Conformation and Hydrolytic Stability of Polysaccharide from Xanthomonas campestris

Xanthomonas campestris polysaccharide in the solid state is stable to 225°C in air and 250°C in inert atmosphere. In solution, even at moderate temperatures, the polymer undergoes hydrolytic degradation via the glycosidic linkages, and occurrence of main-chain scission results in lower solution viscosity. In solution, the polymer can exist in ordered and disordered conformations. In distilled water at temperatures ≤ 50°C, the polymer exists in the disordered conformation. In the presence of salt, acid, or base the polymer exists in the ordered conformation. In the ordered conformation the polymer exhibits a far greater hydrolytic stability. The higher stability of the ordered conformation is especially demonstrated when the polymer is aged in acid or base solutions. Contrary to the expected lower stability of the glycosidic linkages in acid or base than in water, Xanthomonas campestris polysaccharide shows higher stability in these media.     

Conformational Stability,Structural Parameters,Vibrational Frequencies,and Raman and Infrared Intensities of Allylsilane

The Raman spectra (3500 to 30 cm^–1) of allylsilane, CH₂CHCH₂SiH₃, in the liquid with quantitative depolarization ratios and solid states and the infrared spectra (3500 to 30 cm^–1) of the gas and solid have been recorded. Similar data have also been recorded for the Si-d₃ isotopomer. Additionally, the mid-infrared spectra of the normal sample dissolved in liquified xenon as a function of temperature (–100 to –50°C) have been recorded. All these data indicate there is a single conformer, the gauche rotamer, in all three physical states. Utilizing the Si-H stretching frequencies from the infrared spectrum of the gaseous CH₂CHCH₂SiD₂H isotopomer, the three Si-H bond distances (r ₀) are calculated to be 1.484 Å for the gauche conformer. The other r ₀ parameters are estimated from the previously reported rotational constants. The fundamental frequencies for the asymmetric (78 cm^–1) and SiH₃ (137 cm^–1) torsions were obtained from sum and difference bands with the SiH₃ stretches. From the SiH₃ torsional frequency the barrier to internal rotation is calculated to have a value of 731 cm^–1 (8.74 kJ/mol). The optimized geometries, conformational stabilities, harmonic force fields, infrared intensities, Raman activities, depolarization ratios, and vibrational frequencies have been obtained from RHF/6-31G* and/or MP2/6-31G* ab initio calculations. These quantities are compared to the corresponding experimental quantities when appropriate as well as with some corresponding results for some similar molecules.     

Studies on the Molecular Chain Conformation Stability of Aminated Konjac Glucomannan

Konjac glucomannan （KGM） was aminated by 2-chloroethyl-amine （CEA） as reagent so as to study the influence of concentration of CEA （based on the amount of KGM）, concentration of NaOH, reaction time and temperature on the extent of amination. And the molecular simulation technology was adopted to analyze the conformation stability of aminate （AKGM）. The results indicate that when the amount of CEA is higher, the extent of amination is higher. The optimum concentration of NaOH, reaction time and temperature are 10% NaOH, 70 ℃ and 45 rain, respectively. IR shows KGM is successfully aminated. The conformation of AKGM is in a random clew-like shape.     

Global and Local Conformation of Human IgG Antibody Variants Rationalizes Loss of Thermodynamic Stability

Immunoglobulin G (IgG) monoclonal antibodies (mAbs) are a major class of medicines, with high specificity and affinity towards targets spanning many disease areas. The antibody Fc (fragment crystallizable) region is a vital component of existing antibody therapeutics, as well as many next generation biologic medicines. Thermodynamic stability is a critical property for the development of stable and effective therapeutic proteins. Herein, a combination of ion‐mobility mass spectrometry (IM‐MS) and hydrogen/deuterium exchange mass spectrometry (HDX‐MS) approaches have been used to inform on the global and local conformation and dynamics of engineered IgG Fc variants with reduced thermodynamic stability. The changes in conformation and dynamics have been correlated with their thermodynamic stability to better understand the destabilising effect of functional IgG Fc mutations and to inform engineering of future therapeutic proteins.     

Conformational Stability from Variable-Temperature Infrared Spectra of Krypton Solutions, Ab Initio Calculations, and r o Structural Parameters of Chlorocyclopentane

The infrared spectra (3500–400 cm^–1) of krypton solutions of chlorocyclopentane, c-C₅H₉Cl, at variable temperatures (–101 to –150°C) have been recorded and the fundamental vibrations of the axial conformer and several of those for the equatorial form have been assigned. Utilizing two pairs of fundamentals for the two conformers in the krypton solution, an enthalpy difference of 145±15 cm^–1 (1.73±0.18 kJ-mol^–1) has been obtained with the axial conformer the more stable form. It is estimated that there is 67±2% of the axial conformer present at ambient temperature. Convincing spectroscopic evidence shows that a significant percentage of the chlorocyclopentane molecules are undergoing pseudorotation at ambient temperature. The conformational stabilities, harmonic force constants, fundamental frequencies, infrared intensities, and Raman activities have been obtained from MP2/6-31G(d) calculations with full electron correlation and these quantities have been compared to the experimental values when appropriate. The optimized geometries and conformational stabilities have also been obtained from ab initio MP2 calculations as well as by density functional theory (DFT) by the B3LYP method with several different basis sets. The adjusted r ₀ structural parameters have been obtained for both conformers by combining the ab initio data with the previously reported microwave rotational constants. These new values of the structural parameters for both conformers are compared to those previously reported from electron diffraction and microwave studies. These results are compared to the corresponding quantities of some similar molecules.     

Structural Characters and Isolated Stability of Phosphorus Polyanions

The optimized geometries at the RHF/6-311 G^** level, the relatively stable energy at the MPW1PW91/6-311 G^** level and the structural characters of anions have been acquired, indicating the stability is related to the chemical bonding of μ2-P atoms and the distribution of negative charges. The configurations of cage units P8^4- and P9^5- are stable due to the less torsion, but their Es values are relatively higher than that of P7^3- with more μ2-P atoms and the isolated stability is lower than that of P7^3-. They potentially play an important role as intermediate in chemical reaction of producing complicated polyphosphides. Based on the related electronic properties, a stable polyanion must have low valence electron concentration, no (μ2-P)-(μ2-P) bond and a little dispersive charge. The earmark IR frequencies of cage units have been assigned to the vibration models in the end.     

Structural Parameters of Mixed Nonionic Surfactants Microemulsions

In this study, we estimated the structural parameters of water/mixed nonionic surfactants/R (+)-limonene microemulsions. The mixed surfactants are sucrose laurate and ethoxylated mono-di-glyceride. U-type microemulsion region was observed in these systems. It was found that changes in the surfactants mixing ratio, surfactants contents and oil/water weight ratio in the microemulsions incite a considerable change in the aggregation number, core radius and interfacial area per mixed surfactants head groups in the formed microemulsions. The interfacial area per mixed surfactant head groups increases while the aggregation number decreases with the increase in the ethoxylated mono-di-glyceride mass fraction in the mixed surfactants. The For an oil/water weight content equals unity, the interfacial area per mixed surfactants head groups is constant for mixed surfactants contents below 35 wt%. For mixed surfactants contents above 35 wt% the interfacial area per mixed surfactants head groups decrease and stabilizes at the lower value. The aggregation number decreases with the increase in the mixed surfactants contents. The aggregation number decreases also with the increase in the oil/water weight ratio at fixed mixed surfactants content.     

Optical Method of Studying Foam Structural Stability

A new method of studying the foam stability based on the determination of the evolution time of foam cell at a given level of foam column is developed. The method is based on optical measurements that allow one to determine the main structural parameters of a foam. Experimental results are reported for sodium dodecyl sulfate solutions.     

C_nAl~+小团簇结构的几何特征与稳定性

采用密度泛函理论(DFT)的B3LYP方法,研究了CnAl+(n=2-12)团簇的几何结构与电子性质.在6-311++G**水平上对CnAl+(n=2-12)团簇进行了几何构型优化和振动频率计算.结果表明,CnAl+团簇的基态结构为Al原子与Cn链端基配位形成的直线或折线形结构,以及Al原子与Cn环上1个C原子端位相连或打开Cn环与2个C原子相连形成的环状结构.分子总的平均键长随着n的增大逐渐趋于定值(0.138nm).通过对基态结构的能量分析,得到了CnAl+团簇的稳定性信息.     

Transport–Structural Parameters of Domestic and Foreign Anion-Exchange Membranes

The concentration dependences of the electroconductivity, diffusion penetrability, and transport numbers for water in anion-exchange membranes of domestic and foreign production are studied in identical conditions in NaCl solutions with the aid of a complex of standardized methods of conditioning the samples and measuring their properties. The dependences of the electroconductivity and the diffusion flux of the salt are used to calculate transport–structural parameters, which characterize conducting properties of membranes in the framework of a heterogeneous model. Electrotransport properties of anion-exchange membranes are compared and factors that affect them are discussed.     

脂肪醇的生物毒性与结构参数的相关性研究

应用量子化学从头算HF/3-21G方法得到了14种脂肪醇分子的优势构象,利用HF/3-21G法和分子图形学技术获得其电子结构、几何结构参数和连接性指数,并将这些参数与脂肪醇对番茄和红蜘蛛的毒性相关联.结果表明,脂肪醇对番茄的生物毒性与一阶分子连接性指数1X和羟基电荷QOH之间存在良好的二元线性相关性,而脂肪醇对红蜘蛛的生物毒性与一阶分子连接性指数1X和分子最高已占轨道能EH之间存在良好的二元线性相关性,成功地建立脂肪醇对番茄和红蜘蛛毒性的构效关系式.     

Thermochemical and Structural Aspects of the Stability of Lamellar Structures

Thermochemical and crystal chemical analysis of the tolerance of the complex aluminates LnCa(Sr)AlO₄ to the decomposition into LnAlO₃ and Ca(Sr)O were performed.     

Structural Stability and Unfolding Properties of Cutinases from Thermobifida fusca

A comparative analysis of the structural and functional aspects along with equilibrium unfolding of two homologous cutinases, Cut1 and Cut2, from Thermobifida fusca was carried out. The CD and fluorescence profile at different pH in the range of 6 to 9 showed no structural variations for both cutinases, indicating their stability to a wide range of pH. Tryptophan quenching studies suggested that all the four Trp residues in the protein are in inaccessible hydrophobic pockets. Further, near-UV CD analysis of tertiary structure revealed a dissimilar distribution of aromatic amino acid on the surface of these two enzymes. Denaturation profiles obtained in aqueous solutions of the guanidine hydrochloride revealed different tolerance levels for unfolding of the two cutinases, with Cut2 showing higher resistivity to unfolding in comparison to Cut1. Both cutinases retained all the structural parameters even in the presence of 8 M urea, indicating the protein to be highly resistant to urea-induced unfolding. Structural study by homology modeling revealed a high resemblance of secondary structure between the two cutinases; however, their tertiary structure, hydrophobicity, and surface electrostatic properties were very different, which contributed to the difference in the structural stability of these two cutinases.     

多氯萘的气相色谱保留指数与其结构参数的定量关系

在B3LYP/6-31G*水平上计算了76个多氯萘分子,将计算得到的结构参数和热力学参数作为理论描述符引入到与气相色谱保留指数(RI)相关的多元回归分析中,建立了拟合度高、物理意义明确、预测能力强的保留时间-结构参数的相关方程(模型Ⅰ)(r2=0.9957);再以氯原子的取代个数和相互位置作为理论描述符,得出另一模型(模型Ⅱ)(r2=0.9967)。找出了影响多氯萘保留时间的主要因素。     

Correlation between Chromatograph Capacity Factors and Structural Parameters of Indole Derivatives

1 INTRODUCTION thods with which the retention factor of a series of compounds could be predicted accurately[1, . In 2] The capacity factor of reversed phased high per- addition, indole and its derivatives have been widely formance liquid chromatograph (RP-HPLC) is a used in the synthesis of medical intermediate, co- basis for quantifying chromatograph peaks and se- loring agent and pesticide etc. Dai et al. have repor- parating compounds. And it has been universally ac- ted the relation…     

含氧有机物脂水分配系数与结构参数的关系

应用半经验量子化学AM1方法得到了108种含氧有机分子的优势构象,利用AM1方法和分子图形学技术获得了它们的电子结构和几何结构参数,并将这些参数与脂水分配系数相关联,采用逐步回归分析方法,成功地建立了拟合度高、物理意义明确、预测能力强的含氧有机分子脂水分配系数-结构参数定量关系方程,找出了影响含氧有机分子脂水分配系数的主要结构因素.     

脂肪胺的脂水分配系数与结构参数的关系

研究了脂肪胺的脂水分配系数实验值与半经验量子化学计算获得的理论计算参数值间的相关关系,结果表明:实验测定值与分子范德华体积及碳氮键长之间有良好的多元线性关系.     

Stability and DFT Calculated Structure of Protonated Tetraethyl p-tert-Butyltetrathiacalix[4]arenetetraacetate in the cone Conformation

Summary. From extraction experiments in the two-phase water-nitrobenzene system and γ-activity measurements, the stability constant of protonated tetraethyl p-tert-butyltetrathiacalix[4]arenetetraacetate (cone) in nitrobenzene saturated with water was determined. Three different structures of the resulting complex species were indicated by means of the DFT calculations.     

计算机模拟铌原子簇的稳定构型和能量性质

采用密度泛函(DFT)方法结合全局优化"Basin-Hopping"算法研究了铌原子簇: 对于Nb小簇n＝2～6我们用密度泛函方法计算了它们的稳定几何构型和电子结构, 通过拟合计算结果构造铌原子簇势能函数, 并利用该函数和全局优化"Basin-Hopping"算法得到较大铌原子簇(n＝7～20)能量极小的结构. 计算结果表明与实验及其它计算结果相一致.     

Texture and Stability of Emulsions: Role of Oscillatory Structural Forces

A digitized optical imaging technique was used to obtain the droplet size distribution, texture, and the radial distribution function which determines the inter-droplet interactions in emulsion systems. The effects of sucrose ester and polyglycerin stearic acid ester as emulsifiers on the stability (i.e., creaming) of oil-in-water food emulsions were investigated, ft was observed that as the concentration of the emulsifier was increased, the droplet size decreased, and the emulsion became more monodispersed and the stability increased. This was confirmed by the experimentally determined radial distributions and the structure factors. It was found that the emulsion made with the fatty acid ester was more stable than that with sucrose ester, and was less polydisperse with better texture. A statistical thermodynamic model was applied which accounts for the droplet-droplet interaction forces, i.e., oscillatory structural forces, and the polydispersity effect to predict the creaming velocity of an oil-in-water emulsion. Good agreement was found between the experimentally determined creaming velocity and the model predictions.