一种网格参数化的优化算法

网格参数化是数字几何处理(Digital Geometry Processing)中的一个基本问题.作者利用Floater的具有保形权或均值权的凸线性组合参数化引入一种新的参数化的扭曲度量--点密度,以及网格上的最短切割路径来优化原来的参数化.切割路径由网格上的一内点和网格上的一边界点连接而成,内点位于参数区域上最密集区域,也是扭曲最严重的区域.具有最短切割路径的网格模型,被重新参数化成为一个具有较小扭曲的参数化.最后给出实例说明了此方法是可行和有效的,并且是优于原来的参数化的.     

Semiempirical calculations of binding enthalpy for protein–ligand complexes

A systematic semiempirical quantum mechanical study of the interactions between proteins and ligands has been performed to determine the ability of this approach for the accurate estimation of the enthalpic contribution to the binding free energy of the protein–ligand systems. This approach has been applied for eight test protein–ligand complexes with experimentally known binding enthalpies. The calculations were performed using the semiempirical PM3 approach incorporated in the MOPAC 97, ZAVA originally elaborated in Algodign, and MOPAC 2002 with MOZYME facility packages. Special attention was paid to take into account structural water molecules, which were located in the protein–ligand binding site. It was shown that the results of binding enthalpy calculations fit experimental data within ～2 kcal/mol in the presented approach. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

Convergence of the control parameterization Ritz method for nonlinear optimal control problems

This paper studies the local convergence properties of the control parameterization Ritz method in which the control variable is approximated over a finite-dimensional subspace. The nonlinear free-endpoint optimal control problem is considered, and error bounds are derived for both the cost functional and state-control convergence. Explicit error bounds are obtained for the particular case of approximations over spline spaces. On specializing the general results to the linear-quadratic regulator problem, global convergence results are obtained. Computational results supporting the theoretically derived error bounds are presented.This research was supported by the University Grants Committee of New Zealand.     

Generatrices of rational curves

We investigate the one-parametric set of projective subspaces that is generated by a set of rational curves in projective relation. The main theorem connects the algebraic degree of , the number of degenerate subspaces in and the dimension of the variety of all rational curves that can be used to generate . It generalizes classical results and is related to recent investigations on projective motions with trajectories in proper subspaces of the fixed space. Received 9 May 2001.     

Multicriteria decision making under uncertainty

Formalization for problems of multicriteria decision making under uncertainty is constructed in terms of guaranteed and weak estimates. A relevant definition of the vector maximinimax value is given. Parameterization and approximation of maximum, minimax, and maximinimax values based on the inverse logical convolution are suggested. An application for multicommodity networks is considered. Received: December 13, 2000 / Accepted: August 21, 2001?Published online May 8, 2002     

THE PLATEAU-B(E)ZIER PROBLEM WITH WEAK-AREA FUNCTIONAL

In this paper, we present a new method to solve the Plateau-Bézier problem. A new energy functional called weak-area functional is proposed as the objective functional to obtain the approximate minimal Bézier surface from given boundaries. This functional is constructed based on Dirichlet energy and weak isothermal parameterization condition. Experimental comparisons of the weak-area functional method with existing Dirichlet, quasi-harmonic, the strain energy-minimizing, harmonic and biharmonic masks are performed which show that the weak-area functional method are among the best by choosing appropriate parameters.     

基于新型分子距边矢量ν与多元统计方法对于烷烃13C NMR化学位移和(CSS)估计与预测的深入研究

基于本实验室提出一种新型以势能形式表达的分子距边矢量, 深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用. 借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究, 发现烷烃¹³C NMR 化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性, 回归方程及其统计参数为:CSS=bν+cp₃=∑_^mj=0b_jν_j+b₁₁p₃=b₀ν+b₁ν₁+b₂ν₂+b₃ν₃+b₄ν₄+b₅ν₅+b₆ν₆+b₇ν₇+b₈ν₈+b₉ν₉+b₁₀ν₁₀+b₁₁p₃=-13.576+22.179ν₁+28.407ν₂+25 .950ν₃+26.690ν₄+14.498ν₅+5.726ν₆-5.379ν₇-3.214ν₈-15.021ν₉ -25.710ν₁₀+12.278p₃ n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.1 18, F= 773.116, U=144228.844, Q=864.938; CV: R²_CV=0.980, EV=98.83%, RMS=7.126 1, SD_CV=7.634, F_CV=221.720, U_CV=142121.891, Q_CV=2971 .896.结果良好.     

Chemical reaction dynamics of PeCB and TCDD decomposition: A tight‐binding quantum chemical molecular dynamics study with first‐principles parameterization

The decomposition reaction dynamics of 2,3,4,4′,5‐penta‐chlorinated biphenyl (2,3,4,4′,5‐PeCB), 3,3′,4,4′,5‐penta‐chlorinated biphenyl (3,3′,4,4′,5‐PeCB), and 2,3,7,8‐tetra‐chlorinated dibenzo‐p‐dioxin (2,3,7,8‐TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first‐principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first‐principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4′,5‐PeCB, 3,3′,4,4′,5‐PeCB, and 2,3,7,8‐TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005