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Microsolvation of uracil anion radical in aqueous solution: a QM/MM study

Research Area: Uncategorized Year: 2010
Type of Publication: Article
Authors:
Journal: CHEMICAL PHYSICS LETTERS Volume: 500
Number: 1-3 Pages: 104-110
Month: November
ISSN: 0009-2614
Abstract:
Radical species of the nucleic acid bases (NABs) play a primary role in radiation damage and electron transfer processes of DNA. In the present work, a novel QM/MM model for simulating molecular systems in the liquid phase has been applied to study the microsolvation of the uracil anion radical in comparison with the parent molecule. Moreover, we have analyzed the vertical detachment energy as a function of structural intramolecular and intermolecular fluctuations in order to find molecular modes that may possibly promote the electron transfer process. (C) 2010 Elsevier B.V. All rights reserved.
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