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• W2053959096 abstract "The polymer of 7-amino-8-fluoro-2-quinoline carboxylic acid (abbreviated as QFn, n denotes polymerization degree, where n = 4 or 8) can form artificial helices that do not exist in nature. The crystal structures of the quadruplex of QF4 and the duplex of QF8 (abbreviated as QP_4 and DP_8, respectively) have been unveiled by some researchers recently. In this paper, QP_4 and DP_8 were built based on their crystal structures. Though the quadruplex of QF8 and the duplex of QF4 (abbreviated as QP_8 and DP_4, respectively) were not observed in experiments, they were built using molecular modeling tools. The molecular dynamics (MD) method was used to study the stabilities and assembly mechanisms of these helices at different temperatures. In MD simulations, the disassembled QP_4 was observed above 480 K. The results indicate that these oligoamide helices showed slippage of strands to some extent and that double-helical oligoamides act as a basic block in the slippage during the formation of the quadruple-helical structure. DP_4 and QP_4 showed dynamical features with helix-handedness inversion and following slippage of strands at higher temperatures. In addition, the π−π conjugations between the different chains are supposed to be responsible for the stability of the helices." @default.
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• W2053959096 date "2009-07-14" @default.
• W2053959096 modified "2023-10-16" @default.
• W2053959096 title "Molecular Dynamics Simulations on the Stability and Assembly Mechanisms of Quadruple and Double Helical Aromatic Amide Foldamers" @default.
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• W2053959096 doi "https://doi.org/10.1021/jp9033358" @default.
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