Molecular Dynamics Simulation for Diffusion of Ribavirin in Water

Using molecular dynamics simulation (MDS) technology, the study simulates the diffusion of Ribavirin in water solution under different concentrations, and the diffusion coefficients have been calculated from the slopes of mean square displacement (MSD)-t curves. Both the normal diffusion time and the diffusion coefficient increased with increasing concentration of Ribavirin. It was found that the strong interactions were formed between the O1(Ribavirin)and H(H2O) pairs, and the higher the concentration of Ribavirin was, the stronger the interactions would be. Only the system of 10 Ribavirin /556 H2O appeared hydrogen bonds between O2(Ribavirin) and H (H2O) pairs, and O3(Ribavirin)-H (H2O) of all systems appeared the Coulomb and Van der Waals interaction. The interaction of O(H2O) and O(H2O) pairs were mainly caused by the short range repulsion.