Next-Nearest-Neighbor Tight-Binding Model of Plasmons in Graphene

In this paper we investigate the influence of the next-nearest-neighbor coupling on the spectrum of plasmon excitations in graphene. The nearest-neighbor tight-binding model was previously considered to calculate the plasmon spectrum in graphene [1]. We extend these results to the next-nearest-neighbor tight-binding model. As in the calculation of the nearest-neighbor model, our approach is based on the numerical calculation of the dielectric function and the loss function. We compare the plasmon spectrum of the two models and discuss the differences in the dispersion.

Structure,Binding Characteristics,and 3D Model Prediction of a Newly Identified Odorant-Binding Protein from the Cotton Bollworm,Helicoverpa armigera (Hübner)

The full-length sequence of the odorant binding protein 5 gene,HarmOBP5,was obtained from an antennae cDNA library of cotton bollworm,Helicoverpa armigera （Hübner）.The cDNA contains a 444 bp open reading frame,encoding a protein with 147 amino acids,namely HarmOBP5.HarmOBP5 was expressed in Escherichia coli and the recombinant protein was purified by affinity chromatography.SDS-PAGE and Western blot analysis demonstrated that the purified protein can be used for further investigation of its binding characteristics.Competitive binding assays with 113 odorant chemicals indicated that HarmOBP5 has strong affinity to some special plant volatiles,including （E）-β-farnesene,ethyl butyrate,ethyl heptanoate,and acetic acid 2-methylbutyl ester.Based on three-dimensional （3D） model of AaegOBP1 from Aedes aegypti,a 3D model of HarmOBP5 was predicted.The model revealed that some key binding residues in HarmOBP5 may play important roles in odorant perception of H.armigera.This study provides clues for better understanding physiological functions of OBPs in H.armigera and other insects.

Binding Energy, Root Mean Square Radius and Magnetic Dipole Moment of the Triton Nucleus

The basis functions of the translation invariant shell model are used to construct the ground state nuclear wave functions of 3H. The used residual two-body interactions consist of central, tensor, spin orbit and quadratic spin orbit terms with Gaussian radial dependence. The parameters of these interactions are so chosen in such a way that they represent the long-range attraction and the short-range repulsion of the nucleon-nucleon interactions. These parameters are so chosen to reproduce good agreement between the calculated values of the binding energy, the root mean-square radius, the D-state probability, the magnetic dipole moment and the electric quadrupole moment of the deuteron nucleus. The variation method is then used to calculate the binding energy of triton by varying the oscillator parameter which exists in the nuclear wave function. The obtained nuclear wave functions are then used to calculate the root mean-square radius and the magnetic dipole moment of the triton.

Binding Energy, Root-Mean Square Radius and Magnetic Dipole Moment of the Nucleus 6Li

In this work, we have applied the translation invariant shell model with number of quanta of excitations N=2,4,6,8and 10 to define the ground-state eigenenergies and their corresponding normalized eigenstates, the root mean-square radius, and the magnetic dipole moment of the nucleus 6Li. We have computed the necessary two-particle orbital fractional parentage coefficients for nuclei with mass number A=6and number of quanta of excitations N=10, which are not available in the literature. In addition, we have used our previous findings on the nucleon-nucleon interaction with Gaussian radial dependencies, which fits the deuteron characteristics as well as the triton binding energy, root-mean square radius and magnetic dipole moment. The numerical results obtained in this work are in excellent agreement with the corresponding experimental data and the previously published theoretical results in the literature.

THE GENERALIZED RIEMANN PROBLEM FOR A SCALAR NONCONVEX COMBUSTION MODEL-THE PERTURBATION ON INITIAL BINDING ENERGY

In this article, we study the generalized Riemann problem for a scalar non- convex Chapman-Jouguet combustion model in a neighborhood of the origin （t 〉 0） on the （x, t） plane. We focus our attention to the perturbation on initial binding energy. The solutions are obtained constructively under the entropy conditions. It can be found that the solutions are essentially different from the corresponding Riemann solutions for some cases. Especially, two important phenomena are observed： the transition from detonation to deflagration followed by a shock, which appears in the numerical simulations [7, 27]; the transition from deflagration to detonation （DDT）, which is one of the core problems in gas dynamic combustion.

Size dependence of biexciton binding energy in single InAs/GaAs quantum dots

This paper studies the size dependence of biexciton binding energy in single quantum dots （QDs） by using atomic force microscopy and micro-photoluminescence measurements. It finds that the biexciton binding energies in the QDs show ＂binding＂ and ＂antibinding＂ properties which correspond to the large and small sizes of QDs, respectively. The experimental results can be well interpreted by the biexciton potential curve, calculated from the exciton molecular model and the Heitler London method.

The Strong Cooperativity of Dioxygen Binding by Dicobalt(II) Diporphyrin Compounds in Nonaqueous Solution at Room Temperature

Thermodynamic data were determined for the reversible binding of O 2 to two compounds of dicobalt(II) di(meso tetra phenyl)porphyrin derivatives with different lengths of diamidoaliphatic bridge (abbreviated to Co 2PP 8 and Co 2PP 4) in N,N dimethylformamide at room temperature. The partial pressure of dioxygen necessary for half oxygenation ( P 1/2 ) and Hill coefficient ( n ) at 298 K were determined as follows: P 1/2 =54.2 kPa, n =2.0 for Co 2PP 8 and P 1/2 =6.8 kPa, n =1.8 for Co 2PP 4,respectively. The rate equations of reversible oxygen binding by Co 2PP 8 were determined and the reaction path was proposed. The results of thermodynamic and kinetic studies indicate that there exists strong cooperative effect during oxygenation of the compounds. The ESR observation reveals that the dioxygen complexes formed in the solutions are of superoxo (Co O - 2) type.

Computational Determination of the Binding Mode of α-Conotoxin to Nicotinic Acetylcholine Receptor

Abstract Conotoxins belong to the large families of disulfide-rich peptide toxins from cone snail venom, and can act on a broad spectrum of ion channels and receptors. They are classified into different subtypes based on their targets. The a-conotoxins selectively inhibit the current of the nicotinic acetylcholine receptors. Because of their unique selectivity towards distinct nAChR subtypes, a-conotoxins become valuable tools in nAChR study. In addition to the X-ray structures of a-conotoxins in complex with acetyleholine-binding protein, a homolog of the nAChR ligand-binding domain, the high-resolution crystal structures of the extracellular domain of the al and a9 subunits are also obtained. Such structures not only revealed the details of the configuration of nAChR, but also provided higher sequence identity templates for modeling the binding modes of a-conotoxins to nAChR. This mini-review summarizes recent modeling studies for the determination of the binding modes of a-conotoxins to nAChR. As there are not crystal structures of the nAChR in complex with conotoxins, computational modeling in combination of mutagenesis data is expected to reveal the molecular recognition mechanisms that govern the interactions between a-conotoxins and nAChR at molecular level. An accurate determination of the binding modes of a-conotoxins on AChRs allows rational design of a-conotoxin analogues with improved potency or selectivity to nAChRs.

Analysis and Experimental Study on the Friction Force at the Binding Point of Flexible Cable on Satellite

Mainly for the problem that the friction force generated by the existing process of bind-ing,fixing and fastening the flexible cable on the satellite is unknown,the friction force analysis and experimental research on the binding point of the flexible cable are carried out.The equivalent model of the cable bundle bound by nylon cable ties is established,the force on the binding point is analyzed,and the empirical formula for calculating the friction force at the binding point is estab-lished.The formula shows that the friction force is related to the cable bundle diameter,the number of winding cycles of silicone rubber tape,the width of nylon cable ties,and the binding force.The friction force tests of the cable diameter of 5.06 mm,8.02 mm,24.02 mm,38.04 mm under different winding turns of tape were carried out,which was compared with the theoretical calculation value.It is concluded that the calculation accuracy of the theoretical model is more than 95%,which can estimate the actual friction force value accurately.This provides a reference and basis for the theoretical and experimental research on the friction force of the flexible cable binding point on satellite.

Pairing Effect on the Binding Energy Curve of N = Z Atomic Nuclei

The saw-tooth phenomenon on the binding energy curve of N = Z nuclei is due to the low binding energy between the α-particles. It was suspected by Gamow to be of van der Waals type, found here to be deuteron bonds. The binding energy per nucleon, in absolute value, of an α-particle is larger than any other combination of 4 nucleons. Therefore, the binding energy per nucleon is low for odd-odd N = Z nuclei and maximum for even-even N = Z nuclei. The assumption of N = Z nuclei to be an assembly of α-particles and deuteron bonds predicts the binding energy of the 32 first N = Z nuclei with a rms deviation of 0.25 MeV.

Glycoproteomics analysis of plasma proteins associated with Opisthorchis viverrini infection-induced cholangiocarcinoma in hamster model

Objective: To apply lectin affinity chromatography and glycoproteomics-based LC-MS/MS to preliminarily investigate the possible potential plasma biomarkers of Opisthorchis viverrini(OV)-associated CCA in OV/dimethylnitrosamine(DMN)-induced CCA hamster model. Methods: Nine Syrian hamsters were divided into 3 groups as follows(n=3 each): normal(healthy control group); OV group; and OV/DMN group(CCA group). Pooled plasma samples collected from animals in each group at the 6th month post-infection with OV metacercarae were subjected to glycoproteomics analysis. Glycoproteins in the pooled sample from each group were initially isolated by concanavilin A(Con A)-based affinity chromatography. The expression of glycoproteins isolated by both enrichment methods were determined using LCMS/MS. Results: Among the 24 Con A-binding glycoproteins isolated, two proteins, N-myc downstream regulated gene 1(NDRG1) and fetuin-B(FETUB) were found up-regulated only in the samples from the OV and control groups, but not in the OV/DMN(CCA) groups. On the other hand, one protein, i.e., NSFL1 cofactor p47 isoform x3(NSFL1C) was found only in the samples from OV/DMN(CCA) and control groups, but not in the OV group. The remaining 21 proteins were upregulated in the samples from all groups. Conclusions: NDRG1, FETUB and NSFL1 C glycoproteins isolated by Con A-based affinity chromatography could be potential biomarkers for CCA. Plasma samples with negative for NDRG1 and FETUB proteins but positive for NSFL1 C are likely to be OV-associated CCA. Nevertheless, this conclusion remains to be confirmed whether this battery test can discriminate OV-associated CCA from other risk factors.

Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model

The ground state properties of superheavy nuclei are systematically calculated by the macroscopic-microscopic (MM) model with the Nilsson potential.The calculations well produced the ground state binding energies,α-decay energies,and half lives of superheavy nuclei.The calculated results are systematically compared with availableexperimental data.The calculated results are also compared with theoretical results from other MM models and fromrelativistic mean-field model.The calculations and comparisons show that the MM model is reliable in superheavy regionand that the MM model results are not very sensitive to the choice of microscopic single-particle potential.

Quantum Isomorphic Shell Model: Multi-Harmonic Shell Clustering of Nuclei

The present multi-harmonic shell clustering of a nucleus is a direct consequence of the fermionic nature of nucleons and their average sizes. The most probable form and the average size for each proton or neutron shell are here presented by a specific equilibrium polyhedron of definite size. All such polyhedral shells are closely packed leading to a shell clustering of a nucleus. A harmonic oscillator potential is employed for each shell. All magic and semi-magic numbers, g.s. single particle and total binding energies, proton, neutron and mass radii of 40Ca, 48Ca, 54Fe, 90Zr, 108Sn, 114Te, 142Nd, and 208Pb are very successfully predicted.

基于JBind框架的Java和XML数据绑定分析

描述了SAX、DOM处理XML时的特点,分析了数据绑定原理,总结了JBind绑定框架的特征。JBind框架根据XML Schema生成绑定 代码,构建前端访问存储在XML文档里的数据,并提出了XML码的概念。最后与其他绑定框架做了对比分析。

Investigation on the deformation of Ne and Mg isotope chains within relativistic mean-field model

Ne and Mg isotope chains are investigated based on constrained calculations in the framework of a deformed relativistic mean-field （RMF） model with the NL075 parameter set. The calculated quadrupole deformation and binding energy are compared with other theoretical results as well as the available experimental data. It shows that the calculated deformations of Ne and Mg with the NL075 are more accurate than those obtained with the NL-SH. It is predicted that ^19,29,32Ne and ^20,31Mg maybe have a triaxial deformation and ^25-28Ne and ^27-30Mg exhibit a shape coexistence probably. The closure effect of neutron number N=8 for ^20Mg is predicted to be very weak.

Pharmacokinetic-Pharmacodynamic modeling of the analgesic effect of bupredermTM, in mice

Purpose: BupredermTM-Buprenorphine transdermal delivery system (BTDS) was developed for the treatment of post-operative and chronic pains. This study examined the relationship between the plasma concentration of buprenorphine and its analgesic effect (tail flick test) in order to assess the usefulness of pharmacokinetic-pharmacodynamic (PK-PD) modeling in describing this relationship. Methods: After patch application, plasma concentrations of bu- prenorphine in mice were measured for 72 hours with a validated LC/MS/MS system, and the analgesic effects were assessed by tail flick test for the period of 24 hours. A modified two- compartment open model was used to explain the PK properties of BTDS, and the PD model was characterized by slow receptor binding. Results: The peak buprenorphine level in plasma was achieved at 1-24 h and the effective therapeutic drug concentration was maintained for 72 hours. BupredermTM induced prolongation of tail-flick latency in a dose and time dependent manner. Maximum analgesic effect was attained at 3-6 h and was maintained for 24 h after patch application. Counter-clockwise hysteresis between the plasma concentration and the analgesic efficacy of BTDS was observed after BupredermTM application, indicating there was a delay between plasma concentrations and the effect observed. From the developed PK-PD model, Kd values (0.69-0.82 nM) that were derived from the pharmacodynamic parameters (Kon and Koff) are similar to the reported values (Kd = 0.76 ± 0.14 nM). Good agreement between the predicted and observed values was noted for the rate of change in analgesic effect data (R2 = 0.822, 0.852 and 0.774 for 0.24, 0.8 and 2.4 mg/patch, respectively). Conclusions: The established PK- PD model successfully described the relationship between plasma concentration of buprenorphine and its analgesic efficacy measured by the tail flick test. Our model might be useful in estimation and prediction of onset, magnitude and time course of concentration and pharmacological effects of BTDS and will be useful to simulate PK-PD profiles with clinical regimens.

S100钙结合蛋白β与α突触核蛋白与帕金森病患者抑郁及运动障碍的关系

目的研究帕金森病(PD)患者血清S100钙结合蛋白β(S100β)及α突触核蛋白(α-syn)水平与患者抑郁及运动障碍的关系。方法选择2022年1月至12月聊城市人民医院收治的PD患者194例,根据汉密尔顿抑郁量表评分分为非抑郁组102例(0~13分)及抑郁组92例(≥14分)。运动障碍采用Hoehn-Yahr(H-Y)分级及统一帕金森病评定量表Ⅲ(UPDRS-Ⅲ)进行评分,用多因素logistic回归分析PD患者抑郁的独立危险因素,用Spearman相关性分析血清S100β及α-syn水平与患者抑郁及运动障碍的关系。结果抑郁组体质量指数低于非抑郁组,H-Y分级、UPDRS-Ⅲ评分、S100β、α-syn均高于非抑郁组,差异有统计学意义(P<0.05,P<0.01)。多因素logistic回归分析显示,H-Y分级、UPDRS-Ⅲ评分、S100β、α-syn为PD患者抑郁的独立危险因素(P<0.05)。Spearman相关性分析显示,PD患者S100β水平与H-Y分级、UPDRS-Ⅲ评分呈正相关(r=0.698,P=0.005;r=0.637,P=0.011);α-syn水平与H-Y分级、UPDRS-Ⅲ评分呈正相关(r=0.654,P=0.021;r=0.611,P=0.035)。ROC曲线显示,S100β、α-syn诊断PD患者抑郁的截断值分别为486.65μg/L、3894.27 ng/L,曲线下面积分别为0.889(95%CI:0.812~0.923)、0.761(95%CI:0.714~0.828),S100β曲线下面积显著优于α-syn(P<0.05)。结论PD患者血清S100β、α-syn水平与其抑郁发生及运动功能障碍密切相关。

多重标志物联合检测模型在诊断4a型急性心肌梗死中的应用

目的与单一标志物高敏肌钙蛋白T(cTnT)进行对比,初步探索多重心肌标志物[和肽素(copeptin)、cTnT和心脏型脂肪酸结合蛋白(HFABP)]联合检测模型在诊断4a型急性心肌梗死(AMI)中的应用价值。方法纳入2022年3月至12月期间在南京医科大学第一附属医院接受择期经皮冠状动脉介入治疗(PCI)且术后cTnT升高超过正常参考值上限(URL)第99百分位数的非AMI患者。根据《第四版心肌梗死通用定义》,按照术后是否出现4a型AMI将患者分为非4a型AMI组和4a型AMI组。采用化学发光免疫金纳米组装体免疫传感阵列(ciGold)测定AMI生物标志物浓度。通过受试者工作特征(ROC)曲线分析单一标志物和多重联合心肌标志物诊断模型的诊断性能,从ROC曲线获得敏感性和特异性,计算ROC曲线下面积(AUCROC)评估各自诊断价值。使用Kappa分析评估多重标志物联合检测模型与《第四版心肌梗死通用定义》诊断的一致性。结果共纳入65例患者,女性占23.1%。ROC曲线分析显示,多重联合心肌标志物诊断模型的特异性为96.5%,敏感性为92.3%,符合率为94.6%,阳性预测值为92.3%,阴性预测值为96.2%,AUCROC为0.979。cTnT模型的特异性为94.2%,敏感性为100%,符合率为95.7%,阳性预测值为100%,阴性预测值为94.9%,AUCROC为0.987。虽然多重标志物联合检测模型诊断敏感性较低(P=0.011),但具有更高的特异性(P=0.016)。两种诊断模型准确性的AUCROC差异性分析提示P>0.05,诊断准确性无明显统计学差异。Kappa分析结果表明,多重联合心肌标志物检测模型与《第四版心肌梗死通用定义》诊断4a型AMI具有高度一致性,Cohen′s Kappa系数为0.818。结论多重标志物联合检测模型与cTnT在诊断4a型AMI方面性能相近,诊断一致性高,但联合检测模型具有更高的特异性优势。

干燥物系解析理论研究进展

干燥是含湿物料与有限介质两个独立物系,在限定的工艺条件下,自发进行能量传递和转换的过程。它隶属热力学范畴,而又不同于一般的热力过程,在物系边界存在诸多错综复杂的随机因素交互作用,使得基于热力学熵参数无法对实际过程的能效进行实时的定量评价。基于传递定律建立扩散模型,得不到传递系数严格意义的数学解,存在微积分结果偏离实际较远的情况;基于反应工程原理建立干燥动力学模型,存在指前因子,活化能,机理函数等待定的物理量,实际应用存在很大的局限性。如何从理论上完整地解析出实际过程,得到其分析解是热力学应用技术基础科学研究领域自古以来的重大理论难题。近十几年,笔者从非均相系热力学基础和干燥㶲分析入手,以干燥㶲传递和转换时的自由能消耗为统一尺度,以水分活度为一切干燥物系的共同属性,揭示了干燥物系固有特征函数及其理论解,丰富了热力学应用技术基础理论。该文从干燥物系解析理论发展的历史现状,阐释揭示物料干燥理论过程、评价工艺装备能效的解析理论与方法并指明其应用与发展的技术途径,为揭示物系传递机理、评价工艺装备系统能效、实现干燥过程自适应控制和制订科学的工艺能效评价标准提供参考。

慢性肾功能衰竭腹膜透析患者发生肾性贫血的风险及其预测模型构建

目的探究慢性肾功能衰竭(CRF)腹膜透析患者发生肾性贫血的风险,并建立风险预测模型。方法回顾性分析2018年7月至2021年6月吉安市中心人民医院收治的106例行腹膜透析CRF患者的临床资料,根据肾性贫血发生情况分为肾性贫血组与未发生肾性贫血组,各53例。比较两组肾性贫血相关因子水平[红细胞计数(RBC)、血红蛋白(Hb)、白蛋白(Alb)、C反应蛋白(CRP)、转铁蛋白(TRF)、转铁蛋白饱和度(TSAT)、血清总铁结合力(TIBC)、不饱和铁结合力(UIBC)],Logistic回归分析腹膜透析患者发生肾性贫血的危险因素,建立预测模型并评估其预测效能。结果肾性贫血组RBC、Hb、Alb、CRP、TRF、TSAT、TIBC、UIBC水平均低于未发生肾性贫血组,差异有统计学意义(P<0.05)。Logistic回归分析显示,TRF、TIBC、UIBC是发生肾性贫血的危险因素(P<0.05),ROC曲线显示AUC分别为0.815、0.919和0.826。肾性贫血风险预测模型验证结果显示,74例患者TRF、TIBC、UIBC的准确度为85.1%、86.5%、89.2%。结论TRF、TIBC、UIBC是发生肾性贫血的危险因素,且风险预测模型对肾性贫血发生预测效能较好。