Suitable conformations for peptide nucleic acid (PNA) self-hybrids with (2'R,4'R)- and (2'R,4'S)-prolyl-(1S,2S)-2-aminocyclopentanecarboxylic acid backbones (namely, acpcPNA and epi-acpcPNA, respectively) were investigated based on molecular dynamics simulations. The results revealed that hybridization of the acpcPNA was observed only in the parallel direction, with a conformation close to the P-type structure. In contrast, self-hybrids of the epi-acpcPNA were formed in the antiparallel and parallel directions; the antiparallel duplex adopted the B-form conformation, and the parallel duplex was between B- and P-forms. The calculated binding energies and the experimental data indicate that the antiparallel epi-acpcPNA self-hybrid was more stable than the parallel duplex.

用于肽核酸合适的构象（PNA）自杂种与（2 'R 4 ' R） -和（2 'R，4作者：）-prolyl-（1小号，2小号）-2-氨基环戊烷羧酸骨架（分别基于分子动力学模拟研究了acpcPNA和epi- acpcPNA。结果表明，仅在平行方向上观察到了acpcPNA的杂交，其构象接近于P型结构。相比之下，epi的自我杂交-acpcPNA在反平行和平行方向上形成；反平行双链体采用B型构象，而平行双链体则位于B型和P型之间。计算的结合能和实验数据表明，反平行epi -acpcPNA自杂交体比平行双链体更稳定。