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Molecular Dynamics Investigations of An Indicator Displacement Assay Mechanism in Liquid Crystal Sensor

Abstract

A recently reported liquid-crystal sensor system based on the substrates competitive inclusion effects by β-cyclodextrin (β-CD) has been investigated using molecular dynamics simulations in this work. In such a system, the released indicator could induce an orientational transition of liquid-crystal from planar to homeotropic. The analyte molecule can thus be easily and efficiently reported by observing corresponding optical image changed from bright to dark. Here, the different binding affinity of the indicator (sodium dodecyl sulfate, SDS) and the analyte (methylene blue, MB) by β-CD was identified by molecular dynamics simulation and absolute binding free energy calculations. The inclusion processes calculated using adaptive biasing force algorithm can completely explain the competitive inclusion between MB and SDS by β-CD, and thus lead to significant change of liquid crystal optical properties.

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Publication details

The article was received on 10 Apr 2017, accepted on 11 Aug 2017 and first published on 11 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP02292A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Molecular Dynamics Investigations of An Indicator Displacement Assay Mechanism in Liquid Crystal Sensor

    Q. Y. Liu, F. Zuo, Z. Zhao, J. Chen and D. Xu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02292A

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