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- W2599035575 abstract "The behavior and mechanism of the transport of the enantiomers of lactic acid (LA) in a cyclic peptide nanotube (CPNT) embedded in water, consisted of eight cyclic peptide unit ([Ala-d-Ala-L]5), have been studied in details using quantum calculations and steered molecular dynamic (SMD) simulations, separately. The SMD simulations were performed in three different phases, and it was observed that the transport behavior of two enantiomers in the CPNT is different from each other in each phase. The variation of the calculated pulling force of two enantiomers versus time in three phases showed that (a) if the enantiomers move near the walls of CPNT, the velocity of S-enantiomer is more than R-enantiomer and the walls of the nanotube can act as chirality discriminator, (b) if the enantiomers are limited to move in the center of CPNT the velocity of R-enantiomer is more than S-enantiomer, and (c) when the enantiomers move in the nanotube and their center of mass is free for the displacement in the x and y direc..." @default.
- W2599035575 created "2017-04-07" @default.
- W2599035575 creator A5039810933 @default.
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- W2599035575 date "2017-03-31" @default.
- W2599035575 modified "2023-09-25" @default.
- W2599035575 title "Transport Behavior of the Enantiomers of Lactic Acid through the Cyclic Peptide Nanotube: Enantiomer Discrimination" @default.
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- W2599035575 doi "https://doi.org/10.1021/acs.jpcc.7b00010" @default.
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