2024-03-19T01:10:52Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1036182022-12-15T10:57:37Zcom_10261_98com_10261_3col_10261_351
DIGITAL.CSIC
author
San-Miguel, M. A.
author
Oviedo, Jaime
author
Heredia-Guerrero, José A.
author
Heredia, Antonio
author
Benítez, José J.
2014-10-21T09:10:46Z
2014-10-21T09:10:46Z
2014
Journal of Molecular Modeling 20 (2014)
http://hdl.handle.net/10261/103618
10.1007/s00894-014-2329-y
Biomimetics of materials is based on adopting and reproducing a model in nature with a well-defined functionality optimized through evolution. An example is barrier polymers that protect living tissues from the environment. The protecting layer of fruits, leaves, and non-lignified stems is the plant cuticle. The cuticle is a complex system in which the cutin is the main component. Cutin is a biopolyester made of polyhydroxylated carboxylic acids of 16 and 18 carbon atoms. The biosynthesis of cutin in plants is not well understood yet, but a direct chemical route involving the self-assembly of either molecules or molecular aggregates has been proposed. In this work, we present a combined study using experimental and simulation techniques on self-assembled layers of monomers selectively functionalized with hydroxyl groups. Our results demonstrate that the number and position of the hydroxyl groups are critical for the interaction between single molecules and the further rearrangement. Also, the presence of lateral hydroxyl groups reinforces lateral interactions and favors the bi-dimensional growth (2D), while terminal hydroxyl groups facilitate the formation of a second layer caused by head-tail interactions. The balance of 2D/3D growth is fundamental for the plant to create a protecting layer both large enough in 2D and thick enough in 3D. © 2014 Springer-Verlag.
eng
openAccess
MD simulations.
Biopolyesters
AFM
Cutin
Biomimetic polymers of plant cutin: An approach from molecular modeling
artículo
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