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11.
应用ABEEMσπ/MM模型进行分子动力学模拟,研究了显性水溶液中小α-螺旋(短肽Ala5)折叠/展开的可逆过程.动力学分析显示,300K下α-螺旋可以保存2ns的时间,该结果支持Margulis等人的结论.每个结构与α-螺旋结构骨架重原子的均方根偏差的时间轨迹指出,“300K下螺旋成核现象在0.1ns内快速发生”的结论是不恰当的.通过对300、400和500K温度下的研究,首次定量地给出各温度下螺旋保存的时间分别为2ns、1~1.5ns和0.8ns,并且增加温度并不改变折叠/展开的方式,只是改变折叠/展开的速率.本文对“转化态集合”结构的分析表明,从螺旋到卷曲的转换,主要通过螺旋端的氢键断裂发生(92%)、尤其是C端的氢键断裂发生(50%).氢键的破坏和形成在0.1ns的时间内完成. 相似文献
12.
Renate Gessmann Hans Brückner Kyriacos Petratos 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(4):405-407
The title peptide, N‐benzyloxycarbonyl‐α‐aminoisobutyryl‐α‐aminoisobutyryl‐α‐aminoisobutyryl‐L‐alanine tert‐butyl ester or Z‐Aib‐Aib‐Aib‐L‐Ala‐OtBu (Aib is α‐aminoisobutyric acid, Z is benzyloxycarbonyl and OtBu indicates the tert‐butyl ester), C27H42N4O7, is a left‐handed helix with a right‐handed conformation in the fourth residue, which is the only chiral residue. There are two 4→1 intramolecular hydrogen bonds in the structure. In the lattice, molecules are hydrogen bonded to form columns along the c axis. 相似文献
13.
A novel compound was synthesized and characterized by means of elemental analysis, IR and UV spectra, TG, CV and single crystal X-ray diffraction. The compound crystallized in an orthorhombic space group C222 with a = 1. 622 4(3) nm, b=3. 498 4(7) nm, c=l. 301 5(3) nm,V=7. 387(3) nm3, Z = 6, R1 = 0. 037 3, wR2 = 0. 114 0. The Ala (Ala = alanine) molecules were protonated at the amino nitrogen N (1) and the C (2) of Ala group with the terminal oxygen atom O(15), O(14), O(26) and O(27) of the polyoxometalates participating in the hydrogen bond network. The anti-tumor activity of the title compound was estimated against Hela and Pc-3m cancer cells. 相似文献
14.
Liu B. P. Tan Z. C. Nan Z. D. Liu P. Sun L. X. Xu F. Lan X. Z. 《Journal of Thermal Analysis and Calorimetry》2003,71(2):623-628
A solid complex of rare-earth compounds with alanine, [ErY(Ala)4(H2O)8](ClO4)6 (Ala=alanine), was synthesized, and a calorimetric study and thermal analysis for it was performed through adiabatic calorimetry
and thermogravimetry. The low-temperature heat capacity of [ErY(Ala)4(H2O)8](ClO4)6 was measured with an automated adiabatic precision calorimeter over the temperature range from 78 to 377 K. A solid-solid
phase transition was found between 99 and 121 K with a peak temperature at 115.78 k. The enthalpy and entropy of the phase
transition was determined to be 1.957 Kj mol-1, 16.90 j mol-1 k-1, respectively. Thermal decomposition of the complex was investigated in the temperature range of 40~550°C by use of the thermogravimetric
and differential thermogravimetric (TG/DTG) analysis techniques. The TG/DTG curves showed that the decomposition started from
120 and ended at 430°C, completed in three steps. A possible mechanism of the thermal decomposition was elucidated.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
15.
采用基于密度泛函理论的M06方法,研究了气相环境下2种稳定构型的丙氨酸(Ala)与Ca2+配合物的手性转变及水分子的催化。研究发现,Ala_1·Ca2+的手性转变有a和b 2个通道,a通道是α -氢只以羰基氧为桥迁移;b通道是α -氢迁移到羰基氧后,氨基上的质子在纸面内侧向α -碳迁移。Ala_2·Ca2+的手性转变有a、b、c、d 4个通道,a和b通道分别是羧基内质子迁移后,α -氢只以羰基氧为桥迁移和α-氢迁移到羰基氧接质子从氨基氮向α -碳迁移;c通道是钙与氮的配位键断裂后,α -氢向氨基氮迁移;d通道是钙与氮的配位键断裂后,Ala_2·Ca2+向Ala_1·Ca2+异构,再接Ala_1·Ca2+的手性转变。势能面计算表明,Ala_1·Ca2+手性转变的a通道具有优势,总包能垒为134.8 kJ·mol-1,Ala_2·Ca2+手性转变的d通道具有优势,总包能垒为235.3 kJ·mol-1;水分子的催化使能垒分别降至40.8和141.3 kJ·mol-1。结果表明,Ca2+对Ala的手性转变具有催化作用,水分子对丙氨酸Ca2+配合物的手性转变具有极好的催化作用。 相似文献
16.
Recent developments in dynamic kinetic resolution 总被引:1,自引:0,他引:1
Hélène Pellissier Author Vitae 《Tetrahedron》2008,64(8):1563-1601
17.
Melissa M. Vasbinder 《Tetrahedron》2006,62(49):11450-11459
Peptide-based catalysts in the presence of proline as co-catalyst have been found to catalyze the enantioselective ketone-based Morita-Baylis-Hillman reaction. The co-catalyst combination has afforded catalysis where enantioselectivities of up to 81% have been obtained. 相似文献
18.
TLC and HPLC methods were developed for indirect chiral separation of penicillamine (3,3-dimethylcysteine) enantiomers after derivatization with Marfey's reagent (FDNP-Ala-NH(2)) and two of its structural variants, FDNP-Phe-NH(2) and FDNP-Val-NH(2). The binary mobile phase of phenol-water (3:1 v/v) and solvent combinations of acetonitrile and triethylamine phosphate buffer were found to give the best separation in normal and reversed-phase TLC, respectively. The diastereomers were also resolved on a reversed-phase C18 HPLC column with gradient elution of acetonitrile and 0.01 m trifluoroacetic acid. The results due to these three reagents were compared. The method was successful for checking the enantiomeric impurity of l-penicillamine in d-penicillamine and to check the enantiomeric purity of pharmaceutical formulations of d-penicillamine. The method was validated for linearity, repeatability, limit of detection and limit of quantification. 相似文献