无限维Banach空间的一个特征

证明如下结果，设Ｘ是Ｂａｎａｃｈ空间，则Ｘ是无限维的充分必要的条件是存在不含内点的非空凸集Ｂ，使得Ｂ不在任何一个闭超平面上。     

Continuity properties of the normal cone to the level sets of a quasiconvex function

Two main properties of the subgradient mapping of convex functions are transposed for quasiconvex ones. The continuity of the functionxf(x)^–1f(x) on the domain where it is defined is deduced from some continuity properties of the normal coneN to the level sets of the quasiconvex functionf. We also prove that, under a pseudoconvexity-type condition, the normal coneN(x) to the set {x:f(x)f(x)} can be expressed as the convex hull of the limits of type {N(x _n)}, where {x _n} is a sequence converging tox and contained in a dense subsetD. In particular, whenf is pseudoconvex,D can be taken equal to the set of points wheref is differentiable.This research was completed while the second author was on a sabbatical leave at the University of Montreal and was supported by a NSERC grant. It has its origin in the doctoral thesis of the first author (Ref. 1), prepared under the direction of the second author.The authors are grateful to an anonymous referee and C. Zalinescu for their helpful remarks on a previous version of this paper.     

Duality in parameter space and approximation of measures for mixing repellers

For one-dimensional expanding mapsT with an invariant measure we consider, in a parameter space, the envelope _n of the real lines associated to any couple of points of the orbit, connected byn iterations ofT. If the map hass inverses and is piecewise linear, then the sets _n are just the union ofs ⁿ points and converge to the invariant Cantor set ofT. A correspondence between all the sets and their measures is established and allows one to associate the atomic measure on ₁ to the completly continuous measure on the Cantor set. If the map is nonlinear, hyperbolic, and hass inverses, the sets _n are homeomorphic to the Cantor set; they converge to the Cantor set ofT and their measures converge to the measure of the Cantor set whenn. The correspondence between the sets _n allows one to define converging approximation schemes for the map an its measure: one replaces each of thes ⁿ disjoint sets with a point in a convenient neighborhood and a probability equal to its measure and transforms it back to the original set ₁. All the approximations with linear Cantor systems previously proposed are recovered, the converging proprties being straightforward in the present scheme. Moreover, extensions to higher dimensionality and to nondisconnected repellers arte possible and are briefly examined.     

Optimality for set functions with values in ordered vector spaces

Let (X, , ) be a finite atomless measure space,L a convex subfamily of , andY andZ locally convex Hausdorff topological vector spaces which are ordered by the conesC andD, respectively. LetF:LY beC-convex andG:LZ beD-convex set functions. Consider the following optimization problem (P): minimizeF(), subject to L andG() _D . The paper generalizes the Moreau-Rockafellar theorem with set functions. By applying this theorem, a Kuhn-Tucker type optimality condition and a Fritz John type optimality condition for problem (P) are established. The duality theorem for problem (P) is also studied.This work was partially supported by National Science Council, Taipei, Taiwan. This paper was written while the first author was visiting at the University of Iowa, 1987-88.The authors would like to express their gratitude to the two anonymous referees for their valuable comments. Also, they would like to thank Professor P. L. Yu for his encouragement and suggestions which improved the material presented here considerably.     

The Pharmacophore Hypothesis of Novel Inhibitors for Aurora A Kinase

A three-dimensional pharmacophore model was developed from a series of inhibitors of Aurora A kinase to discover new potent anti-cancer agents using the HypoGen module in the Catalyst software. The pharmacophore model was developed based on the structure of 20 currently available inhibitors, which were carefully selected from the literature. The best hypothesis （Hypo 1） was defined by four features： one hydrogen-bond donor and three hy- drophobic points, with the best correlation coefficient of 0.909, the lowest rms deviation of 1.563, and the highest cost difference of 99.075. The Hypo 1 was then validated by a test set consisting of 24 compounds and by a cross-validation of 95% confidence level through randomizing the data using the CatScramble program, which suggested that a predictive pharmacophore model had been successfully obtained.     

超球坐标下原子、分子体系的变分计算：—氦原子和氢负离子基态

应用超球会标表示氦原子和氢负离子的薛定谔方程，将二电子原子在三维空间中的运动转化为单电子原子在六维空间中受广义库仑力作用的运动，我们给出了六维空间广义角动量算符的本征值与本征函数，并以此本征函数微基构造超球波函数，得到超球径微分方程，以广义Laguerre 多项式表示超球径波函数，运用密度矩阵和线性变分法得到非正交基下超球径波函数满足的久期方程，最后求得能量和波函数，计算结果与精确的计算符合良好。     

Clustering of chemical databases by means of the projection of maximum overlapping sets similarity measurements onto multidimensional spaces

In this paper, we propose a new method for clustering of chemical databases based on the representation of measurements of structural similarity onto multidimensional spaces. The proposed method permits the tuning of the clustering process through the selection of the dimension of the projection space, the normal vectors and the sensibility of the projection process. The structural similarity of each element regarding to the database elements is projected onto the defined spaces generating clusters that represent the characteristics and diversity of the database and whose size and characteristics can be easily adjusted.     

Scaling in second-order electron correlation calculations using systematic sequences of even-tempered basis sets

Improved results can often be obtained from second-order Rayleigh-Schrödinger perturbation calculations of electron correlation energies using large basis sets by introducing a scaling factor in the zero-order Hamiltonian. The scaling parameter may be determined from full third-order calculations using a smaller basis set. This scaling procedure can be applied in a systematic fashion by employing a sequence of even-tempered basis sets. Calculations illustrating this approach for the beryllium atom and the neon atom are presented. The scaling procedure is also employed in conjunction with a universal systematic sequence of basis functions. Calculations illustrating this Correlation energy — Mang-body perturbation theory.Work supported in part by S.R.C. Research Grant GR/B/4738.6.S.R.C. Advanced Fellow.     

Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations

Fused-sphere surfaces can be used to mimic a molecular boundary associated with a constant value of the electron density. The simplest of such fused-sphere models are constructed by using the atomic radii for the spherical isodensity surfaces of individual atoms. In this work, we discuss the extension of this model to molecules containing atoms beyond the second row. In these many- electron systems, the computation of electron densities is usually simplified by adopting a pseudopotential (or effective-core potential) approach. Here, we discuss the performance of large- and small-core pseudo-potential calculations as a tool to derive atomic radii. Our results provide an optimum set of variable radii that can be used to build fused-sphere surfaces. This continuum of surfaces provides a simple approximation to the low-electron-density regions around molecules with heavy atoms.     

A novel nomenclature of polycyclic aromatic hydrocarbons without using graph centre

In this paper, we develop a novel adjacency matrix, He-matrix, corresponding to the dualist graph. Without using the graph center concept, we advance a novel nomenclature of polycyclic aromatic hydrocarbons. Further, we derive some distinguishing theorems about PAH molecules and present some results of our automatic derivatization and automatic classification counting of fused PAH molecules.