Ab Initio Study of the Structure and Stability of DNA Base Pairs in the Presence of Bound Waters and Metal Cations
Autore
Federico Moroni - Università degli Studi di Milano - [2001]
Documenti
Abstract
This Thesis presents the ab initio study of the effects of bound waters and ions on the structure and stability of both canonical and non-canonical base pairs. In particular the three topics under investigation are:
Interaction of Ia and IIa group cations with the cytosine-guanine base pair.
Stabilization of the non-complementary G.A base pairs and of the G.GC triplex by Zn(II) ions.
Hydration of canonical base pairs.
The Thesis is organized as follows:
Chapter 1: briefly summarize the problems arising in the study of weakly interacting systems, like hydrogen bonded base pairs, by means of ab initio methods. The Self Consistent Field for Molecular Interaction(SCF-MI) method used for all the calculations is presented.
Chapters 2-4: present in detail the discussion of the three topics previously listed.
Interaction of Ia and IIa group cations with the cytosine-guanine base pair.
Stabilization of the non-complementary G.A base pairs and of the G.GC triplex by Zn(II) ions.
Hydration of canonical base pairs.
The Thesis is organized as follows:
Chapter 1: briefly summarize the problems arising in the study of weakly interacting systems, like hydrogen bonded base pairs, by means of ab initio methods. The Self Consistent Field for Molecular Interaction(SCF-MI) method used for all the calculations is presented.
Chapters 2-4: present in detail the discussion of the three topics previously listed.
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