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

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

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.

Details

Original languageEnglish
Pages (from-to)711-721
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number3
Publication statusPublished - 5 Mar 2011
Peer-reviewedYes

External IDs

ORCID /0000-0002-2335-0260/work/142246486

Keywords

Keywords

  • atomic charges, DNA intercalators, electrostatic energy