Performance of various density functionals for the hydrogen bonds in DNA base pairs
| Autor: | Marcel Swart, Tushar van der Wijst, F. Matthias Bickelhaupt, Célia Fonseca Guerra |
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| Přispěvatelé: | Theoretical Chemistry |
| Rok vydání: | 2006 |
| Předmět: |
Quantitative Biology::Biomolecules
Chemistry Base pair Hydrogen bond Ab initio Shell (structure) General Physics and Astronomy Molecular models of DNA chemistry.chemical_compound Computational chemistry Chemical physics Physics::Atomic and Molecular Clusters Physics::Atomic Physics Physics::Chemical Physics Physical and Theoretical Chemistry DNA |
| Zdroj: | Chemical Physics Letters, 426(4-6), 415-421. Elsevier van der Wijst, T, Fonseca Guerra, C, Swart, M & Bickelhaupt, F M 2006, ' Performance of various density functionals for the hydrogen bonds in DNA base pairs ', Chemical Physics Letters, vol. 426, no. 4-6, pp. 415-421 . https://doi.org/10.1016/j.cplett.2006.06.057 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2006.06.057 |
| Popis: | We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been compared to the best ab initio results available in the literature (MP2). For a comparison with the crystallographic experiments, the first crystal-environment shell was taken into account in our DNA model systems. BP86 and PW91 excellently recover both the ab initio and experimental values. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances. © 2006 Elsevier B.V. All rights reserved. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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