Theoretical Studies Using anAb Initioand Molecular Modelling Combination Method on the Binding of Sequence Recognition Altered Bis-Benzimidazoles to the Minor Groove of DNA
| Autor: | Duli C. Jain, Anne-Marie Sapse, J. W. Lown |
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| Rok vydání: | 1997 |
| Předmět: |
Models
Molecular Binding Sites Ab initio Sequence (biology) DNA General Medicine Structure-Activity Relationship chemistry.chemical_compound Crystallography chemistry Structural Biology Ab initio quantum chemistry methods Computational chemistry Bisbenzimidazole Solvents Molecule Computer Simulation Combination method Mathematical Computing Molecular Biology Minor groove |
| Zdroj: | Journal of Biomolecular Structure and Dynamics. 14:475-484 |
| ISSN: | 1538-0254 0739-1102 |
| DOI: | 10.1080/07391102.1997.10508146 |
| Popis: | Ab initio calculations (Hartree-Fock) using the 3–21G and the STO-3G Gaussian basis sets were performed on synthetic analogues of the minor groove binding bis-benzimidazole Hoechst 33258 designed to exhibit altered sequence recognition. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecule were derived. The binding of the optimized conformations of the drug to both alternating and non-alternating (AT)n and (GC)n sequences were studied. |
| Databáze: | OpenAIRE |
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