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The Binding of Prototype Lexitropsins to the Minor Groove of DNA: Quantum Chemical Studies
- Source :
- Journal of Biomolecular Structure and Dynamics. 9:299-313
- Publication Year :
- 1991
- Publisher :
- Informa UK Limited, 1991.
-
Abstract
- Ab initio calculations (Hartree-Fock) using the 6-31 G basis set have been performed on two prototype lexitropsins or information-reading molecules. The latter are DNA minor groove binding agents related to the A.T recognizing netropsin in which each of the two N-methylpyrrole moieties is replaced in turn by 1-methylimidazole and which thereby confers the property of recognizing G.C sites.Ab initio treatment was possible by examining composities of separate non-conjugated segments of the molecules. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecules were derived. The ab initio derived parameters of the geometry optimized conformations of these lexitropsins were used to interpret their interaction with different sequences within the minor groove of B-DNA.
- Subjects :
- Base Sequence
Molecular Structure
Hydrogen bond
Chemistry
Lexitropsin
Molecular Sequence Data
Ab initio
Hydrogen Bonding
Netropsin
DNA
General Medicine
DNA Minor Groove Binding
Turn (biochemistry)
Crystallography
chemistry.chemical_compound
Oligodeoxyribonucleotides
Structural Biology
Ab initio quantum chemistry methods
Computational chemistry
Nucleic Acid Conformation
Quantum Theory
Molecule
Molecular Biology
Subjects
Details
- ISSN :
- 15380254 and 07391102
- Volume :
- 9
- Database :
- OpenAIRE
- Journal :
- Journal of Biomolecular Structure and Dynamics
- Accession number :
- edsair.doi.dedup.....51ee3aee8bb6b2c355cae076edeb99ac