以3,5-二硝基苯甲酸和吡唑为配体的Ni(Ⅱ),Co(Ⅱ)配合物的合成与晶体结构

以3,5-二硝基苯甲酸(3,5-Hdnbc)和吡唑(pz)为配体与Co2+和Ni 2+反应,得到了2个新的配合物[Co(3,5-dnbc)2(pz)2(H2O)2](1)和[Ni(3,5-dnbc)2(pz)4](2).用元素分析、红外光谱对其进行了表征,并用单晶X-射线衍射测定了配合物的晶体结构;配合物1和2均为单核分子,配合物1通过分子内和分子间氢键形成三维网络超分子结构,而配合物2中只存在分子内氢键.     

Apicidin选择性抑制ClassⅠ HDACs分子动力学研究

采用模拟方法研究组蛋白脱乙酰酶抑制剂(Apicidin)选择性抑制组蛋白去乙酰化酶(Histone deacetylases, HDACs)中的HDAC1和HDAC8. 通过HDAC8晶体结构同源模建HDAC1三维结构模型, 将Apicidin分别与HDAC1和HDAC8对接并进行分子动力学模拟, 结果表明, HDAC1活性口袋入口处的Arg270是Apicidin-HDAC1形成稳定结构的重要因素; HDAC1中Tyr303及His178与Apicidin形成2个持续存在的氢键, 而在HDAC8中未发现, 这是Apicidin选择性抑制HDAC1高于HDAC8的另一重要原因.     

AI-2 Key Enzyme S-Ribosylhomocysteinase from Strain Klebsiella pneumoniae CICC 10011 Producing 2,3-Butanediol

S-Ribosylhomocysteinase(LuxS) is the key enzyme in the synthetic pathway of a quorum sensing autoinducer AI-2. LuxS from a 2,3-butanediol produced strain Klebisella pneumoniae CICC 10011 was cloned and characterized. The luxS gene is composed of 540 bp with 172 amino acids encoded. The Km value for S-ribosylhomo- cysteine(SRH) was (27±1) umol/L, kcat was (0.112±0.004) s-1 and kcat/Km was 4.4×103 L umol-1·s-1 at 25 ℃. LuxS was activated by divalent metal ions, the highest activity was detected with Co2+ form...     

FOURIER TRANSFORM FAR INFRARED SPECTRA AND NORMAL COORDINATE ANALYSIS OF FIFTEEN RARE-EARTH OXALATE HYDRATES

The Fourier transform far infrared spectra of oxalate hydrates of whole rare-earth series except Pm and Sc are investigated in the range of 100-400 cm~(-1). The assignment of vibrational frequencies is made on the basis of normal coordinate analysis using our NORVIB program. The model used for the hghter elements of the lanthanide series (La to Eu) is based on the crystal structure of Nd_2(C_2O_4)_3. 10H_2O, in which each lanthanide ion is surrounded by nine O atoms, six from three oxalate ions and three from Water molecules.The model adopted for the heavier elements of the lanthanide series (Gd to Lu) and Ytterbium is based on the crystal structure of Yb_2(C_2O_4)_3· 6H_2O, in which each ion is surrounded by eight atoms, six from three oxalate ions and two from water molecules. The variation of the metal-ligand frequencies and force constants with the atomic numbers of lanthanides is plotted and discussed.     

微生物批式流加发酵脉冲系统的参数辨识及稳定性

针对微生物批式流加发酵生产1,3-丙二醇的非线性脉冲系统,建立敏感参数的优化辨识模型(PDP),论述了模型解的性质、解与参量的关系以及辨识问题最优解的存在性.通过构造算法求得辨识问题最优解,并讨论了新参数下脉冲系统解的稳定性.     

欧几里德若当代数向量优化问题的谱标量化

本文主要研究欧几里德若当代数向量优化的谱标量化.引入了一个新的标量函数一谱标量函数,给出了此谱函数在欧儿里德若当代数中具有K-增性(相应的,严格K-增性)的充分条件,从而使得满足此条件的谱标量优化问题的解(即谱标量解)为向量优化问题的K-弱有效解(相应的,K-有效解).在适当的条件下,我们证明了谱标量解集值映射的上半连续性.同时,还给出了谱标量解集值映射满足下半连续的充分必要条件.     

单轴压缩条件下溶蚀礁灰岩细观变形破坏特征研究

礁灰岩的溶蚀对海洋工程和岛礁工程的稳定性有明显的影响.孔隙型溶蚀是礁灰岩常见的溶蚀方式.本文通过构建随机溶蚀孔洞的离散元模型,模拟孔洞型溶蚀礁灰岩的细观变形破坏特征,分析其变形破坏规律与裂隙演化特征.结果 表明,基于随机聚类算法构建的溶蚀礁灰岩离散元模型能够很好地模拟孔洞型溶蚀作用,且其变形破坏特征具有明显的规律;随着...     

Thermodynamical and Chiral Limit in Computer Simulations of Lattice Quant um Field Theories

The finite-size effects which appear in computer simulations of chiral-symmetry breaking in lattice gauge theory are analyzed. To reduce these systematic errors, a better method for extrapolating the chiral condensate to the infinite volume and chiral limit is proposed.     

遗传-神经网络算法优化飞机垂尾

通过优化垂尾复合材料蒙皮铺层体系,可以减少垂直尾翼的气动变形,进而改善飞机的方向安定性。采用遗传算法能够较好地分析这类复杂优化问题,但遗传算法的计算工作量大,计算所需时间过长。本文提出遗传一神经网络的算法,该算法首先采用神经网络预测遗传变量的值,进而缩短遗传变量的范围,然后采用遗传算法优化得到最优解。结果表明,这种方法在保证计算精度的情况下,减少了计算时间,提高了工作效率。