On Some Feasibility Conditions in MPEC

This article discusses feasibility conditions in mathematical programs with equilibrium constraints （MPECs）. The authors prove that two sufficient conditions guarantee the feasibility of these MPECs. The authors show that the two feasibility conditions are different from the feasibility condition in [2, 3], and show that the sufficient condition in [3] is stronger than that in [2].     

基于非线性最小二乘法的多光谱拟合程序：应用于12CH4谱线参数分析

精确的甲烷分子实验光谱参数在大气科学和天文探测等领域有着广泛的应用,特别是谱线的展宽系数及其温度依赖系数对于甲烷分子浓度廓线的研究尤为重要。精密的实验测量是获得准确谱线参数的重要手段。采用实验测量获取谱线参数时,需要在已知实验条件（浓度,温度,总压力,吸收光程以及气体分子种类的混合比等）的情况下,多次扫描同一波段范围得到多组实验室吸收光谱,然后利用基于非线性最小二乘法的拟合程序处理这些光谱,反演获得所需要的光谱参数。然而,一般常用的单光谱拟合程序处理实验光谱既费时又容易引起拟合过程中的误差传递。针对此问题,采用最小二乘拟合技术和Levenberg-Marquardt迭代算法编写了一款适用于处理由可调谐半导体激光吸收光谱技术（TDLAS）所获得的吸收光谱的多光谱拟合程序。该程序可同时处理多张实验光谱,并基于全局拟合方法获得一套光谱参数。详细介绍了该程序的原理、使用方法及数据处理过程。利用多光谱拟合程序中的Voigt线型处理了2 958～2 959 cm-1波数内甲烷（12CH₄）分子6条跃迁谱线的实验光谱,获得了296.0,251.0,223.0,198.0和173.0 K共5组温度下12CH₄分子6条谱线的空气展宽系数。与之前文献报道的该波段内采用单光谱拟合程序得到的相应数据对比结果表明：获得的各温度下的空气展宽系数与参考文献中相应数据差值的百分比处在-4.97%~1.58%之间,两者数据整体符合较好,并且在30组对比数据中,有4组由单光谱拟合程序得到的空气展宽系数的误差值小于由多光谱拟合程序得到的相应数值,有2组数据显示由两种方法获得的误差值相等,其余24组由多光谱拟合程序获得的数据拟合误差小于由单光谱拟合程序获得的相应数值,表明多光谱拟合程序具有良好的可靠性,适用于气体分子吸收光谱的处理。     

Optimal Slewing of a Flexible Spacecraft

An optimal slewing program is designed within the class of Euler rotations for a spacecraft with elastic elements. The mathematical model constructed accounts for an arbitrary number of partial modes of elastic vibrations. An optimal reorientation problem is formulated using a nontraditional performance criterion, which minimizes the dynamic overloads of the elastic elements in relative motion. An algorithm for solving the corresponding nonlinear boundary-value problem is developed and implemented in a software package of FORTRAN-programs. A neural network is generated in the space of slew parameters; it may be trained during a preflight period. Known radial basis functions are used to model the process of fast in-flight computation of the optimal reorientation program     

A molecular mechanics model for imatinib and imatinib:kinase binding

Imatinib is an important anticancer drug, which binds specifically to the Abl kinase and blocks its signalling activity. To model imatinib:protein interactions, we have developed a molecular mechanics force field for imatinib and four close analogues, which is consistent with the CHARMM force field for proteins and nucleic acids. Atomic charges and Lennard‐Jones parameters were derived from a supermolecule ab initio approach. We considered the ab initio energies and geometries of a probe water molecule interacting with imatinib fragments at 32 different positions. We considered both a neutral and a protonated imatinib. The final RMS deviation between the ab initio and force field energies, averaged over both forms, was 0.2 kcal/mol. The model also reproduces the ab initio geometry and flexibility of imatinib. To apply the force field to imatinib:Abl simulations, it is also necessary to determine the most likely imatinib protonation state when it binds to Abl. This was done using molecular dynamics free energy simulations, where imatinib is reversibly protonated during a series of MD simulations, both in solution and in complex with Abl. The simulations indicate that imatinib binds to Abl in its protonated, positively‐charged form. To help test the force field and the protonation prediction, we did MD free energy simulations that compare the Abl binding affinities of two imatinib analogs, obtaining good agreement with experiment. Finally, two new imatinib variants were considered, one of which is predicted to have improved Abl binding. This variant could be of interest as a potential drug. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

Calibration of a stochastic health evolution model using NHIS data

This paper presents and calibrates an individual’s stochastic health evolution model. In this health evolution model, the uncertainty of health incidents is described by a stochastic process with a finite number of possible outcomes. We construct a comprehensive health status index (HSI) to describe an individual’s health status, as well as a health risk factor system (RFS) to classify individuals into different risk groups. Based on the maximum likelihood estimation (MLE) method and the method of nonlinear least squares fitting, model calibration is formulated in terms of two mixed-integer nonlinear optimization problems. Using the National Health Interview Survey (NHIS) data, the model is calibrated for specific risk groups. Longitudinal data from the Health and Retirement Study (HRS) is used to validate the calibrated model, which displays good validation properties. The end goal of this paper is to provide a model and methodology, whose output can serve as a crucial component of decision support for strategic planning of health related financing and risk management.     

New reformulations for probabilistically constrained quadratic programs

The mixed integer quadratic programming (MIQP) reformulation by Zheng, Sun, Li, and Cui (2012) for probabilistically constrained quadratic programs (PCQP) recently published in EJOR significantly dominates the standard MIQP formulation ( and ) which has been widely adopted in the literature. Stimulated by the dimensionality problem which Zheng et al. (2012) acknowledge themselves for their reformulations, we study further the characteristics of PCQP and develop new MIQP reformulations for PCQP with fewer variables and constraints. The results from numerical tests demonstrate that our reformulations clearly outperform the state-of-the-art MIQP in Zheng et al. (2012).     

Relaxation in nonconvex optimal control problems described by fractional differential equations

We consider the minimization problem of an integral functional with integrand that is not convex in the control on solutions of a control system described by fractional differential equation with mixed nonconvex constraints on the control. A relaxation problem is treated along with the original problem. It is proved that, under general assumptions, the relaxation problem has an optimal solution, and that for each optimal solution there is a minimizing sequence of the original problem that converges to the optimal solution with respect to the trajectory, the control, and the functional in appropriate topologies simultaneously.     

Stability in the presence of degeneracy and error estimation

Received February 10, 1997 / Revised version received June 6, 1998 Published online October 9, 1998     

A parametric view on the Mangasarian–Fromovitz constraint qualification

The growth of the multipliers, when the parameter approaches such a critical parameter, is characterized by a parametric constraint qualification which is introduced here. It is equivalent to a bound on the growth of the multipliers. Received May 8, 1995 / Revised version received February 12, 1998 Published online February 25, 1999     

基于最小化收发器数量的光网络业务量疏导

研究了网格型波分复用中的业务量疏导问题,首先把该问题表示为整数线性规划问题(ILP),优化的目标是使得网络中使用的收发器数量最少由于问题的计算复杂度较高,提出了一种启发式算法来解决该问题,数值结果表明:这种算法可以得到与整数线性规划(ILP)得到的最优解相近的结果,在WDM网络中采用适当的业务量疏导可以减少网络中使用的收发器数量。