Effect of swift-ion irradiation on DNA molecules: A molecular dynamics study using the REAX force field
D Bottlander and C Mucksch and HM Urbassek, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 365, 622-625 (2015).
Modern REAX potentials allow to use molecular dynamics simulation to study bond breaking and reformation in biomolecules. We use this technique to simulate the effects of a swift-ion track on a B-DNA fragment in water. We monitor the number of single- and double-strand breaks as a function of the deposited energy. In addition we compare the results of direct DNA heating with the effect of hydrolysis which we model by heating only the water environment. (C) 2015 Elsevier B.V. All rights reserved.
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