Dipeptide crystals are stable microporous organic materials which have shown potential to be applied on storage and selective separation techniques with lower environmental impact than other traditional inorganic materials. We present a Molecular Dynamics study on the flow of gas molecules, namely Ar, N 2 , O 2 , CH 4 , CO and CO 2 through porous L-Leucyl-L-Serine (LS) crystals, at 298 K and elevated pressures, when nanochannels are under saturation conditions. Some differentiation of the gases is observed in terms of gas loading and dynamics, which is ascribed to distinct properties of the molecules and their interactions with the nanochannel walls. The estimated values of the diffusion coefficients are found to range 10 À 9 m 2 ·s À 1 to 10 À 8 m 2 ·s À 1 , in good agreement with experimental data. The values for Ar and diatomic gases O 2 , N 2 and CO are comparable, while CO 2 and CH 4 show the smallest and largest values of diffusion coefficient, respectively. The results of this work give an interpretation, at the molecular level, of some known phenomena such as pore-blocking, and suggest that LS nanochannels are able to effectively separate gases from mixtures, in particular CO 2 or CH 4 from N 2 and O 2 molecules.