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dc.contributor.authorRevilla López, Guillermo
dc.contributor.authorCasanovas Salas, Jordi
dc.contributor.authorBertran, Oscar
dc.contributor.authorTuron, Pau
dc.contributor.authorPuiggalí, Jordi
dc.contributor.authorAlemán, Carlos
dc.description.abstractDifferent 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.ca_ES
dc.description.sponsorshipThis 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”.ca_ES
dc.relation.isformatofReproducció del document publicat a
dc.relation.ispartofBiointerphases, 2013, vol. 8, núm. 1, p. 1-15ca_ES
dc.rightscc-by, (c) Revilla et al., 2013ca_ES
dc.titleModeling biominerals formed by apatites and DNAca_ES

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