Irradiation-driven molecular dynamics: a review

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