title: The flexibility of the nucleic acids: (III). The interaction of an aliphatic diamine, putrescine, with flexible B-DNA.
abstract: A theoretical modelling of the interaction of putrescine (H3+N-(CH2)4-(+NH3) with DNA is carried out, introducing two new features which make the simulation of this interaction considerably more realistic. Firstly, the DNA to which putrescine is bound is fully flexible and thus able to respond to the distorting influence of the ligand. Secondly, the effect of changing the ratio of DNA base pairs per bound ligand is explicitly modelled. In this way, we have been able to confirm the experimentally known preference of putrescine binding with AT base pairs in B-DNA, but we also show, through the new features introduced, that the nature of the binding site of the ligand and the resulting impact on DNA conformation is strongly modified by the ligand binding density.
authors.affiliation: Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique associé au C.N.R.S., Paris, France.
authors.forename: R
authors.initials: R
authors.lastname: Lavery
authors.forename: H
authors.initials: H
authors.lastname: Sklenar
authors.forename: B
authors.initials: B
authors.lastname: Pullman
mesh_terms: D001665:Binding Sites; D004247:DNA / Q000648:ultrastructure; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011700:Putrescine; D012399:Rotation; D013816:Thermodynamics
chemical_list: D004247:DNA; D011700:Putrescine