ArticleChemical physics2014
A Molecular Dynamics Simulation Study of the Association of 1,1'-Binaphthyl-2,2'-diyl hydrogenphosphate Enantiomers with a Chiral Molecular Micelle.
Article in Chemical physics, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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Who cites it
7 citing papers in PubMed.
- Recognition Mechanisms of Chiral Selectors: An Overview.Methods in molecular biology (Clifton, N.J.) · 2026Review
- Inhibitory Effect of Polyphenols from the Whole Green Jackfruit Flour against α-Glucosidase, α-Amylase, Aldose Reductase and Glycation at Multiple Stages and Their Interaction: Inhibition Kinetics and Molecular Simulations.Molecules (Basel, Switzerland) · 2022Article
- Chiral Recognition of Dansyl Derivatives with an Amino Acid-Based Molecular Micelle: A Molecular Dynamics Investigation.Open journal of physical chemistry · 2021Article
- Characterization of Amino Acid Based Molecular Micelles with Molecular Modeling.Open journal of physical chemistry · 2019Article
- Comparison of Chiral Recognition of Binaphthyl Derivatives with l-Undecyl-Leucine Surfactants in the Presence of Arginine and Sodium Counterions.Journal of chromatographic science · 2019Article
- Investigation of Chiral Recognition by Molecular Micelles with Molecular Dynamics Simulations.Journal of dispersion science and technology · 2018Article
- Molecular Dynamics Simulation and NMR Investigation of the Association of the β-Blockers Atenolol and Propranolol with a Chiral Molecular Micelle.Chemical physics · 2015Article
Corrections and comments
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Authors and funding
7 authors.
Funding
Abstract
Molecular dynamics (MD) simulations were used to investigate the binding of 1,1'-binaphthyl-2,2'-diyl hydrogenphosphate (BNP) enantiomers to the molecular micelle poly-(sodium undecyl-(L,L)-leucine-valine) (poly(SULV)). Poly(SULV) is used as a chiral selector in capillary electrophoresis separations. Four poly(SULV) binding pockets were identified and either (R)-BNP or (S)-BNP were docked into each pocket. MD simulations were then used to identify the preferred BNP binding site. Within the preferred site, both enantiomers formed hydrogen bonds with poly(SULV) and penetrated into the poly(SULV) core. Comparisons of BNP enantiomer binding to the preferred poly(SULV) pocket showed that (S)-BNP formed stronger hydrogen bonds, moved deeper into the binding site, and had a lower poly(SULV) binding free energy than the (R) enantiomer. Finally, MD simulation results were in agreement with capillary electrophoresis and NMR experiments. Each technique showed (S)-BNP interacted more strongly with poly(SULV) than (R)-BNP and that the site of chiral recognition was near the poly(SULV) leucine chiral center.
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Registered trials
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