Molecular dynamics simulations can capture the interactions of atoms and molecules with the surrounding environment caused by inter-molecular and intra-molecular forces (Allen 2004) and can be used to understand and quantify the fundamental processes affecting wettability of kerogen. It gives the ability to simulate a wide range of kerogen structures and compositions under a wide range of temperatures/pressures and estimate kerogen wettability for different compositions and reservoir conditions. Experimental work complemented by molecular simulation can provide a more thorough understanding of the underlying processes affecting kerogen wettability.