Monte-Carlo-self consistent field method in the polyelectrolyte theory

A new time saving numerical method for calculation of equilibrium potential and density distribution of mobile ions around the polyion in a polyelectrolyte system is proposed: the region around the polyion is being divided into two zones-internal and external; in the internal zone all the ions are accounted explicity with the aid of Monte-Carlo procedure; in the external zone the combined Monte-Carlo-self consistent field method proposed earlier is applied, an exchange of ions between regions is being implied. For 1:1 electrolyte the optimal choice of the boundary between the zones has been demonstrated. As an example of a more complicated system calculation for 2:2:1:1 electrolyte was carried out.     

Monte Carlo-Self Consistent Field Study of the Symmetrical Models of Polyelectrolytes

Abstract

Time saving procedures unifying Monte Carlo and self consistent field approaches for the calculation of equilibrium potentials and density distributions of mobile ions around a polyion in a polyelectrolyte system are considered. In the final version of the method the region around the polyion is divided into two zones—internal and external; all the ions of the internal zone are accounted for explicitly in a Monte Carlo procedure, in the external zone the self consistent field approximation is applied with an exchange of ions between regions. Simulations are carried out for cylindrical and spherical polyions in solutions with mono-and divalent ions and their mixtures. The results are compared with Poisson—Boltzmann approximation and experimental data on intrinsic viscosity.     

基于融合理念的公立医院内部绩效考核体系探索研究

目的 建立与公立医院目标任务及外部绩效评价相匹配的内部绩效考核体系。方法 监控样本公立医院内部绩效考核体系的运行状态,对现行内部绩效考核体系的运行效果及医务人员反馈意见进行分析。调研管理部门、临床科室,访谈部门科室管理人员。结果 总结了现行内部绩效考核体系待改进的问题,提出基于医疗过程和医疗结果相结合进行全面评价、改进内部绩效工资测算方法、建立完善职能部门绩效评价体系、建立绩效沟通数据平台、融合政策执行评估的改进方案。结论 内部绩效考核体系的动态改进是公立医院实现医院目标任务、执行外部绩效评价的必然要求。     

Dynamics of trace metals in the system water – soil – plant – wild rats – tapeworms (Hymenolepis diminuta) in Maglizh area,Bulgaria

BackgroundThe impact of chemical elements on the biosphere is a function of their concentration and chemical form. Elucidation and prognosing of the latters in water basins and soil extracts is of particular significance for the assessment of their bioaccumulation in plants and animals.ObjectivesTrace metals dynamics in the system water – soil–plant–wild rats – Hymenolepis diminuta in two agro-industrial zones (East and West) around Maglizh city, Bulgaria were investigated through experimental studies and thermodynamic modelling of the chemical species.MethodsSamples from surface waters of rivers, their nearby uncultivated soils, meadow uncultivated vegetation (Ranunculus acris and Gramineae) and field rats were collected. In situ measurements and laboratory analyses were performed for the determination of the physico-chemical characteristics and total concentrations of Al, Fe, Mn, Ni, Cu, Zn and Pb. The distribution of their dissolved chemical species in water samples and in the aqueous soil extracts was calculated using a thermodynamic approach. The relationship chemical species - bioaccumulation was discussed.ResultsWaters and soils in the East zone of Maglizh area were found to be more polluted compared to those in the West one, regarding Ni, Mn, Zn, Pb and Cu, while Mn and Cu displayed the highest mobility in West zone soils. Trace metals contents in Ranunculus acris exceed that in Gramineae, since the highest accumulation factors were calculated for Cu and Zn. The highest accumulation in rats was found for Zn followed by Cu, being higher in the West zone. Thermodynamic modelling shows that Mn²⁺ free ions are dominant in both waters and aqueous soil extracts. Ni²⁺ and Zn²⁺ ions followed by metal-organic complexes are dominant in waters of East zone while metal-organic complexes followed by free ions are dominant in waters of West zone and both soil extracts. Metal-organic complexes are dominant for Fe, Cu and Pb in all samples studied, while mainly hydroxy forms (Al(OH)₄⁻) followed by metal-organic complexes are typically for Al depending on pH.ConclusionsExperimentally established bioaccumulation of trace metals in the studied vegetation and rats is a consequence of the total concentration of trace metals in waters and soils, their mobility and chemical species. The dominance of organic complexes of trace metals is a prerequisite for their bioaccumulation in plants. Rats are in direct contact with the soil solution and therefore, of importance is the content of free ions of Mn²⁺, Ni²⁺, Zn²⁺, which are easily absorbed through the skin. The host-helminth system wild rat/H. diminuta could be used as a bioindicator for trace metals pollution.     

Cuticle Ultrastructure of Criconemella curvata and Criconemella sphaerocephala (Nemata: Criconematidae)

Cuticle ultrastructure of Criconemella curvata and C. sphaerocephala females is presented; males were available only in the second species. Ultrathin sections revealed three major zones: cortical, median, and basal. The cortical zone in the females consists of an external and internal layer. In C. curvata the external layer is trilaminate and at each annule it is covered by a multilayered cap. In C. sphaerocephala the trilaminate layer is lacking and the external cortical layer includes an osmophilic coating. In both species the internal layer consists of alternate striated and unstriated sublayers. The median zone is fibrous with a central lacuna and the zone is interrupted between the annules. The basal zone of the cuticle is striated and narrower between each annule. The cuticle of the C. sphaerocephala male is typical of Tylenchida, except under both lateral fields; the striated layer becomes forked at the first incisure and the innermost two prongs of the fork overlap each other, resulting in a continuous striated band.     

Thermodynamics of polyelectrolyte solutions. An empirical extension of the manning theory to finite salt concentrations

The range of application of the Manning theory of polyelectrolyte solutions (J. Chem. Phys., 51 , 924 (1969)) is extended to finite concentrations of simple electrolyte by the empirical superposition of excess free energies arising from (i) interactions between mobile ions and polyions and (ii) mutual interactions between mobile ions. A comparison of published results with the modified theory shows excellent agreement over a wide range of concentrations. Results for a polyelectrolyte of low charge density suggest that the effective inter-charge spacing may be less than that of the fully extended polyion.     

Environmental exposure to uranium in a population living in close proximity to gold mine tailings in South Africa

BackgroundGold mining activities in South Africa resulted in contamination of residential environment with uranium-rich wastes from mine tailings. Health of the people living around the mine tailings could be affected by uranium exposure due to its hazardous chemotoxic and radiological properties.MethodsWe conducted a cross-sectional study to assess i) uranium (U) concentrations in individual hair samples of children and adults living in close proximity to mine tailings in Northeast- Soweto in Johannesburg, South Africa, and ii) the association between U concentrations in hair and various factors, including zone of residence, socio-demographic and housing characteristics. Sampling sites were divided into three zones based on the distance between a dwelling and a cluster of mine tailings (zone 1: <= 500 m, zone 2: 2–3 km away, zone 3: 4–5 km away). U concentrations in hair samples were measured using inductively coupled plasma mass spectrometry. To test the association between U concentrations and selected factors we used robust regression models with log-transformed U concentrations.ResultsAmong 128 subjects with available U measurements, 63 (49%) were children (ages 7–15 years) of which 38 were girls, the remaining 65 (51%) were adult females. Mean (median) U concentration in hair samples was 143 (92) µg/kg. In the mutually adjusted analyses, only an inverse association between age and U concentration in hair remained statistically significant, with geometric mean in children being 2.1 times higher compared to adults (P < 0.001). There was no evidence of an association between zones and U concentration (P = 0.42).ConclusionsThere was little evidence of association between U concentration in hair and distance from the mine tailings within the 5 km range, but overall concentrations were elevated compared to general population samples in other parts of the world. Children had statistically significantly higher geometric mean of uranium concentration in hair compared to adults. The results are important for improvement of mining waste policies and implementation of health monitoring and protective measures in populations at risk.Article categoryResearch Article     

基于弹性网络模型的蛋白质变构路径与关键残基识别研究

目的 变构效应在蛋白质生物学功能执行过程中发挥着重要的调控作用，如何基于蛋白质空间结构，有效识别变构信号的传播路径和关键的残基位点是蛋白质结构-功能关系研究领域的热点科学问题。方法 本研究利用基于弹性网络模型（elastic network model，ENM）的力分布计算方法，通过分析蛋白质对外力的响应过程，来识别体系的变构路径以及变构过程中的关键残基。在该方法中，对蛋白质的关键变构位点施加外力，通过对体系形变以及内力分布情况的分析，有效识别与外力承载区域形变相耦合的关键残基，从而得到力信号在蛋白质结构内的传播路径。结果 利用该方法研究了人类磷酸甘油酸激酶（human phosphoglycerate kinase，hPGK）和蛋白质酪氨酸磷酸酶（protein tyrosine phosphatase，PTP）PDZ2结构域的变构调控路径和关键残基。对于hPGK，识别出从底物结合位点到铰链区的两条变构信号传导路径。对于PTP PDZ2，也成功识别出从配体结合位点传递到蛋白质远端的两条长程变构调控路径。计算结果与实验和分子动力学（molecular dynamics，MD）模拟得到的结果一致。结论 本研究为蛋白质体系关键残基识别及变构路径研究提供了有效的分析方法。     

A Kinetic Approach to the Prediction of RNA Secondary Structures

Abstract

A new approach to the prediction of secondary RNA structures based on the analysis of the kinetics of molecular self-organisation is proposed herein. The Markov process is used to describe structural reconstructions during secondary structure formation. This process is modelled by a Monte-Carlo method. Examples of the calculation by this method of the secondary structures kinetic ensemble are given. Distribution of time-dependent probabilities within the ensembles is obtained.

An effective method for search for the equilibrium ensemble is also suggested. This method is based on the construction of a tree of all possible secondary structures of RNA. By ascribing a probability for each structure (according to its free energy) the Boltzmann equilibrium ensemble can be obtained.     

基于宏基因组技术分析全球不同温度带土壤微生物多样性

【背景】温度在塑造大尺度的土壤微生物群落方面发挥了重要作用,但目前针对全球不同温度带大尺度土壤微生物多样性方面的研究十分缺乏。【目的】明确不同温度带大尺度土壤微生物组成和功能的差异变化。【方法】从宏观的角度运用宏基因组技术对不同温度带土壤微生物群落的组成和功能进行分析。【结果】细菌的物种多样性随着温度带纬度的升高而增多,真菌的物种多样性在温带最多,在寒带最小且假丝酵母属(Candida)占绝对优势。3个温度带间除物种多样性存在差异外,微生物群落中物种丰度差异也较大,优势属和特殊属各有不同。其中值得注意的是,假单胞菌属(Pseudomonas)和芽孢杆菌属(Bacillus)的丰度在不同温度带间存在显著差异,且随着温度带纬度的升高而增多,而链霉菌属(Streptomyces)、地嗜皮菌属(Geodermatophilus)、红色杆菌属(Rubrobacter)和小单孢菌属(Micromonospora)的丰度随温度带纬度的升高而降低。在功能方面,发现与翻译后修饰、蛋白质周转、伴侣(posttranslational modification, protein turnover, chap...     

Investigation of the ‘double cross’ splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation

Elucidating the mechanical response of diamond is a difficult task due to its ultrahard nature. Here, we applied a molecular dynamics (MD) method to investigate the mechanical response of single-crystal diamond under nanoindentation. There was no obvious “pop in” phenomenon on the load–depth curve, and the elastic modulus deduced from the curve was 1128 GPa, which was similar to the value obtained from experimental measurements. Results from computed tomography (CT) and the coordination number showed that the distribution of the mismatched C atoms around the deformation zone took the form of a ‘double cross.’ The atoms around the indenter tip could be divided into two zones, a translation zone and a lattice distortion zone, based on their movements. Subsequent first-principles calculations revealed that the C-atom displacement barrier varied significantly with direction, which resulted in shear stress between the two zones and the formation of the double-cross splitting.

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Graphical Abstract The displacement of the atoms around the indenter tip

     

Silver staining analysis on spermatozoa of Nucella lapillus (Gastropoda,Prosobranchia)

Summary

Sperm of Nucella lapillus was studied by electron microscopy, including the application of a cytochemical silver method. Using silver impregnation a dense precipitation of Ag granules in spermatocyte II nucleoli was seen over the fibrillar component and a slight one in the granular component. On longitudinal sections of the spermatozoon the results demonstrate that argyrophilic proteins are located in the external limiting zone of the acrosome in the anterior portion of the nucleus between the cytoplasmic and the nuclear membranes, in the posterior end of the nucleus and in the terminal portion of the middle region. These data indicate an affinity for silver in areas of the cytoplasm containing microtubules and in zones of transition.     

Influence of altitude on the distribution pattern of flora in a protected area of Western Himalaya

IntroductionDistribution pattern and diversity of flora was compared along an altitudinal gradient using the stratified random sampling design for identifying major plant communities of Kedarnath Wildlife Sanctuary of Garhwal Himalaya, India. The reconnaissance of flora is presented, along with the analysis of the distribution of species, genera, and families within five (5) altitudinal zones. Kedarnath Wildlife Sanctuary which is situated in the Indian Himalayas harbours a rich variety of flora and fauna. The Himalayas are recognized for diverse vegetation distributed over a wide range of topographical conditions.ResultsThe analysis of diversity within five (5) altitudinal zones was carried out and a total of 324 plant species, representing 219 genera belonging to 92 families, were found. The dominant family was Asteraceae; the co-dominant family was Rosaceae, followed by Lamiaceae and Ranunculaceae. Eight (8) families were observed in all the altitudinal zones, while forty (40) families were observed in a single altitudinal zone, and the remaining forty-four (44) families were found in more than one (1) altitudinal zone. Most of the tree species were contagiously distributed, but a few of them were randomly distributed in all the altitudinal zones. The shrubs and herbs were contagiously distributed in all the altitudinal zones. The correlation analysis (P < 0.05) between altitude and number of species showed that altitude is negatively correlated with tree (r = −0.96), shrub (r = −0.61), and herb species (r = −0.20). As per the cluster analysis of tree layer, altitudinal zone - III (2450–2650 m) and altitudinal zone - IV (2900–3100 m) were found most similar. Altitudinal zone–V (3350–3550 m) was found to be dissimilar from the other zones for herbs.ConclusionsAlthough species composition varies with altitude, but there is a complex relationship between species richness and altitudinal gradient. A decreasing pattern in both species richness and family richness for trees, shrubs and herbs, was recorded with increasing altitude. The predominant factors underlying this variability in plant species and biogeography appear to be climatic and specific to each taxonomic group.     

Phospholipase activity and virulence of pathogenic leptospirae

Results of investigation of phospholipase activity and virulence of pathogenic leptospirae on a solid nutrient medium using the method of agar layers with 1% of L-lecithin in the medium of the second layer are presented. It has been demonstrated that only one zone of translucent medium is formed around the colonies of pathological leptospirae, which is obviously due to the release of phospholipase A. The examined virulent strains of pathogenic leptospirae were found to exhibit greater phospholipase activity (width of the translucent zones being 5.0 +/- 0.34 mm) than the avirulent strains (width of the zones being 1.5 +/- 0.11 mm).     

乳腺癌超声征象与ER、PR、连环蛋白p120、癌基因CerbB-2、原癌基因Her-2/neu表达的关系研究

目的:探讨乳腺癌超声征象与雌激素受体(ER)、孕激素受体(PR)、连环蛋白p120、癌基因CerbB-2、原癌基因Her-2/neu表达的关系。方法:将2014年10月至2017年10月我院收治的50例乳腺癌患者纳入本研究,术前获得患者完整乳腺超声图像资料,术后通过免疫组织化学法检测ER、PR、CerbB-2、Her-2/neu和p120的表达情况。记录超声检查与组织标本检测结果,比较不同乳腺癌超声征象中ER、PR、CerbB-2、Her-2/neu和p120的表达情况。结果:p120阴性表达率为62.00%,ER阳性表达率为50.00%,PR阳性表达率为36.00%,CerbB-2阳性表达率为74.00%,Her-2/neu阳性表达率为30.00%。病灶边缘有毛刺征、周边有高回声晕征、无淋巴结转移患者的ER阳性表达率高于病灶边缘无毛刺征、周边无高回声晕征、淋巴结转移者(P0.05);病灶边缘有毛刺征、周边有高回声晕征患者的PR阳性表达率高于病灶边缘无毛刺征、周边无高回声晕征者(P0.05);内部有微小钙化、血流显像分级2-3级、淋巴结转移患者的p120阴性表达率高于内部无微小钙化、血流显像分级0-1级、无淋巴结转移者(P0.05);内部有微小钙化、血流显像分级2-3级、淋巴结转移患者的CerbB-2阳性表达率高于内部无微小钙化、血流显像分级0-1级、无淋巴结转移者(P0.05);内部有微小钙化、淋巴结转移患者的Her-2/neu阳性表达率高于内部无微小钙化、无淋巴结转移者(P0.05)。结论:乳腺癌超声征象与ER、PR、CerbB-2、Her-2/neu和p120的表达有紧密联系,可为治疗方案拟定提供参考。     

公立医院内部绩效工资分配三阶段测算方法研究

目的 建立适应公立医院改革背景的医院内部绩效工资分配测算方法。方法 监控样本医院内部绩效工资分配的运行情况,梳理绩效工资分配测算方法的短板。进行文献研究、医务人员访谈,分析医务人员反馈意见。对绩效工资分配模拟测算结果进行对比分析。结果 建立了包含基础奖、完成率奖、超额奖的三阶段测算方法,依据科室在各阶段的贡献程度测算绩效工资。三阶段测算方法能有效实现医院控制内部绩效工资分配的效率与公平的平衡,方法运行稳健。结论 三阶段测算方法促进医院改进内部绩效工资分配工作的质量和效率。     

Enniatin B and Valinomycin as Ion Carriers: An Empirical Force Field Analysis

Abstract

The alkali-ion binding properties of two natural depsipeptide ion carriers, enniatin B (EnB) and valinomycin (VM), are examined and compared by the empirical force field method. While VM has been shown to bind preferentially K⁺, Rb⁺, and Cs⁺ over Na⁺ in most solvents, EnB is considerably less specific.

We find that EnB forms two kinds of complexes, internal and external. In internal complexes, the ion binds to all six carbonyl oxygens, while in external ones, only three oxygens, preferentially those of the D-hydroxy-isovaleryl residues, are bound. The size of the internal cavity is best suited for Na⁺, while K⁺ and Rb⁺ squeeze in asymmetrically by distorting the molecule, and Cs⁺ not at all. External binding is much less specific. Since internal complexes possess much higher strain energies than external ones, the latter may be at least as stable as the former, even in fairly non-polar solvents.

VM is calculated to bind only internally, and with much less strain energy than EnB. The size of its internal cavity is well suited for binding the ions K⁺, Rb⁺, and Cs⁺, but is too big for Na⁺. The difference between the binding energies of Na⁺ and K⁺ is much smaller than that between the corresponding hydration enthalpies, thus explaining the binding preference for the latter ion.     

Ultrastructural study of the spermatozoon of Heterolebes maculosus (Digenea,Opistholebetidae), a parasite of the porcupinefish Diodon hystrix (Pisces,Teleostei)

This paper describes the ultrastructure of the mature spermatozoon of Heterolebes maculosus. It is the first study of this kind concerning the Opistholebetidae (Platyhelminthes, Digenea). The ultrastructural elements observed in the spermatozoon are: two axonemes with 9+“1” pattern of Trepaxonemata and their attachment zones, two mitochondria, a nucleus, cortical microtubules, external ornamentation of the plasma membrane and spine-like bodies. The number and the disposition of cortical microtubules, the organisation of 11 cortical microtubules disposed in semi-circle around the first mitochondrion in the external ornamentation region and the organisation of the posterior part of the spermatozoon are discussed. Three principal types of posterior part of digenean spermatozoa are proposed. The similarity between the spermatozoon of the Opistholebetidae H. maculosus and Opecoelidae enables us to confirm that these two families are closely related.     

The Growth Rate of Successive Leaves of Wheat Plants in Relation to Sugar and Protein Concentrations in the Extension Zone

The growing part of a wheat leaf (the extension zone) is loocatedat the leaf base and following from this it was proposed thatthe absolute leaf extension rate (L_er) can be partitioned intotwo components: the length of the extension zone (L_ez) and therelative extension rate of that extension zone (R_ez). R_ez isan appropriate measure of the efficiency of leaf growth forcomparing different leaves. This model of a wheat leaf was thenused to investigate whether differences in growth rates betweensuccessive leaves on wheat plants were due to differences inhexose sugar or protein concentrations within the extensionzone. Measurements were done in an irrigated field crop suppliedwith 0, 3, 10, or 30 kg N ha^–1 per week. The mean values of L_er at 15 °C increased with leaf numberand with nitrogen supply as did values for L_ez. In contrastR_ez at 15 °C declined from 0.9 d^–1 for the first leavesto 0.3 d^–1 for the flag leaf. Nitrogen supply had littleeffect on R_ez. A separate measure of the efficiency of leafgrowth, the responsiveness of L_er to temperature (measured asthe slope of the temperature response curve), also decreasedwith leaf number by the same order as R_ez and was similarlyunaffected by nitrogen supply. The protein concentrations in the extension zones of the firstleaves were around 40 mg g^–1 fr. wt. and this declinedto approximately 20 mg g^–1 fr. wt for leaves emergingafter tillers emerged and remained low thereafter. Protein concentrationswere not correlated with the external supply of nitrogen. Hexosesugar concentrations followed a reverse pattern of increasingin the later order leaves and these also increased as nitrogensupply decreased. Both R_ez and the responsiveness of L_er to temperature were positivelycorrelated with the protein concentration, the relationshipin each case being described by a rectangular hyperbola equation(P < 0.01), and negatively correlated with hexose concentrations.It was concluded that internal competition between growing pointsfor reduced nitrogen caused the observed effects. However, differencesin protein concentrations may not simply reflect differencesin enzyme concentrations; rather these differences may indicatechanges in some other character such as cell numbers.