Molecular dynamics simulation approach models motion at the atomic level caused by inter-and intra-molecular forces by integrating Newton's equations of motion. It involves two basic steps: the determination of interacting forces using potential fields, and the tracing of molecular movements by solving Newton's equations of motion. The models of kerogen, methane, and water molecules are placed in a cubical simulation box as inputs to molecular simulation. Once the initial potential energy of the system is minimized, the system is subjected to temperature and pressure changes. The dynamics simulations are then conducted in isothermal and isobaric conditions. The position and velocities of the molecules present in the system are updated as a function of time. The kerogen molecules are kept stationary and the fluid molecules are allowed to move as the simulation time progresses. Once the kinetic and potential energies are equilibrated, the adsorption behavior of kerogen to water and methane molecules at system equilibrium are then investigated under different temperature and pressure conditions to determine wettability.