  Here we highlight recent progress in the field of computational chemistry of
nanoporous materials, focusing on methods and studies that address the
extraordinary dynamic nature of these systems: the high flexibility of their
frameworks, the large-scale structural changes upon external physical or
chemical stimulation, and the presence of defects and disorder. The wide
variety of behavior demonstrated in soft porous crystals, including the topical
class of metal-organic frameworks, opens new challenges for computational
chemistry methods at all scales.
