Computational Analysis of Heavy Ion-DNA Interaction Using Molecular Dynamics Method

Akie Nagao; You Yin; Sumio Hosaka

doi:10.4028/www.scientific.net/KEM.643.193

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 643Computational Analysis of Heavy Ion-DNA...

Computational Analysis of Heavy Ion-DNA Interaction Using Molecular Dynamics Method

Abstract:

We studied DNA damages in heavy ion irradiation for its radiotherapy using molecular dynamics (MD) method. We adopted semi-empirical hybrid quantum mechanics/molecular mechanics (QM/MM) method of Amber in order to investigate the cleavage of chemical bond by heavy ion in our simulation. We found the cleavage of chemical bond, although the simulated energy of heavy ion turned out to be slightly higher than the one determined by experiment.

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Periodical:

Key Engineering Materials (Volume 643)

Pages:

193-197

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.643.193

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Online since:

May 2015

Authors:

Akie Nagao*, You Yin, Sumio Hosaka

Keywords:

AMBER, DNA Damage, Heavy Ion, Molecular Dynamics, Qm/Mm

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