dorsal/arxiv
View SchemaDensity functional calculations of planar DNA base-pairs
| Authors | Maider Machado, Pablo Ordejon, Emilio Artacho, Daniel Sanchez-Portal, Jose M. Soler |
|---|---|
| Categories | |
| ArXiv ID | physics/9908022 |
| URL | https://arxiv.org/abs/physics/9908022 |
Abstract
We 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 M{\o}ller-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.
{
"annotation_id": "d50401f8-2f71-4d8a-8d94-2022f1d3654c",
"date_created": "2026-03-02T18:01:25.304000Z",
"date_modified": "2026-03-02T18:01:25.304000Z",
"file_hash": "083a1d8f4f00e9491696ebba1e8e604cff9dfe03790ed0ce74a35ea2820afa2a",
"private": false,
"record": {
"abstract": "We present a systematic Density Functional Theory (DFT) study of geometries\nand energies of the nucleic acid DNA bases (guanine, adenine, cytosine and\nthymine) and 30 different DNA base-pairs. We use a recently developed\nlinear-scaling DFT scheme, which is specially suited for systems with large\nnumbers of atoms. As a first step towards the study of large DNA systems, in\nthis work: (i) We establish the reliability of the approximations of our method\n(including pseudopotentials and basis sets) for the description of the\nhydrogen-bonded base pairs, by comparing our results with those of former\ncalculations. We show that the interaction energies at Hartree-Fock geometries\nare in very good agreement with those of second order M{\\o}ller-Plesset (MP2)\nperturbation theory (the most accurate technique that can be applied at present\nfor system of the sizes of the base-pairs). (ii) We perform DFT structural\noptimizations for the 30 different DNA base-pairs, only three of which had been\npreviously studied with DFT. Our results provide information on the effect of\ncorrelation on the structure of the other 27 base pairs, for which only\nHartree-Fock geometries were formerly available.",
"arxiv_id": "physics/9908022",
"authors": [
"Maider Machado",
"Pablo Ordejon",
"Emilio Artacho",
"Daniel Sanchez-Portal",
"Jose M. Soler"
],
"categories": [
"physics.chem-ph",
"cond-mat",
"physics.bio-ph",
"physics.comp-ph",
"q-bio.QM"
],
"title": "Density functional calculations of planar DNA base-pairs",
"url": "https://arxiv.org/abs/physics/9908022"
},
"schema_id": "dorsal/arxiv",
"source": {
"execution_id": "1621d7dc-3083-41a0-9151-99931e91ae94",
"id": "arXiv Dataset IDs",
"type": "Model",
"variant": "snapshot-2026-03-01",
"version": "0.1.0"
},
"user_id": 1000002
}