Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model

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Title:Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model
Creators:
Bouř, Petr
Král, Vladimír
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 65, 5, pp. 631-643
Uncontrolled Keywords:Solvation, <i>Ab initio</i> calculations, DNA, DFT, COSMO, Minor groove, Amides, Distamycin

Abstract

Model systems related to non-covalent minor groove DNA complexes with distamycin analogues were investigated using the Turbomole and Gaussian quantum chemical packages. The role of molecular shape, electrostatic field and conformer energies in the complex formation was discussed. The <i>ab initio</i> calculations included the COSMO solvent model. If compared to vacuum computations, polar solvent significantly destabilizes such complexes and increases conformational flexibility of distamycin. The DNA complex formation appears to be driven mainly by entropy lowering and complementarity of molecular shapes. The NH moiety of the amide group preferably points to the base pair according to the computations, in agreement with experimental data. <p>

Title:Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model
Creators:
Bouř, Petr
Král, Vladimír
Uncontrolled Keywords:Solvation, <i>Ab initio</i> calculations, DNA, DFT, COSMO, Minor groove, Amides, Distamycin
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:65
Number:5
Page Range:pp. 631-643
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20000631UNSPECIFIED
ID Code:1667
Item Type:Article
Deposited On:06 Feb 2009 17:11
Last Modified:06 Feb 2009 16:11

Citation

Bouř, Petr; Král, Vladimír (2000) Modelling of DNA Complexes with Distamycin Analogues Using an ab initio Continuum Solvent Model. Collection of Czechoslovak Chemical Communications, 65 (5). pp. 631-643. ISSN 0010-0765

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