Structural Properties of Nonionic Monorhamnolipid Aggregates in Water Studied by Classical Molecular Dynamics Simulations
| Autor: | Elango Munusamy, Steven D. Schwartz, Charles M. Luft, Jeanne E. Pemberton |
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| Rok vydání: | 2017 |
| Předmět: |
Binding energy
Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences complex mixtures Dissociation (chemistry) Article Molecular dynamics chemistry.chemical_compound 0103 physical sciences Materials Chemistry Molecule Physical and Theoretical Chemistry Potential of mean force 010304 chemical physics Molecular Structure Vesicle Lipids 0104 chemical sciences Surfaces Coatings and Films Crystallography Monomer chemistry Chemical physics lipids (amino acids peptides and proteins) Hydrophobic and Hydrophilic Interactions |
| Zdroj: | The journal of physical chemistry. B. 121(23) |
| ISSN: | 1520-5207 |
| Popis: | Molecular dynamics simulations were carried out to investigate the structure and stabilizing factors of aggregates of the nonionic form of the most common congener of monorhamnolipids, α-rhamnopyranosyl-β-hydroxydecanoyl-β-hydroxydecanoate (Rha-C10-C10), in water. Aggregates of size ranging from 5 to 810 monomers were observed in the simulation forming spherical and ellipsoidal structures, a torus-like structure, and a unilamellar vesicle. The effects of the hydrophobic chain conformation and alignment in the aggregate, role of monomer···monomer and monomer···water H-bonds, and conformations of monomers in the aggregate were studied in detail. The unilamellar vesicle is highly stable due to the presence of isolated water molecules inside the core adding to the binding energy. Dissociation of a monomer from a larger micellar aggregate is relatively easy compared to that from smaller aggregates as seen from potential of mean force calculations. This analysis also shows that monomers are held more strongly in aggregates of Rha-C10-C10 than the widely used surfactant sodium dodecyl sulfate. Comparisons between the aggregation behavior of nonionic and anionic forms of Rha-C10-C10 are presented. |
| Databáze: | OpenAIRE |
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