Article
Simulations of Molecular Mechanisms In Radiation Damage to DNA
Modelling of Biomolecular Structures and Mechanisms
(1995)
Abstract
The article reviews recent attempts to integrate the description of the molecular events in radiation damage to DNA. The stages of indirect damage include diffusion of reactive radicals produced by energy deposition, their collision and interaction with DNA, and induction of conformational changes in the damaged DNA. The collision events, studied with Brownian dynamics simulations, depend on the electrostatic field and the accessibility of various sites in DNA. Quantum chemical calculations of H-abstraction from sugar illustrate that this process depends on the nature of the abstracted hydrogen. Molecules dynamics simulation of damaged DNA provide the molecular details of changes in its dynamic and conformational properties. The integration of these methodologies will become the basis for a unified approach to simulations of radiation damage to DNA.
Keywords
- DNA radiation damage,
- indirect damage,
- Brownian dynamics,
- H-abstraction,
- Molecular dynamics
Disciplines
Publication Date
January 1, 1995
DOI
10.1007/978-94-011-0497-5_27
Citation Information
Roman Osman, Chung F. Wong and Karol Miaskiewicz. "Simulations of Molecular Mechanisms In Radiation Damage to DNA" Modelling of Biomolecular Structures and Mechanisms (1995) p. 349 - 363 Available at: http://works.bepress.com/chung-wong/60/