Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations

In general, peptides do not exhibit a well-defined conformational profile in solution. However, despite the experimental blurred picture associated with their structure, compelling spectroscopic evidence shows that peptides exhibit local order. The conformational profile of a peptide is the result of a balance between intramolecular interactions between different atoms of the molecule and intermolecular interactions between atoms of the molecule and the solvent. Accordingly, the conformational profile of a peptide will change upon the properties of the solvent it is soaked. To get insight into the balance between intra- and intermolecular interactions on the conformational preferences of the peptide backbone we have studied the conformational profile of the alanine dipeptide in diverse solvents using molecular dynamics as sampling technique. Solvents studied include chloroform, methanol, dimethyl sulfoxide, water and N-methylacetamide. Different treatments of the solvent have been studied in the present work including explicit solvent molecules, a generalized Born model and using the bulk dielectric constant of the solvent. The diverse calculations identify four major conformations with different populations in the diverse solvents: the C₇^eq only sampled in chloroform; the C₅ or extended conformation; the polyproline (PII) conformation and the right-handed α-helix conformation (α_R). The results of present calculations permit to analyze how the balance between intra- and intermolecular interactions explains the populations of the diverse conformations observed.     

Thermochemical Study on Ternary Solid Complex of La（Gly）2（Ala）3Cl3·2H2O（s）

The complex of lanthanum chloride with Glycine and Alanine,La(Gly)2(Ala)3Cl3·2H2O,was synthesized and characterized by IR,elementary analysis,thermogravimetric analysis,and chemical analysis.The dissolution enthalpies of LaCl3 ·7H2O(s),2Gly(s) 3Ala(s)and La(Gly)2(Ala)3Cl3 ·2H2O(s)were determined in 2 mol·L-1 HCl by a solution-reaction isoperibol calorimeter.By designing a thermochemical cycle in terms of Hess' Law and through calculation,the reaction enthalpy of lanthanum chloride seven-hydrate with Glycine and Alanine was obtained:ΔrHθm(298.15 K)=(29.652±0.504)kJ·mol-1,and the standard enthalpy of formation of La(Gly)2(Ala)3Cl3·2H2O(s)ΔfHθm [La(Gly)2(Ala)3Cl3·2H2O,s,298.15 K]=-4467.6±8.3 kJ·mol-1.     

提高工业辐照剂量测量准确度的研究

基于丙氨酸/ESR剂量测量技术，利用LAEA/IDAS剂量核验提供服务，对保证辐照产品质量和促进幅照加工产业化发挥了重要作用。本文研究和讨论了剂量核验技术，它涉及基本概念、模体、误差、剂量水平和在剂量核验中质量控制的技术细节。     

丙氨酸／EPR剂量标定及对电子直线加速器辐照场的测量

用标准丙氨酸剂量计对ER-200D型电子顺磁共振仪进行标定,并利用这一标定结果对合肥国家同步辐射实验室的200MeV直线加速器周围的辐射场进行了测量,获得了满意的结果。     

ALANINE/ESR DOSIMETRY FOR MEASUREMENT OF ELECTRON DOSES IN INDUSTRIAL APPLICATIONS

In this report, the results of preliminary research on L-alanine/ESR electron dosimeters are described. They include the designs of modelling tools and experimental capsules, the preparation and irradiation of very thin dosimeters, the measurement of ESR signal spectrum and the calibration method. The physical, chemical and dosimetric properties of the alanine free radical dosimeters, such as the smallest thickness, average density, lowest detectable limit, repeatability of the method, reproducibility resulted in directivity and location in resonance cavity, linearity regions as well as relative scattering of the response to identical doses, are summarized.     

Chiral recognition of alanine across modified carbon electrodes with 3,4-dihydroxyphenylalanine

3,4-Dihydroxyphenylalanine (DOPA) was covalently grafted onto a glassy carbon electrode (GCE) by the formation of an amine cation radical in the electro-oxidation of the amino-containing compound. Cyclic voltammetric experiments proved that the DOPA was formed on the GCE as a monolayer. Its electron transfer over the GCE surface at different pH values was studied by cyclic voltammetry. Changes in solution pH resulted in the variation of the charge state of the terminal group and the surface pK_a was estimated on the basis of these results. Because of electrostatic interactions between the negatively charged groups on the electrode surface and the alanine (Ala) in solution, the modified electrode was used as an enantioselective sensor. The peak current for d(+) or l(−)DOPA over the modified electrode decreased as a result of the chiral recognition across the blocking interaction with the respective enantiomer of l(−) or d(+)Ala. The recognition was verified with the protection of l(−)DOPA with a Fmoc group.     

D-丙氨酸的用途及制备方法

介绍了D－丙氨酸在生理医学，食品工业等方面的应用，及目前它的各种生产方法。并对建立D－丙氨酸的工业生产方法提出了建议。     

Thermochemical Study on Ternary Solid Complex of La(Gly)2(Ala)3Cl3·2H2O (s)

The complex of lanthanum chloride with Glycine and Alanine, La(Gly)2(Ala)3Cl3·2H2O, was synthesized and characterized by IR, elementary analysis, thermogravimetric analysis, and chemical analysis. The dissolution enthalpies of LaCl3 ·7H2O(s), 2Gly(s) + 3Ala(s) and La(Gly)2(Ala)3Cl3 ·2H2O(s) were determined in 2 mol·L-1 HCl by a solution-reaction isoperibol calorimeter. By designing a thermochemical cycle in terms of Hess′ Law and through calculation, the reaction enthalpy of lanthanum chloride seven-hydrate with Glycine and Alanine was obtained: ΔrHθm (298.15 K)=(29.652±0.504) kJ·mol-1, and the standard enthalpy of formation of La(Gly)2(Ala)3Cl3·2H2O(s) ΔfHθm [La(Gly)2(Ala)3Cl3·2H2O, s, 298.15 K]=-4467.6±8.3 kJ·mol-1.     

Effect of low‐zinc status and essential fatty acids deficiency on the activities of aspartate aminotransferase and alanine aminotransferase in liver and serum of albino rats

The effects of dietary deficiencies of zinc and essential fatty acids (EFAs) or both on aspartate aminotransferase (AST) and alanine aminotransferase (ALT) were investigated in young growing rats. Four groups of albino rats were fed diets deficient in either EFA (4% hydrogenated coconut oil) or zinc (6 ppm) or both. The control diet was adequate in EFA (4% soybean oil) and zinc (100 ppm). The feeding trial lasted eight weeks and the activities of AST and ALT were determined in the liver and serum. EFA deficiency had no significant (p > 0.05) effect on liver AST. However, zinc and the double deficiencies depressed AST activity in the organ. Deficiencies of EFA, zinc and their combination depressed ALT activity in the liver significantly (p < 0.05) with a concomitant increase recorded in the serum. The data suggested alteration in endothelial permeability of the plasma membrane and thus leakage of membrane constituents in the tissue studied. It is therefore considered that these deficient diets may affect liver tissue negatively in view of the role of these enzymes in amino acid metabolism.     

氯化镧与丙氨酸配位反应的热化学研究

用新型的具有恒温环境的反应热量计 ,以溶解量热法分别测定了 2 5℃时 (LaCl·7H2 O 3Ala)和Al(Ala) 3 Cl3 ·3H2 O在 2mol·L-1HCl溶剂中的溶解焓。通过设计的热化学循环得到七水氯化镧与丙氨酸配位反应的反应焓ΔrHm=9 738kJ·mol-1,并计算出配合物La(Ala) 3 Cl3 ·3H2 O在 2 98 2K时的标准生成焓ΔfH0m=- 3713 8kJ·mol-1。