Alemán C, Perez J J
Department d'Enginyeria Quimica, UPC, E.T.S. d'Enginyers Industrials, Barcelona, Spain.
J Comput Aided Mol Des. 1993 Apr;7(2):241-50. doi: 10.1007/BF00126447.
In order to get insight into the conditions that make polyglycine (PG)II a stable structure, the conformational features of three model molecules closely related to the PGII conformation were investigated. The model molecules selected were glycine dipeptide (AGN), glycine tripeptide (AGGN), and glycine tetrapeptide (AGGGN). Environmental effects were mimicked by means of formaldehyde molecules. The calculations were carried out at the SCF semiempirical level, using the AM1 method. The calculations show that of the three systems considered, only the AGGGN molecule presents a minimum energy conformation which corresponds to a PGII structure. The environmental conditions in which this conformation is found were also analyzed.
为了深入了解使聚甘氨酸（PG）II成为稳定结构的条件，研究了与PGII构象密切相关的三种模型分子的构象特征。所选的模型分子为甘氨酸二肽（AGN）、甘氨酸三肽（AGGN）和甘氨酸四肽（AGGGN）。通过甲醛分子模拟环境效应。计算在SCF半经验水平上进行，使用AM1方法。计算结果表明，在所考虑的三个体系中，只有AGGGN分子呈现出对应于PGII结构的最低能量构象。还分析了发现这种构象的环境条件。
