Please use this identifier to cite or link to this item:
|Title:||Chiral separation of racemic phenylglycines in thermolysin crystal: A molecular simulation study|
|Source:||Hu, Z., Jiang, J. (2009-12-03). Chiral separation of racemic phenylglycines in thermolysin crystal: A molecular simulation study. Journal of Physical Chemistry B 113 (48) : 15851-15857. ScholarBank@NUS Repository. https://doi.org/10.1021/jp9055889|
|Abstract:||A microscopic understanding of chiral separation mechanisms in liquid chromatography is significant in the pharmaceutical industry to facilitate the rational design of novel stationary phases and the optimization of separation processes. A molecular simulation study is reported to investigate the chiral separation of racemic D/L-phenylglycines. Thermolysin crystal and water act as the chiral stationary phase and the mobile phase, respectively. D-Phenylglycine is observed to transport more slowly than L-phenylglycine, in accord with experimentally observed elution order. A slower flowing rate of the mobile phase enhances separation efficacy. From the energetic and structural analysis, it is found that D-phenylglycine interacts more strongly with thermolysin than L-phenylglycine; consequently, it stays more proximally to thermolysin for a longer time. The chiral discrimination of D/L-phenylglycines is attributed to the collective contribution from the chiral centers of thermolysin residues. This study suggests that, as a bionanoporous material, thermolysin has enantioselectivity capability and demonstrates the feasibility of molecular simulations in mimicking enantioseparation processes and probing underlying mechanisms. © 2009 American Chemical Society.|
|Source Title:||Journal of Physical Chemistry B|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Dec 14, 2017
WEB OF SCIENCETM
checked on Nov 19, 2017
checked on Dec 10, 2017
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.