Laboratory studies of the interaction of carbon monoxide with water ice

The interaction of carbon monoxide (CO) with vapour-deposited water(H₂O) ices has been studied using temperature programmed desorption (TPD) and Fourier transform reflection-absorption infrared spectroscopy (FT-RAIRS) over a range of astrophysically relevant temperatures. Such measurements have shown that CO desorption from amorphous H₂Oices is a much more complex process than current astrochemical models suggest. Re-visiting previously reported laboratory experiments (Collings et al., 2003), a rate model has been constructed to explain, in a phenomenological manner, the desorption of CO over astronomically relevant time scales. The model presented here can be widely applied to a range of astronomical environments where depletion of CO from the gas phase is relevant. The model accounts for the two competing processes of CO desorption and migration, and also enables the entrapment of some of the CO in the ice matrix and its subsequent release as the water ice crystallises and then desorbs. The astronomical implications of this model are discussed. This revised version was published online in July 2006 with corrections to the Cover Date.     

基于网络药理学探究补阳还五汤治疗颈椎病的作用机制

目的：基于网络药理学与分子对接技术分析补阳还五汤治疗颈椎病的作用机制。方法：使用TCMSP、化学专业数据库获取补阳还五汤的活性成分,并对潜在靶点进行预测及规范。分别从PharmGKB、DisGeNET、OMIM、GeneCards数据库中得到颈椎病疾病靶点,利用韦恩图获取补阳还五汤与颈椎病的交集靶点。通过CytoScape软件构建中药-活性成分-疾病靶点和蛋白质-蛋白质相互作用（PPI）网络,获得核心有效成分与关键靶点,利用David数据库对潜在靶点进行富集分析。最后运用AutoDock Vina软件对补阳还五汤核心有效成分与关键靶点进行分子对接验证。结果：共获得补阳还五汤治疗颈椎病的有效活性成分97个,包括槲皮素、山柰酚、黄芩素、木犀草素等;交集靶点64个,关键靶点有白细胞介素-6（IL-6）、肿瘤坏死因子（TNF）、丝氨酸/苏氨酸蛋白激酶1（AKT1）、白细胞介素-1B（IL-1B）等;主要涉及肿瘤坏死因子（TNF）、白细胞介素-17（IL-17）、磷脂酰肌醇3-激酶（PI3K）/蛋白激酶B（Akt）等信号通路,分子对接结果显示核心有效成分与关键靶点之间结合紧密,为补阳还五汤治疗颈椎病提供相应条件。结论：该研究在总体上预测了补阳还五汤治疗颈椎病的活性成分、靶点和信号通路,作用途径广泛,为下一步的临床应用提供参考及思路。     

Application of the first internal transcribed spacer(ITS-1) of ribosomal DNA as a molecular marker to population analysis in farrer''s scallop Chlamys farreri

Sequence variation of the first internal transcribed spacer of ribosomal DNA （ ITS - 1 ） was examined and its application to the study of genetic variation was explored in four populations of farter＇ s scallop Chlamys farreri. ITS - 1 fragments, with a length of about 300 bp,of 78 individuals collected from Dalian, Qingdao, Yantai in China and Korea respectively were amplified via PCR, cloned and sequenced. Intra-genomic variation was examined by sequencing several clones of single individuals. Alignment and polymorphism analysis detected 44 haplotypes and 50 polymorphic sites which consist of 30 substitutions and 20 indels, indicating a high level of polymorphisms. Sequence analysis also showed a very low level of intra-individual variation. All these features validated the feasibility of application of ITS - 1 fragment to population analysis. Polymorphism analysis showed that the Korea sample has the richest genetic variation, followed by Yantai and Qingdao samples. AMOVA （analysis of molecular variance） showed that the majority （96.26%） of genetic variation was distributed within populations and 3.74% resulted from among populations, but with P 〈 0.05 （ = 0.042）, indicating that the populations in this study have significant divergence. This output was basically concordant with the result arising from RAPD data and different from that from mitochondrial 16S rDNA sequence data. Discussion on this inconsistency was made accordingly.     

基于网络药理学与分子对接技术探讨青蛇方外用治疗湿疹的作用机制

目的：基于网络药理学与分子对接技术探讨青蛇方外用治疗湿疹的作用机制。方法：应用TCMSP和UniProt数据库平台查询青蛇方组方的有效活性成分及靶基因,与疾病靶基因取交集后构建蛋白质-蛋白质相互作用(PPI)网络;应用DAVID数据库,对潜在核心作用靶点基因进行基因本体（GO）功能、京都基因与基因组百科全书（KEGG）通路富集分析。利用分子对接原理论证青蛇方生物活性成分与核心靶点的分子结合能力。结果：筛选出青蛇方有效成分63种,作用靶点99个;主要有β-谷甾醇、2,4,7-三羟基-9,10-二氢菲、靛蓝素、豆甾醇、色氨酸等关键成分;转录因子AP-1（JUN）、肿瘤坏死因子（TNF）、原癌基因（RELA）、干扰素γ（IFNG）、转化生长因子-β1（TGF-β1）等核心基因。关键信号通路有癌症信号通路、恰加斯病通路、弓形体病通路、脂质和动脉粥样硬化通路等,分子对接结果显示活性成分与核心靶点基因结合能力较强。结论：青蛇方外用可以通过多种活性成分、多种通路有效抑制免疫炎症反应,促进免疫系统正常运行,从而达到治疗湿疹的目的。     

Molecular modeling of the 10-Å phase at subduction zone conditions

Molecular dynamics (MD) modeling of the 10-Å phase, Mg₃Si₄O₁₀(OH)₂·xH₂O, with x=2/3, 1.0 and 2.0 shows complex structural changes with pressure, temperature and water content and provides new insight into the structures and stabilization of these phases under subduction zone conditions. The structure(s) of this phase and its role as a reservoir of water in the mantle have been controversial, and these calculations provide specific predictions that can be tested by in situ diffraction studies. At ambient conditions, the computed structures of talc (x=0) and the 10-Å phases with x=2/3 and 1.0 are stable over the 350-ps period of the MD simulations. Under these conditions, the 10-Å phases show phlogopite-like layer stacking in good agreement with previously published structures based on powder X-ray diffraction data for samples quenched from high-pressure and high-temperature experiments. The calculations show that the 10-Å phase with x=2.0 is unstable at ambient conditions. The computed structures at P=5.5 GPa and T=750 K, well within the known stability field of the 10-Å phase, change significantly with water content, reflecting changing H-bonding configurations. For x=2/3, the layer stacking is talc-like, and for x=1.0, it is phlogopite-like. The calculations show that transformation between these two stackings occurs readily, and that the talc-like stacking for the x=2/3 composition is unlikely to be quenchable to ambient conditions. For x=2.0, the layer stacking at P=5.5 GPa and T=750 K is different than any previously proposed structure for a 10-Å phase. In this structure, the neighboring basal oxygens of adjacent magnesium silicate layers are displaced by b/3 (about 3 Å) resulting in the Si atoms of one siloxane sheet being located above the center of the six-member ring across the interlayer. The water molecules are located 1.2 Å above the center of all six-member rings and accept H-bonds from the OH groups located below the rings. The b/3-displaced structure does not readily transform to either the talc-like or phlogopite-like structure, because neither of these stackings can accommodate two water molecules per formula unit. There is likely to be a compositional discontinuity and phase transition between the b/3-displaced phase and the phase with phlogopite-like stacking. The simulations reported here are the first to use the recently developed CLAYFF force field to calculate mineral structures at elevated pressures and temperatures.     

高温气相色谱与石油分析

气相色谱最高柱温主要受柱系统技术水平的限制。使用耐高温如４００℃以上的固定相,改善配套部件的某些性能,可以将传统气相色谱的柱温提高到３２５℃以上。高温气相色谱的应用将为高分子量烃类研究提供重要的分离鉴定手段。综合国内外研究动态论述了高温气相色谱在原油的模拟蒸馏、高蜡原油分析及石蜡产品表征等几方面的研究现状和发展方向。     

有机蒙脱石层间微结构的分子模拟

采用分子动力学模拟方法,对舍烷基长链阳离子表面活性剂改性有机蒙脱石的层间域内分子环境及烷基长链排列状况进行模拟研究,并考察改性剂负载量与层间域含水量的改变对烷基链排列方式和活动性以及表面活性剂离子中N,C原子的分布状况的影响.1.0倍阳离子交换容量改性的有机蒙脱石在含少量水的情况下(干态),N,C原子均呈双层分布,表明烷基长链为双层平卧排列.含水量的提高(湿态)会导致烷基链从双层分布向在层闻域内均匀分布转变.2.0倍阳离子交换容量改性的有机蒙脱石在舍少量水的情况下(干态),烷基链呈双层倾斜分布于层间域内,烷基链的头部靠近四面体片层.含水量的提高(湿态)对烷基链在层间域内分布状态影响有限,但会导致烷基链整体向层间域中心平面移动,水分子优先占据靠近四面体片层的位置.     

鄱阳湖流域蚌类环境DNA宏条形码引物的筛选验证

环境DNA技术是一种非侵入、高灵敏、高效率且对环境无破坏性,对生物体无损伤的调查工具.为了筛选适合于蚌类环境DNA生物多样性研究的宏条形码引物,本研究通过对鄱阳湖流域24种常见蚌的基因组DNA进行普通扩增和高通量测序筛选了11对引物(设计了9对通用引物及从相关文献中引用了2对引物),结果显示引物cytb和16S rRN...     

基于高通量测序的表层水体纤毛虫多样性评估方法比较与优化

基于扩增子的高通量测序技术广泛应用于微型生物多样性的研究, 不同的测序手段和数据分析流程, 影响着微型生物多样性与群落结构的分析结果。本研究以易于形态鉴定的砂壳纤毛虫作为研究对象, 比较DNA测序、RNA测序和形态学方法检获的多样性和物种组成等, 探究序列分析流程中关键步骤: 嵌合体处理、可操作分类单元分析方法选择、合并相似分类单元以及去除稀有类群等对多样性结果的影响。研究结果显示无论基于DNA还是RNA的分子手段与形态学方法检获的主要物种基本一致, 与DNA测序相比, RNA测序检获的物种数少, 但差异不显著。基于97%以上相似度聚类和单核苷酸变异所得群落结构相似, 无显著差异; 且所有分析方法都能在一定程度上反映出自然界中不同类群的相对丰度。相较于单核苷酸变异和其他相似度阈值, 99%相似度下聚类所得多样性更为接近形态学结果。去除嵌合体和稀有类群(去除阈值: DNA测序0.05%; RNA测序0.07%), 可明显改善分子多样性虚高的问题。本研究为纤毛虫等真核微生物的分子多样性研究提供了科学的数据分析流程, 对未来真核微生物多样性研究具有指导意义。