基于遗传算法的PTP1B抑制剂的二维定量构效关系研究

利用遗传算法,并结合线性回归和交叉验证方法,对一系列43个苯并呋喃/噻吩联二苯类PTP1B抑制剂作了二维定量构效关系的研究.计算得到了一组效果较好的定量构效关系模型.模型不仅具有好的回归能力,而且还具有很好的预测能力.同时,通过分析在遗传优化过程中参数在精华种群中所占的比例,还得到了可能对活性影响较大的成分.计算结果表明,分子的4个参数:lgP(分配系数)、Area（表面积）、MW（分子量）以及Dip（偶极距）是影响化合物活性的最重要的参数,这对抑制剂的设计和改造提供了指导.     

Affine Ebenen und Tupelsysteme

Zusammenfassung Es werden zwei neue Koordinatisierungsmethoden für affine Ebenen gegeben, und zwar durch homogene bzw. stark balancierte Tupelsysteme. Ihre Brauchbarkeit wird u.a. demonstriert an einer Charakterisierung der Kollineationsgruppen einer affinen Ebene mit der Eigenschaft (R) Für alle i l enthält der Stabilisator von i nur Perspektivitäten mit Zentrum i. Außerdem wird der Satz bewiesen: Für eine Elation der geraden Ordnung d in einer projektiven Ebene der Ordnung v gilt 2d|v. Dieses Resultat impliziert schon bekannte Ergebnisse von Hughes (d=2) und Hall.

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We give two new coordinatization methods for affine planes by means of homogeneous (resp. strong balanced) tuple systems. Their usefulness is demonstrated by proving a characterization of collineation groups of an affine plane with the property (R): The stabilizer of every i l contains only perspectivities with centre i. Besides, we prove: If a projective plane of order v contains an elation of even order d then 2d|v. This implies known results of Hughes (d=2) and Hall.

     

Root determination by use of Padé approximants

In this paper we describe a new technique for generating iteration formulas — of arbitrary order — for determining a zero (assumed simple) of a functionf, assumed analytic in a region containing the zero. The 1/p Padé Approximant (p0) to the functiong(t)f(z) is formed wherez=w+t, using the Taylor series forf at the pointw, an approxination to the zero off. The value oft for which the 1/p Padé Approximant vanishes provides the basis of iteration formulas of orderp+2.Some known iteration formulas, e.g., Newton-Raphson's, Halley's and Kiss's of order of convergence two, three and four, are directly obtained by settingp=0,1 and 2, respectively.     

On the ν-dimensional one-component classical plasma: The thermodynamic limit problem revisited

We prove theH-stability property and the existence of the thermodynamic limit of the free energy density of the two-dimensional, one-component classical plasma. We give lower and upper bounds on the free energy density in any dimensionv and draw some consequences.     

Investigations of the local distortions and EPR parameters for Cu2+ in xNa2O‐(30–x)K2O‐70B2O3 (5 ≤ x ≤ 25 mol%) glasses

The local distortions and electron paramagnetic resonance parameters for Cu²⁺ in the mixed alkali borate glasses xNa₂O‐(30–x)K₂O‐70B₂O₃ (5 ≤ x ≤ 25 mol%) are theoretically studied with distinct modifier Na₂O compositions x. Owing to the Jahn–Teller effect, the octahedral [CuO₆]¹⁰⁻ clusters show significant tetragonal elongation ratios p ~19% along the C₄ axis. With the increase of composition x, the cubic field parameter Dq and the orbital reduction factor k exhibit linearly and quasi‐linearly decreasing tendencies, respectively, whereas the relative tetragonal elongation ratio p has quasi‐linearly increasing rule with some fluctuations, leading to the minima of g factors at x = 10 mol%. The composition dependences of the optical spectra and the electron paramagnetic resonance parameters are suitably reproduced by the linear or quasi‐linear relationships of the relevant quantities (i.e., Dq, k, and p) with x. The above composition dependences are analyzed from mixed alkali effect, which brings forward the modifications of the local crystal‐fields and the electronic cloud distribution around Cu²⁺ with the variation of the composition of Na₂O.     

血清瘦素水平在评估慢性病毒性肝炎肝纤维化程度中的意义

目的探讨血清瘦素(LEP)水平与慢性乙肝（CHB）和慢性丙肝（CHC）患者肝纤维化程度之间的关系。方法采用ELISA方法检测65例CHB、41例CHC患者血清LEP浓度，同期25例健康体检者作为对照。所有入选患者均经肝脏穿刺病理学检查评估肝纤维化程度。结果与对照组相比，CHB与CHC患者LEP水平明显增高（P＜0.05或0.01），CHB和CHC患者血清LEP水平在纤维化程度较高者均明显高于纤维化程度较低者（均P＜0.01），且CHC组血清LEP水平显著高于相同纤维化分期CHB患者（P＜0.05或0.01）。结论血清LEP水平与慢性病毒性肝炎肝纤维化程度相关，血清LEP水平可作为慢性病毒性肝炎患者肝纤维化程度监测指标之一。     

Convexifactors,generalized convexity and vector optimization

In this article we study a recently introduced notion of non-smooth analysis, namely convexifactors. We study some properties of the convexifactors and introduce two new chain rules. A new notion of non-smooth pseudoconvex function is introduced and its properties are studied in terms of convexifactors. We also present some optimality conditions for vector minimization in terms of convexifactors.     

Knockout reaction mechanism studied by ~6He projectile

Knockout reaction experiment was carried out by using the 6He beams at 61.2 MeV/u impinging on a CH2 target. The α core fragments at forward angles were detected in coincidence with the recoiled protons at larger angles. From this exclusive meas urement the valence nucleon knockout mechanism and the core knockout mechanism can be distinguished by the relation be tween the polar angles of the core fragments and the recoiled protons, respectively. It is demonstrated that the core knockout mechanism may result...     

Native agarose gel electrophoresis and electroelution: A fast and cost‐effective method to separate the small and large hepatitis B capsids

Hepatitis B core antigen (HBcAg) expressed in Escherichia coli is able to self‐assemble into large and small capsids comprising 240 (triangulation number T = 4) and 180 (triangulation number T = 3) subunits, respectively. Conventionally, sucrose density gradient ultracentrifugation and SEC have been used to separate these capsids. However, good separation of the large and small particles with these methods is never achieved. In the present study, we employed a simple, fast, and cost‐effective method to separate the T = 3 and T = 4 HBcAg capsids by using native agarose gel electrophoresis followed by an electroelution method (NAGE‐EE). This is a direct, fast, and economic method for isolating the large and small HBcAg particles homogenously based on the hydrodynamic radius of the spherical particles. Dynamic light scattering analysis demonstrated that the T = 3 and T = 4 HBcAg capsids prepared using the NAGE‐EE method are monodisperse with polydispersity values of ～15% and ～13%, respectively. ELISA proved that the antigenicity of the capsids was not affected in the purification process. Overall, NAGE‐EE produced T = 3 and T = 4 capsids with a purity above 90%, and the recovery was 34% and 50%, respectively (total recovery of HBcAg is ～84%), and the operation time is 15 and 4 times lesser than that of the sucrose density gradient ultracentrifugation and SEC, respectively.