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Título:
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Modeling biominerals formed by apatites and DNA
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Autor/a:
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Revilla López, Guillermo; Casanovas Salas, Jordi; Bertran, Oscar; Turon, Pau; Puiggalí, Jordi; Alemán, Carlos
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Notas:
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Different aspects of biominerals formed by apatite and DNA have been investigated using computer modeling
tools. Firstly, the structure and stability of biominerals in which DNA molecules are embedded into hydroxyapatite
and fluoroapatite nanopores have been examined by combining different molecular mechanics methods. After this,
the early processes in the nucleation of hydroxyapatite at a DNA template have been investigated using molecular
dynamics simulations. Results indicate that duplexes of DNA adopting a B double helix can be encapsulated inside
nanopores of hydroxyapatite without undergoing significant distortions in the inter-strand hydrogen bonds and the
intra-strand stacking. This ability of hydroxyapatite is practically independent of the DNA sequence, which has been
attributed to the stabilizing role of the interactions between the calcium atoms of the mineral and the phosphate
groups of the biomolecule. In contrast, the fluorine atoms of fluoroapatite induce pronounced structural distortions
in the double helix when embedded in a pore of the same dimensions, resulting in the loss of its most relevant
characteristics. On the other hand, molecular dynamics simulations have allowed us to observe the formation of
calcium phosphate clusters at the surface of the B-DNA template. Electrostatic interactions between the phosphate
groups of DNA and Ca2+ have been found to essential for the formation of stable ion complexes, which were the
starting point of calcium phosphate clusters by incorporating PO3 4 from the solution.
This work is integrated within a wider research project supported by B. Braun Surgical S.A., UPC, Institut de Ciencies Fotòniques (ICFO), and the Institut Català de la Salut (ICS) through the H. A. Germans Trias i Pujol and H. U. Vall d’Hebron, MICINN-FEDER funds (MAT2012-34498), and by the Generalitat de Catalunya (2009SGR925 and XRQTC). Authors are indebted to the Centre de Supercomputació de Catalunya (CESCA) for computational facilities. Support for the research of C. A. was received through the “ICREA Academia”. |
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Materia(s):
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-Biominerals
-DNA
-Encapsulation |
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Derechos:
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cc-by, (c) Revilla et al., 2013
http://creativecommons.org/licenses/by/3.0/es/
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Tipo de documento:
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article
publishedVersion |
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Editor:
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Springer
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Compartir:
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