Modeling the effect of ion-induced shock waves and DNA breakage with the reactive CHARMM force field

TL;DR

This paper presents a methodology using reactive CHARMM force field to model ion-induced shock waves and DNA breakage, providing insights into DNA damage mechanisms relevant for ion-beam cancer therapy.

Contribution

It introduces a detailed workflow for simulating shock wave propagation and DNA damage using rCHARMM in MBN Explorer, including parameter determination and analysis procedures.

Findings

Quantified shock wave propagation in DNA

Described dynamics of DNA strand breaks

Assessed computational costs of simulations

Abstract

Ion-induced DNA damage is an important effect underlying ion-beam cancer therapy. This paper introduces the methodology of modeling DNA damage induced by a shock wave caused by a projectile ion. Specifically, it is demonstrated how single- and double-strand breaks in a DNA molecule could be described by the reactive CHARMM (rCHARMM) force field implemented in the program MBN Explorer. The entire workflow of performing the shock wave simulations, including obtaining the crucial simulation parameters, is described in seven steps. Two exemplary analyses are provided for a case study simulation serving to (i) quantify the shock wave propagation and (ii) describe the dynamics of the formation of DNA breaks. The paper concludes by discussing the computational cost of the simulations and revealing the possible maximal computational time for different simulation setups.