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Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
Abstract
We extend an approximate density functional theory (DFT) method for the description of long-range dispersive interactions which are normally neglected by construction, irrespective of the correlation function applied. An empirical formula, consisting of an R−6 term is introduced, which is appropriately damped for short distances; the corresponding C6 coefficient, which is calculated from experimental atomic polarizabilities, can be consistently added to the total energy expression of the method. We apply this approximate DFT plus dispersion energy method to describe the hydrogen bonding and stacking interactions of nucleic acid base pairs. Comparison to MP2/6-31G*(0.25) results shows that the method is capable of reproducing hydrogen bonding as well as the vertical and twist dependence of the interaction energy very accurately.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Structure of Polydopamine: A Never-Ending Story?
Liebscher, J., Mrówczyński, R., Scheidt, H. A., Filip, C., Hădade, N. D., Turcu, R., Bende, A., & Beck, S. (2013) · Langmuir · doi:10.1021/la4020288 · Cited by 1,058
Metadata
- Authors
- Elstner, M., Hobza, P., Frauenheim, T., Suhai, S., & Kaxiras, E.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-03-22
- Volume
- 114
- Issue
- 12
- Pages
- 5149-5155
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1967411343
- Cited by
- 1,023
- References
- 1
- FWCI
- 15.79
- Type
- journal article
- Language
- en
- Open access
- closed
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- Elstner, M., Hobza, P., Frauenheim, T., Suhai, S., & Kaxiras, E. (2001). Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment. The Journal of Chemical Physics. https://doi.org/10.1063/1.1329889
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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