Molecular dynamics study of surfactant-like peptide based nanostructures.
作者： Guilherme Colherinhas , Eudes Fileti
DOI: 10.1021/JP5082593
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摘要: Surfactant-like peptide (SLP) based nanostructures are investigated using all-atomistic molecular dynamics (MD) simulations. We report structure properties of belonging to the ANK group. In particular, mathematical models for two A3K membranes, A6K nanotube, and A9K nanorod were developed. Our MD simulation results consistent with experimental data, indicating that membranes stable in different configurations: (1) SLPs tilted relative normal membrane plane; (2) interdigitated. The former configuration is energetically more stable. cylindrical feature a certain order peptides. turn, does not exhibit any long-range ordering. Both nanotube contain large amounts water inside. Consequently, these behave similar hydrogels. This property may be important context biotechnology. Binding energy analysis—in terms Coulomb van der Waals cont...
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