Viral outbreaks remain a serious threat to human and
animal populations
and motivate the continued development of antiviral drugs and vaccines,
which in turn benefits from a detailed understanding of both viral
structure and dynamics. While great strides have been made in characterizing
these systems experimentally, molecular simulations have proven to
be an essential, complementary approach. In this work, we review the
contributions of molecular simulations to the understanding of viral
structure, functional dynamics, and processes related to the viral
life cycle. Approaches ranging from coarse-grained to all-atom representations
are discussed, including current efforts at modeling complete viral
systems. Overall, this review demonstrates that computational virology
plays an essential role in understanding these systems.