The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction-namely, the metal-gas, metal-liquid, and metal-support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software.