Density functional theory calculations indicate phosphoryl and carboxyl groups coordinate uranyl in mono-dentate and bi-dentate fashions due to steric effects, which is consistent with the results of extended X-ray absorption fine structure spectroscopy.

     

New insights into the mechanism of wettability alteration during low salinity water flooding in carbonate rocks

There is not a consistent view about the mechanism of wettability alteration during low salinity water flooding. This paper highlights extensive wettability studies to investigate the wettability alteration on mineralogically different carbonates. Contact angle measurements were conducted to characterize wettability changes quantitatively. The results clearly revealed that wettability of carbonate rock surfaces can be altered to a more water-wet condition by lowering water salinity. The trend of the maximum change of contact angle (MCCA) variation with dolomite/calcite content in the rock is fairly linear under the same salinity, which demonstrates that carbonate minerals can affect rock wettability in a way. Also, the higher calcite content in the rock, the greater MCCA, i.e. the stronger effect of LSWF. Besides, the sensitivity of rock wettability to minerals is different under different salinity conditions. When the salinity is in the range of 2384.6?～?4769.2?mg/L, rock wettability is most sensitive to minerals. The analysis of the effect of ion composition showed that the effect of Ca²⁺ on wettability alteration is greater than that of Mg²⁺ at room temperature, and with the increase of the content of calcite in the rock, the effect of Ca²⁺ is more pronounced than that of Mg²⁺.     

Core Modulation of 70‐Nuclei Core‐Shell Silver Nanoclusters

The reaction of {(HNEt₃)₂[Ag₁₀(tBuC₆H₄S)₁₂]}_n, Ag₂O, Na₂MoO₄, and m‐methoxybenzoic acid (Hmbc) in CH₃OH/CH₂Cl₂ led to yellow crystals of [Ag₄S₄ (MoO₄)₅@Ag₆₆] (SD/Ag70b; SD=SunDi) only, while in the presence of DMF, additional dark‐red crystals of [Ag₁₀@ (MoO₄)₇@Ag₆₀] (SD/Ag70a) were obtained. SD/Ag70b consists of five MoO₄^2? ions wrapped by a shell of 66 Ag atoms, while SD/Ag70a contains a rare Ag₁₀ kernel consisting of five tetrahedra sharing faces and edges, surrounded by seven MoO₄^2? ions enclosed in a shell of 60 Ag atoms. The formation of the Ag₁₀ kernel originates from a reduction reaction during the self‐assembly process that involves DMF. This work provides the structural information of a unique Ag₁₀ kernel (five fused Ag₄ tetrahedra) and paves an avenue to trap elusive silver species with hierarchical multi‐shell silver nanocluster assemblies with the help of anion templates.     

Visualization of Intra‐neuronal Motor Protein Transport through Upconversion Microscopy

Cargo transport along axons, a physiological process mediated by motor proteins, is essential for neuronal function and survival. A current limitation in the study of axonal transport is the lack of a robust imaging technique with a high spatiotemporal resolution to visualize and quantify the movement of motor proteins in real‐time and in different depth planes. Herein, we present a dynamic imaging technique that fully exploits the characteristics of upconversion nanoparticles. This technique can be used as a microscopic probe for the quantitative in situ tracking of retrograde transport neurons with single‐particle resolution in multilayered cultures. This study may provide a powerful tool to reveal dynamic neuronal activity and intra‐axonal transport function as well as any associated neurodegenerative diseases resulting from mutation or impairment in the axonal transport machinery.     

密度泛函理论研究有机太阳能电池界面的激子分离及电荷转移速率:DR3TBDT/PC60BM 体系

本文选择DR3TBDT/PC60BM体系为模型,采用量子化学中的密度泛函理论方法,分别计算了孤立的给受体分子以及复合物的基态结构性质、吸收性质、激发态电荷转移,并通过Rehm-Well表达式,Marcus理论的双势阱、双球棍模型以及广义的Mulliken-Hush (GMH)模型分别计算了电子转移和电荷重组过程中的Gibbs自由能变、内外重组能以及电子耦合,最后通过Marcus电子转移速率方程得出了界面的电荷转移和重组速率,从动力学角度为新材料的设计提供了理论表征手段.     

第一性原理研究H_2O分子在CaCO_3(104)表面吸附

基于密度泛函理论的第一性原理方法模拟研究H_2O在CaCO_3(104)表面的吸附特征.首先,研究H_2O分子在CaCO_3(104)表面的顶位、桥位(短桥位、长桥位)和穴位上垂直和平行表面两种类型下的8种高对称吸附结构模型,结合吸附能和稳定吸附构象确定最优吸附位.而后,基于H_2O/CaCO_3(104)最优吸附结构模型,研究吸附前后H_2O和CaCO_3(104)表面的物理结构、电子结构(Mulliken电荷布居数、态密度、电子局域函数)的特征,分析H_2O/CaCO_3(104)表面之间的相互作用以及成键机理.研究结果:吸附能和体系稳定构象显示H_2O分子/CaCO_3(104)表面的最稳定吸附结构为穴位-平行.在穴位-平行位吸附后,H_2O分子的O-H键长和H-O-H键角均发生改变; CaCO_3晶体平行和垂直(104)表面方向上原子位置均发生改变,表面层变化最大;即吸附作用对H_2O分子和CaCO_3晶体的物理结构均产生较大影响; H_2O/CaCO3(104)最优吸附体系的Mulliken电荷布居数、电子态密度、电子局域函数的研究均说明H_2O分子与CaCO3(104)之间存在电子的转移形成化学键.其中,Ca-O(H_2O)形成离子键,H(H_2O)-O(CaCO_3)之间存在氢键作用.本文研究揭示了方解石表面水湿性的原因,同时为方解石润湿性的深入研究奠定基础.     

帕金森病中的关键金属元素

随着我国人口日趋老龄化,老年退行性疾病呈高发态势,据估计当今我国帕金森病患者占世界一半左右。因此,帕金森病日益成为危害我国人民生命健康的突出问题之一。当前临床上对帕金森病无有效治愈手段,而且对于帕金森病的发病机制仍无定论。在诸多可能的诱因中,过渡金属元素的内稳态失衡和氧化应激,被认为与帕金森病相关。本文以生物体两种必需的过渡金属元素铁和铜为中心,介绍了与细胞内铁元素和铜元素代谢相关的信号通路和基因蛋白,并阐述了铁元素或铜元素稳态失衡对神经细胞造成损伤的可能机制。最后,介绍了同步辐射技术应用于帕金森病中元素分析和机制的研究进展,并展望了帕金森病中生物无机问题的未来研究方向。     

Distillability sudden death for two-qutrit states under an XY quantum environment

In this study, we investigate the phenomenon of distillability sudden death (DSD) for a two-qutrit system coupled to an XY spin chain. In virtue of the negativity and realignment criterion, we show that certain initial-prepared free entangled states may become bound entangled states in a finite time. The possibility of a DSD not only depends on the initial state parameter, but is also determined by the coupling between the two-qutrit system and the spin chain. The effects of other parameters related with the system and the spin chain (e.g., the total number of spins in the spin chain, strengths of the transverse field, and anisotropy parameter) on the time-determined bound entangled state are also investigated in detail. Accordingly, some effective methods of controlling the DSD are proposed.