Kostjukov, V.V. and Khomytova, N.M. and Hernandez Santiago, A.A. and Licona Ibarra, R. and Davies, David B. and Evstigneev, M.P. (2011) Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA. International Journal of Quantum Chemistry 111 (3), pp. 711-721. ISSN 0020-7608.
Abstract
In this work, we analyzed the influence of the charge model on the magnitudes of atomic charges and electrostatic energies for the binding of aromatic drug molecules with DNA. The dependence of the charge and energy on the level of theory (HF, DFT (B3LYP), MP2, semi-empirical methods), basis set (STO-3G, 3-21G, 6-31G, 6-31G*, 6-31G**), method of charge computation (Mulliken, Natural Population Analysis, CHelpG, Merz–Kollman), and force field charge (CHARMM27, AMBER99) has been tracked for typical aromatic drugs of different structure and charge state. Recommendations and restrictions have been formulated for the use of particular approaches in charge/electrostatic energy calculations.
Metadata
| Item Type: | Article |
|---|---|
| Keyword(s) / Subject(s): | atomic charges, electrostatic energy, DNA intercalators |
| School: | Birkbeck Faculties and Schools > Faculty of Science > School of Natural Sciences |
| Depositing User: | Administrator |
| Date Deposited: | 27 Jan 2011 10:10 |
| Last Modified: | 02 Aug 2023 16:54 |
| URI: | https://eprints.bbk.ac.uk/id/eprint/2970 |
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