Molecular Modeling of the Dimers from cyclo-(1R,3S)-γ-Acc-D-Phe3
Four kinds of dimers from cyclic peptide -(1R,3S)-γ-Acc-D-Phe3 were investigated using molecular modeling based on the density functional theory (DFT), molecular mechanics (MM) and molecular dynamics (MD). The equilibrium dimer structures reveal that these dimers can be divided into two different types according to stacking formation, in which one type dimer is more stable due to the effect of side chain groups. In each type of dimers, only one can transport CHCl3. When the terminal N-substituent methyl is introduced, the transport character is reversed. Analysis of 500 ps MD trajectory suggests that the inner and terminal sizes of the dimers are the main factor that affects the transport of CHCl3. The modeling results can provide a new way for designing and synthesizing cyclic peptide transport channels.
cyclic peptide dimer molecular modeling transport channel.
Jie CHENG Jingchuan ZHU Bo LIU
School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbi
国际会议
杭州
英文
468-475
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）