Molecular modeling, theoretical calculations and property evaluation of three muscarinic agonists. X-ray structures of LU 25-109 and WAL 2014

LU 25-109 (II) and WAL 2014 (talsaclidine, III) are two M1 muscarinic agonists chemically related to the natural substance arecoline (I). All these compounds have beneficial effects on memory and cognition in animals and humans, and they have been proposed in the treatment of Alzheimer's disease, but only III will likely find a place in therapy. In this work we have investigated the solid state structures of II and III, and the X-ray structures of the two molecules and of the parent compound I have been used to input a series of computational chemistry efforts.

In particular, the X-ray geometries have been manipulated to model 20 molecular structures (1–20) which have been submitted to ab initio, semiempirical quantum mechanics and molecular mechanics calculations. The conformational space accessible to the 20 structures has been assessed by means of potential energy maps. The reactivities of 1–20 have been estimated by examining at the graphics terminal the composition and the extension of the frontier orbitals (HOMOs and LUMOs) and of the molecular electrostatic potential. The information obtained has been interpreted to explain the different degrees of activity shown by I–III. Our data indicate that III has better in vivo activity for its intermediate size, less polar surface, conformational rigidity and orientation of reactive domains.     

In situ time-resolved optical measurements of a-Si thin films during excimer laser crystallization

An in situ time-resolved optical reflection and transmission (TRORT) monitoring system combining two He-Ne probe lasers, a digital oscilloscope and three fast photodetectors is developed to investigate the crystallization processes of Si thin films during excimer laser crystallization (ELC). The physical meaning of optical spectra obtained by TRORT measurements has been interpreted in detail. The melt duration and transient phase transformation dynamics of Si thin films can be determined and interpreted immediately. A high efficiency and non-destructive evaluation approach is proposed for determining the grain size of polycrystalline Si after ELC directly and immediacy under appropriate experimental conditions.     

评审专家随机抽取过程中的均衡性改善方法

对现有评审专家随机抽取方法存在的问题,分析了专家抽取不均衡的产生原因,提出了一种改进的抽取方法.该新方法在抽取过程中考虑了评审专家前期的抽取次数,在保证随机性的同时,提高了抽取次数较少专家的抽中概率.文中定量分析了该方法对抽取结果均衡性的改善效果.     

Ultrasonic velocity of binary systems at elevated pressures

Various empirical theories of ultrasonic velocity have been applied to three binary liquid mixtures, under pressures up to 200 MPa and their validity have been tested. A pressure dependent study of ultrasonic velocities has been made at 303.15 K. The agreement between theory and experiment is found to be quite satisfactory.     

On the Analysis of the Virtual Waiting Time in Open Queueing Networks

The model of an open queueing network in heavy traffic has been developed. These models are mathematical models of computer networks in heavy traffic. A limit theorem has been presented for the virtual waiting time of a customer in heavy traffic in open queueing networks. Finally, we present an application of the theorem—a reliability model from computer network practice.     

地空导弹武器系统效能评估指标体系研究

地空导弹武器系统效能评估是地空导弹武器系统研制和使用过程中的关键环节.效能评估指标体系的建立是保证效能评估科学、合理的重要基础.针对现代地空导弹武器系统的使用特点,在W SE IAC模型的框架下,构建了地空导弹武器系统效能评估指标体系,并给出了指标的分解及确定方法.研究结果可为地空导弹武器系统效能评估提供支持.     

基于表观传递函数的象质评价及计算(Ⅱ)

首先讨论了表观传递函数的近似计算,然后用e指数近似公式进行了象差平衡并求得容限,为利用表观传递函数评价部分相干光学系统的成象质量提供了方法和依据。     

数学建模与聚类分析方法在企业经营效绩评价中的综合运用

本论文通过CT总公司所属九个分公司财务指标即:财务效益状况指标,资产营运状况指标,偿债能力状况指标,发展能力状况指标和稳固程度状况指标五个方面的财务状况数据,一方面采用数理统计方法进行数据分析,建立数学模型,设定了评分办法及评分标准.做出了CT总公司所属九个分公司2 0 0 0年的经营业绩(量化)评价结果.另一方面按九个公司财务指标的原始数据用聚类分析的方法将其归类,进一步揭示出各个公司之间的联系与差别.