Molecular dynamics simulation of acetamide solvation using interaction energy components: Application to structural and energy properties

Molecular dynamics simulation of an aqueous solution of acetamide was performed using Lennard-Jones 12-6-1 potentials to describe the solute-solvent interactions, and TIP3P to describe the water-water interactions. The Morokuma decomposition scheme and the ESIE solute atomic charges were used to reproduce the molecular parameters of the solute-water interaction potential. The results showed that the functions that use the EX-PL-DIS-ES interaction model lead to good values of the structural and energy properties (in particular, the hydration shell and the solvation energies) when they are compared with those from using AMBER-derived parameters, and with the available theoretical and experimental data.