3D-QSAR and molecular docking studies of selective agonists for the thyroid hormone receptor beta

Three-dimensional quantitative structure-activity relationship (3D-QSAR) models were developed using comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) on a series of agonists of thyroid hormone receptor beta (TRbeta), which may lead to safe therapies for non-thyroid disorders while avoiding the cardiac side effects. The reasonable q(2) (cross-validated) values 0.600 and 0.616 and non-cross-validated r(2) values of 0.974 and 0.974 were obtained for CoMFA and CoMSIA models for the training set compounds, respectively. The predictive ability of two models was validated using a test set of 12 molecules which gave predictive correlation coefficients (r(pred)(2)) of 0.688 and 0.674, respectively. The Lamarckian Genetic Algorithm (LGA) of AutoDock 4.0 was employed to explore the binding mode of the compound at the active site of TRbeta. The results not only lead to a better understanding of interactions between these agonists and the thyroid hormone receptor beta but also can provide us some useful information about the influence of structures on the activity which will be very useful for designing some new agonist with desired activity.     

LSS: an S-Plus/R program for the accelerated failure time model to right censored data based on least-squares principle

Due to lack of proper inference procedure and software, the ordinary linear regression model is seldom used in practice for the analysis of right censored data. This paper presents an S-Plus/R program that implements a recently developed inference procedure [Z. Jin, D.Y. Lin, Z. Ying, On least-squares regression with censored data, Biometrika 93 (2006) 147-161] for the accelerated failure time model based on the least-squares principle. The program is user-friendly and yields outputs similar to S-Plus/R function 1m.     

基于Internet/Intranet的命令通道机制人人交互与协作系统模型

本文提出了一个降低网络信息传输量、提高交互与协作质量的模型.文中详细描述了模型的组成,并以三个用户节点为例说明了系统的交互与协作过程.最后给出了系统的软件结构图,并说明了各个模块所完成的功能.     

∑~2全文数据库模型算法和应用

在简单介绍∑~２矩阵模型的基础上,以一个应用实例为对象,对∑２矩阵模型的建立、查询等方面进行了较为详细的讨论,提出一些可能遇到的问题和困难,并同时给出了一些解决方法和策略．     

佩戴式虚拟现实技术

佩戴式虚拟现实系统可以让用户带着计算机进入真实世界 ,所以它对诸如医生、军人、消防队员等有着非常多的应用。本文介绍了佩戴式虚拟现实系统的概念、应用和产品 ,重点阐述了佩戴式虚拟现实系统的构成和关键技术     

On the convergence rate of ordinal comparisons of random variables

The asymptotic exponential convergence rate of ordinal comparisons follows from well-known results in large deviations theory, where the critical condition is the existence of a finite moment generating function. In this note, we show that this is both a necessary and sufficient condition, and also show how one can recover the exponential convergence rate in cases where the moment generating function is not finite. In particular, by working with appropriately truncated versions of the original random variables, the exponential convergence rate can be recovered     

Curie transition and piezoelectricity of the blends of a ferroelectric VDF/TrFE copolymer and PMMA

The Curie transition, even though the conformational change at the Curie transition primarily arises from intermolecular interaction, is highly dependent on the crystallization conditions. A slower cooling rate from the melt during paraelectric crystallization lowers T_c, increases the portion of F_β at the expense of F_α reduction, and produces a more unstable ferroelectric phase. T is rarely dependent upon the amount of PMMA, but T is increased with the PMMA content. PMMA has a favorable action in forming a more stable ferroelectric phase in the P(VDF/TrFE)/PMMA blend and elevating the Curie transition point because of the all-trans sequence conformation of PMMA and a specific intermolecular interaction with P(VDF/TrFE) in the melt state. However, PMMA reduces the total amount of the crystalline phase, the electric response, and the piezoelectricity. © 1993 John Wiley & Sons, Inc.     

FH4-060型高分辨堆积拒绝门

本文介绍一种用于快闪烁探测器能谱测量系统的堆积拒绝门,其分辨时间好于10ns。线路采用更新计时器,定时电容的更新时间包含在门宽度之内,原则上电路无死时间,输入计数率无上限,特别适用于高计数率的场合。电路内附反符合控制输入和门信号放大器,可实现对多道分析器的堆积拒绝和反符合控制。     

常规火焰原子吸收光谱法测定水中的痕量砷

利用砷、镉在 2 2 8.8nm波长处重叠谱线的光谱干扰效应 ,研究了砷、镉共存体系的干扰特点 ,采用均匀设计 ,数学方法和计算机技术进行数据处理 ,实现了用常规火焰原子吸收光谱法同时测定痕量砷和镉 ,其中测定砷的灵敏度可达 10ng/ml,利用该方法分析了水中的痕量砷 ,其结果令人满意。     

卧式搅拌釜搅拌功率的设计计算

在对一卧式搅拌釜搅拌功率的设计计算中，比较了各种功率计算方法，并与实测值进行对照。