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1. Quantum chemical studies employing an ab initio combination approach on the binding of the bis-benzimidazole Hoechst 33258 to the minor groove of DNA.

Author

Sapse AM, Sapse D, Jain DC, and Lown JW

Subjects
Base Sequence, Computer Graphics, Electrochemistry, Molecular Conformation, Molecular Sequence Data, Bisbenzimidazole chemistry, DNA chemistry
Abstract

Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on the sequence selective minor groove binding bis-benzimidazole Hoechst 33258. 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 sequences was studied.

Published
1995
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2. Quantum chemical studies employing an ab initio combination approach on the binding of the bis-benzimidazole Hoechst 33258 to the minor groove of DNA

Author

Duli C. Jain, Sapse D, Anne-Marie Sapse, and J. W. Lown

Subjects
Quantum chemical, Benzimidazole, Base Sequence, Molecular Sequence Data, Ab initio, Molecular Conformation, Sequence (biology), General Medicine, DNA, Crystallography, chemistry.chemical_compound, chemistry, Structural Biology, Computational chemistry, Ab initio quantum chemistry methods, Bisbenzimidazole, Computer Graphics, Electrochemistry, Molecule, Molecular Biology, Minor groove
Abstract

Ab initio calculations (Hartree-Fock) using the 3–21G and the STO-3G Gaussian basis sets were performed on the sequence selective minor groove binding bis-benzimidazole Hoechst 33258. 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 sequences was studied.

Published
1995

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