Simulations of Molecular Mechanisms In Radiation Damage to DNA

Roman Osman; Chung F. Wong; Karol Miaskiewicz

doi:10.1007/978-94-011-0497-5_27

Simulations of Molecular Mechanisms In Radiation Damage to DNA

Roman Osman, Chung F. Wong, Karol Miaskiewicz

Research output: Contribution to journal › Article › peer-review

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.

Original language	American English
Journal	Modelling of Biomolecular Structures and Mechanisms
DOIs	https://doi.org/10.1007/978-94-011-0497-5_27
State	Published - Jan 1 1995
Externally published	Yes

Keywords

Brownian dynamics
DNA radiation damage
H-abstraction
Molecular dynamics
indirect damage

Disciplines

Atomic, Molecular and Optical Physics
Nanotechnology

Access to Document

10.1007/978-94-011-0497-5_27License: Unspecified

Cite this

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title = "Simulations of Molecular Mechanisms In Radiation Damage to DNA",

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 = "Brownian dynamics, DNA radiation damage, H-abstraction, Molecular dynamics, indirect damage",

author = "Roman Osman and Wong, {Chung F.} and Karol Miaskiewicz",

note = "Part of the The Jerusalem Symposia on Quantum Chemistry and Biochemistry book series (JSQC, volume 27) 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.",

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AU - Osman, Roman

AU - Wong, Chung F.

AU - Miaskiewicz, Karol

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PY - 1995/1/1

Y1 - 1995/1/1

N2 - 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.

AB - 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.

KW - Brownian dynamics

KW - DNA radiation damage

KW - H-abstraction

KW - Molecular dynamics

KW - indirect damage

UR - https://link.springer.com/content/pdf/10.1007%2F978-94-011-0497-5_27.pdf

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DO - 10.1007/978-94-011-0497-5_27

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JO - Modelling of Biomolecular Structures and Mechanisms

JF - Modelling of Biomolecular Structures and Mechanisms

ER -

Simulations of Molecular Mechanisms In Radiation Damage to DNA

Abstract

Keywords

Disciplines

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