Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
Abstract
:1. Introduction
2. Results and Discussion
2.1. Hydrogen Bonding of Escin Molecules
2.2. Position of the Escin Molecules Relative to Water
2.3. Interfacial Orientation and Intermolecular Ordering of the Escin Molecules
2.4. Surface Undulations and Curvature
3. Molecular Models and Computational Protocol
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Tsibranska, S.; Ivanova, A.; Tcholakova, S.; Denkov, N. Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics. Molecules 2021, 26, 6856. https://doi.org/10.3390/molecules26226856
Tsibranska S, Ivanova A, Tcholakova S, Denkov N. Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics. Molecules. 2021; 26(22):6856. https://doi.org/10.3390/molecules26226856
Chicago/Turabian StyleTsibranska, Sonya, Anela Ivanova, Slavka Tcholakova, and Nikolai Denkov. 2021. "Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics" Molecules 26, no. 22: 6856. https://doi.org/10.3390/molecules26226856