A brief review on the applications of molecular dynamics (MD) simulations is conducted, and the fundamental algorithms of MD simulation for transport property computations are summarized. Three kinds of time correlation functions and their corresponding transport coefficients are calculated based on molecular dynamics simulations of Lennard-Jones and soft-sphere liquids. In particular, the influences of both the attractive forces in Lennard-Jones liquids and the softness of the cores of the interaction potentials on the characteristics of the transport property are discussed.