Centeno N B, Perez J J
Dept. d'Enginyeria Quimica, UPC, ETS d'Enginyers Industrials, Barcelona, Spain.
J Comput Aided Mol Des. 1998 Jan;12(1):7-14. doi: 10.1023/a:1007994502997.
The conformational profiles of Peptide T, (5-8)Peptide T, Abu5Peptide T and (4-8)Peptide T were computed independently to assess the geometrical characteristics of the bioactive conformation of Peptide T. The conformational profiles of the peptides were computed within the molecular mechanics framework using an effective dielectric constant of 80. The conformational space was thoroughly sampled using an iterative simulated annealing protocol. The bioactive conformation was assessed by pairwise cross comparisons of each of the unique low energy conformations found for each of the different analogs studied. After a putative bioactive conformation was selected, in order to further validate our hypothesis the conformational profile of the potent compound cyclo(Thr-Thr-Asn-Tyr-Thr-Asp) was computed and the putative bioactive conformation was found. The conformation exhibits a pseudo beta-turn involving the side chain of Thr5 and the carbonyl oxygen of Tyr7 forming a C12 ring.
独立计算了肽T、（5-8）肽T、[Abu5]（4-8）肽T和（4-8）肽T的构象概况，以评估肽T生物活性构象的几何特征。使用有效介电常数为80，在分子力学框架内计算肽的构象概况。使用迭代模拟退火协议对构象空间进行全面采样。通过对所研究的每种不同类似物发现的每个独特低能构象进行成对交叉比较，评估生物活性构象。在选择了假定的生物活性构象后，为了进一步验证我们的假设，计算了强效化合物环（苏氨酸-苏氨酸-天冬酰胺-酪氨酸-苏氨酸-天冬氨酸）的构象概况，并找到了假定的生物活性构象。该构象呈现出一个假β-转角，涉及苏氨酸5的侧链和酪氨酸7的羰基氧，形成一个C12环。
