Issue 8, 2004
From the journal:

Physical Chemistry Chemical Physics

Calculations of interaction energies of ellipticine derivatives with DNA base pairs†

Martin Dračínský*a  and  Obis Castañob  

* Corresponding authors

a Department of Organic chemistry, Faculty of Science, Charles University, Albertov 6, Prague, Czech Republic
E-mail: martindraca@yahoo.com
Tel: +420 221951331

b Departamento de Química Física, Universidad de Alcalá, Alcalá de Henares, (Madrid), Spain

Abstract

Properties of various derivatives of ellipticine and their stacking interactions with adenine–thymine and guanine–cytosine base pairs were investigated with an ab initio correlated method. The dependence of the interaction energy on the distance between an intercalator and a base-pair and on the twist angle between them was studied. The results were compared with three empirical potentials, two of which being based on the AMBER force field and the other one based on the Lifson–Hagler empirical potential. The global interaction energy minima geometries of three systems were searched. The performance of the empirical potentials is discussed.

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Article information

DOI
https://doi.org/10.1039/B400471J
Article type
Paper
Submitted
12 Jan 2004
Accepted
09 Feb 2004
First published
03 Mar 2004

Phys. Chem. Chem. Phys., 2004,6, 1799-1805

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Calculations of interaction energies of ellipticine derivatives with DNA base pairs

M. Dračínský and O. Castaño, Phys. Chem. Chem. Phys., 2004, 6, 1799 DOI: 10.1039/B400471J

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