Paper Title:
Molecular Modeling of the Dimers from Cyclo-[(1R, 3S)-γ-Acc-D-Phe]3
  Abstract

Four kinds of dimers from cyclic peptide [-(1R, 3S)-γ-Acc-D-Phe]3 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.

  Info
Periodical
Key Engineering Materials (Volumes 353-358)
Edited by
Yu Zhou, Shan-Tung Tu and Xishan Xie
Pages
2244-2247
DOI
10.4028/www.scientific.net/KEM.353-358.2244
Citation
J. Cheng, J. C. Zhu, B. Liu, "Molecular Modeling of the Dimers from Cyclo-[(1R, 3S)-γ-Acc-D-Phe]3", Key Engineering Materials, Vols. 353-358, pp. 2244-2247, 2007
Online since
September 2007
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Price
$32.00
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