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Calculation of the electrostatic charges and energies for intercalation of aromatic drug molecules with DNA

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.

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Official URL: http://dx.doi.org/10.1002/qua.22451

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.

Item Type: Article
Keyword(s) / Subject(s): atomic charges, electrostatic energy, DNA intercalators
School or Research Centre: Birkbeck Schools and Research Centres > School of Science > Biological Sciences
Depositing User: Administrator
Date Deposited: 27 Jan 2011 10:10
Last Modified: 17 Apr 2013 12:20
URI: http://eprints.bbk.ac.uk/id/eprint/2970

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