Density functional calculations of planar DNA base-pairs

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dc.creatorMachado, Maider
dc.creatorOrdejon, Pablo
dc.creatorArtacho, Emilio
dc.creatorSanchez-Portal, Daniel
dc.creatorSoler, Jose M.
dc.date1999-08-11
dc.date.accessioned2026-07-07T05:57:14Z
dc.date.available2026-07-07T05:57:14Z
dc.descriptionWe present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT scheme, which is specially suited for systems with large numbers of atoms. As a first step towards the study of large DNA systems, in this work: (i) We establish the reliability of the approximations of our method (including pseudopotentials and basis sets) for the description of the hydrogen-bonded base pairs, by comparing our results with those of former calculations. We show that the interaction energies at Hartree-Fock geometries are in very good agreement with those of second order Møller-Plesset (MP2) perturbation theory (the most accurate technique that can be applied at present for system of the sizes of the base-pairs). (ii) We perform DFT structural optimizations for the 30 different DNA base-pairs, only three of which had been previously studied with DFT. Our results provide information on the effect of correlation on the structure of the other 27 base pairs, for which only Hartree-Fock geometries were formerly available.
dc.descriptionSubmitted to J. Phys. Chem. B
dc.identifierhttps://arxiv.org/abs/physics/9908022
dc.identifierhttp://arxiv.org/abs/physics/9908022
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/87907
dc.subjectChemical Physics
dc.subjectCondensed Matter
dc.subjectBiological Physics
dc.subjectComputational Physics
dc.subjectQuantitative Methods
dc.titleDensity functional calculations of planar DNA base-pairs
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