Myosins convert ATP chemical energy into mechanical work such as muscle contractions or actin-based transports. It is important to link the structural information and the experimental data together by suitable computational models to understand this mechanochemical energy transduction. Both kinetic models and mechanochemical models (advection-reaction-diffusion equations) are used to study these motor proteins. Specifically, I construct models for myosin V first and extend the developed tools to study other myosin classes such myosin VI and myosin II. The final goal is to build structure-based coarse-grained models consistent with experimental measurements.