  This paper reviews Irradiation Driven Molecular Dynamics (IDMD) - a novel
computational methodology for atomistic simulations of the irradiation driven
transformations of complex molecular systems implemented in the MBN Explorer
software package. Within the IDMD framework, various quantum processes
occurring in irradiated systems are treated as random, fast and local
transformations incorporated into the classical MD framework in a stochastic
manner with the probabilities elaborated on the basis of quantum mechanics.
Major transformations of irradiated molecular systems (such as topological
changes, redistribution of atomic partial charges, alteration of interatomic
interactions) and possible paths of their further reactive transformations can
be simulated by means of MD with reactive force fields, in particular with the
reactive CHARMM (rCHARMM) force field implemented in MBN Explorer. This paper
reviews the general concept of the IDMD methodology and the rCHARMM force field
and provides several exemplary case studies illustrating the utilization of
these methods.
