Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor
文献信息
Qingyu Liu, Fang Zuo, Zhigang Zhao, Junxian Chen, Dingguo Xu
A recently reported liquid-crystal sensor system based on the substrate competitive inclusion effects of 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-crystals from planar to homeotropic. The analyte molecule can thus be easily and efficiently detected by observing the corresponding optical image changing from bright to dark. Here, the different binding affinity of β-CD for the indicator (sodium dodecyl sulfate, SDS) and the analyte (methylene blue, MB) was identified using molecular dynamics simulations and absolute binding free energy calculations. The inclusion processes calculated using the adaptive biasing force algorithm can completely explain the competitive inclusion between MB and SDS by β-CD, and thus lead to a significant change in the liquid crystal optical properties.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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