Calculations of interaction energies of ellipticine derivatives with DNA base pairs

0305558 - ÚOCHB 2008 GB eng J - Článek v odborném periodiku
Dračínský, Martin - Castaňo, O.
Calculations of interaction energies of ellipticine derivatives with DNA base pairs.
[Výpočet interakční energie derivátů elipticinu s páry bází DNA.]
Physical Chemistry Chemical Physics. Roč. 6, - (2004), s. 1799-1805. ISSN 1463-9076. E-ISSN 1463-9084
Klíčová slova: ellipticine * DNA base pairs
Kód oboru RIV: CC - Organická chemie
Impakt faktor: 2.076, rok: 2004

Properties of various derivatives of ellipticine and their stacking interactions with adenine-thymine and guanine-cytosine base pairs were investigated with an ab initio corralated 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 investigated. The results were compared with three empirical potentials, two of them were based on the AMBER force field and the other one was based on the Lifson-Hagler empirical potential. The global interaction energy minima geometries of three systems were searched. The performance of the empirical potentials was discussed.

Pomocí ab initio metod byly studovány vlastnosti několika derivátů elipticinu a jejich interakční energie s páry bází DNA. Výsledky byly porovnány s empirickými potenciály.
Trvalý link: http://hdl.handle.net/11104/0158805