一种求解非线性优化问题的可行方向法

针对目前常用的解线性约束的非线性优化问题的方法在实际应用中还存在不收敛、收敛较慢,或"基变量大量达界后,找不到新的入基变量"等问题,该文提出了求解该问题的新方法夹逼可行方向法,已证明算法的最优性与收敛性。指出夹逼可行方向法可视为Frank-Wolfe算法的推广,也可视为是Zoutendijk可行方向法和逐次线性近似方法的改进算法。算例表明,算法收敛速度较Zoutendijk可行方向法、Frank-Wolfe方法等有了较大提高。算法已被研制成实用软件,并成功应用于三峡电力系统优化调度和调峰方式研究中。     

变系数Helmholtz方程本征值问题差分近似的六阶校正法

给出了变系数Helmholtz方程的六阶高精度校正法。此校正过程几乎不增加工作量，而校正后精度比未校正提高了四阶，并能提供后验误差估计。同时，对于常系数Helmholtz方程，给出了八阶校正格式。     

邻氨基噻唑偶氮类试剂质子化机理的研究

邻氨基噻唑偶氮类试剂［１～３］在不同酸度下呈现不同的颜色,关于其质子化发生的位置以及先后次序至今尚未见文献报道．本文通过量子化学计算,结合分光光度法对这类试剂质子化行为进行了研究．１实验方法１．１吸收光谱测定移取１．０ｍＬ１．０×１０－３ｍｏｌ／ＬＴ...     

基于Biztalk的UAI系统方案研究与设计

将企业应用集成（EAI）应用于校园应用集成（UAI）,介绍了基于EAI条件下UAI系统的开发背景、开发意义及其硬件配置和软件平台,阐述了UAI系统开发的概要设计,研究分析了使用BizTalk Messaging Manager对消息传递服务配置及接收的函数的配置.     

存在反应的电解质溶液相平衡研究

从应用的角度出发,对电解质溶液模型、相平衡计算的现状与发展进行了简要的回顾,并系统地介绍和讨论了作者在这方面的工作。指出对Pitzer模型和作者提出的电解质溶液水化平衡模型建立各自相应的普遍化温度关系,结合所提出的固液平衡级计算方法,可以预测工业过程所涉度的高温、高压、高浓度范围内复杂体系的热力学性质,解决此类过程集成模拟优化的瓶颈问题。此外。还介绍了离子选择性电极测定弱电解质体系热力学的方法。     

A Wire-Line Secure Communication System Based on CCFD Self-Interference Cancellation

This paper presents a design scheme of wire-line tele-phone system using self-interference (SI) cancellation technology in co-frequency co-time full-duplex (CCF...     

Non-Blind Image Deblurring Method Using Shear High Order Total Variation Norm

In this paper,we propose a shear high-order gradient(SHOG) operator by combining the shear operator and high-order gradient (HOG) operator.Compared with the HOG...     

手性大孔磷酸镓Hit-5的水热合成与晶体结构

本文采用水热合成法制备了一个三维手性大孔开放骨架磷酸镓Ga16P16O75·4[1,6-C6H18N2]·[C2H10N2]·2H2O(简称Hit-5).反应起始原料摩尔配比为:1 GaOOH:15 H3PO4:7.5 H2N(CH2)6NH2:0.5 C2H8N2:555 H2O.Hit-5属正交晶系,P21212空间群,晶胞参数:a=0.8671(1)nm,b=1.7945(1)nm,c=0.9101(1)nm,β=108.33(1)°,V=1.3443(2)nm3,Z=4.Hit-5的骨架是由Ga3P3六聚体和Ga4P4八聚体两个不同的二级结构单元通过共顶点联接构成三维纳米孔结构,在[001]方向呈现16-元环孔道.     

香花石形态所反映的一种可能的孪晶结构

香花石是我国发现的第一个新矿物,它的形态非常复杂.本文基于香花石形态上出现了左形与右形相聚的现象,对香花石形态进行了重新思考,认为同一单形的左形与右形不能相聚形成单晶体,只能形成孪晶,因此,对原香花石晶体图进行了一些修正,认为原香花石晶体图可能是一个孪晶图.这对深入认识晶体形态及晶体对称理论、澄清长期以来人们并没有足够重视的一些基本概念有重要意义.     

Structural and Functional Analysis of the Pyridoxal Phosphate Homeostasis Protein YggS from Fusobacterium nucleatum

Pyridoxal 5′-phosphate (PLP) is the active form of vitamin B6, but it is highly reactive and poisonous in its free form. YggS is a PLP-binding protein found in bacteria and humans that mediates PLP homeostasis by delivering PLP to target enzymes or by performing a protective function. Several biochemical and structural studies of YggS have been reported, but the mechanism by which YggS recognizes PLP has not been fully elucidated. Here, we report a functional and structural analysis of YggS from Fusobacterium nucleatum (FnYggS). The PLP molecule could bind to native FnYggS, but no PLP binding was observed for selenomethionine (SeMet)-derivatized FnYggS. The crystal structure of FnYggS showed a type III TIM barrel fold, exhibiting structural homology with several other PLP-dependent enzymes. Although FnYggS exhibited low (<35%) amino acid sequence similarity with previously studied YggS proteins, its overall structure and PLP-binding site were highly conserved. In the PLP-binding site of FnYggS, the sulfate ion was coordinated by the conserved residues Ser201, Gly218, and Thr219, which were positioned to provide the binding moiety for the phosphate group of PLP. The mutagenesis study showed that the conserved Ser201 residue in FnYggS was the key residue for PLP binding. These results will expand the knowledge of the molecular properties and function of the YggS family.