SYNTHESIS AND X-RAY CRYSTAL-STRUCTURE OF A MONOPENTAMETHYLCYCLOPENTADIENYL DERIVATIVE OF GADOLINIUM (NA(MU-2-THF)[(C5ME5)GD(THF)]2(MU-2-CL)3(MU-3-CL)2)2.6THF

The reaction of GdCl3 with 1 equiv of NaC5Me5 generates a neutral complex C5Me5GdCl2(THF)3 and a novel complex {Na(mu-2-THF)[(C5Me5)Gd(THF)]2(mu-2-Cl)3(mu-3-Cl)2}2.6THF whixh recrystallizes from THF in triclinic, the space group P1BAR with unit cell dimentions of a 12.183(4), b 13.638(6), c 17.883(7) angstrom, alpha-110.38(3), beta-94.04(3), gamma-99.44(3)-degrees, V 2721.20 angstrom-3 and D(calc) 1.43 g cm-3 for Z = 1. Least-squares refinement of 2170 observed reflections led to a final R value of 0.047. The title complex consists of two Na(mu-2-THF)[(C5Me5)Gd(THF)]2(mu-3-Cl)3(mu-3-Cl)2 units bridged together via two mu-2-THF to Na coordination. Each Gd ion is surrounded by one C5Me5 ligand, two mu-3-Cl, two mu-2-Cl and one THF in a distorted octahedral arrangement with average Gd-C(ring) 2.686(33), Gd-mu-2-Cl 2.724(7), Gd-mu-3-Cl 2.832(8) and Gd-O 2.407(11) angstrom. The sodium ion coordinates to two bridging THF, two mu-2-Cl and two mu-3-Cl to form a distorted octahedron with average Na-mu-2-O, Na-mu-2-Cl and Na-mu-3-Cl of 2.411(21), 2.807(15) and 2.845(12) angstrom, respectively.

Refining near-native protein-protein docking decoys by local resampling and energy minimization

How to refine a near-native structure to make it closer to its native conformation is an unsolved problem in protein-structure and protein-protein complex-structure prediction. In this article, we first test several scoring functions for selecting locally resampled near-native protein-protein docking conformations and then propose a computationally efficient protocol for structure refinement via local resampling and energy minimization. The proposed method employs a statistical energy function based on a Distance-scaled Ideal-gas REference state (DFIRE) as an initial filter and an empirical energy function EMPIRE (EMpirical Protein-InteRaction Energy) for optimization and re-ranking. Significant improvement of final top-1 ranked structures over initial near-native structures is observed in the ZDOCK 2.3 decoy set for Benchmark 1.0 (74% whose global rmsd reduced by 0.5 angstrom or more and only 7% increased by 0.5 angstrom or more). Less significant improvement is observed for Benchmark 2.0 (38% versus 33%). Possible reasons are discussed.

基于逆向参数化的B样条曲面重建算法

目的解决B样条曲面重建问题中矩形拓扑网自动生成和参数化两大难点问题,提出一种基于逆向参数化的B样条曲面重建算法.方法首先构建基曲面,在基曲面上根据参数(u,v)进行采样,沿其法线方向进行数据的滤波和精简,求得参数(u,v)对应的精简点,然后对采样求取的精简点集进行B样条曲面拟合,该方法提供了B样条曲面重建的一个新思路.结果新算法突破了传统密集散乱点云数据的B样条曲面重建基本过程,采用与正向参数化相反的过程进行参数化,解决了B样条曲面重建问题中矩形拓扑网自动生成和参数化的难题;具体试验分析表明新算法不仅在参数化的同时完成了数据滤波和精简,而且在时间和迭代效率方面都具有优势.结论新算法避免了求取法线的迭代过程,并且可以较容易的实现矩形拓扑网的自动生成,新算法在自主开发的智能测量建模加工一体化装备中得到了应用验证.

CIMS设计过程中存在的一些问题及解决方案

提出了一种新的集成的I2 DEF方法 ,并介绍了与之配套的设计开发工具 ,用以支持大型复杂信息系统的设计与开发 ,它可以成功地解决计算机集成制造系统设计开发过程中遇到的许多问题。本文指出了我国CIMS工程存在的问题 ,分析了这些问题产生的原因 ,并结合企业实际给出了应用I2 DEF方法的解决方案。

对象互操作的行为模型

对象互操作表达了一组对象在完成某一任务时的动态协作关系，对象互操作的行为描述与抽象是支持面向应用对象互操作的基础．对此，提出一种活动模型作为描述对象互操作行为的方法．该方法以一阶时态逻辑为基础，表达了互操作对象之间交换消息的时态顺序和不同活动之间的行为关系．在该方法中，提出了活动特化和活动聚合两种行为抽象机制，实现了对象互操作行为的复用．最后讨论了给定论域的类模式和活动模式的一致性集成问题。