Evolution of thermodynamic and structural properties of coumarins by molecular dynamics simulation.

Molecular simulation provides an intermediate method between experiments and classical models. It has given useful predictions to understand the relation property-chemical structure. In this work, we have studied the evolution of thermodynamic and structural properties. We have used the Lennard-Jones potential model in the simulation calculation. Our aim is to determine the properties of 7-hydroxy-4-methyl coumarin and 5,7-dihydroxy-4-methyl coumarin using molecular dynamics. This method provides an advantage to confirm the structure-activity relationship for these compounds. We have calculated the thermodynamic and structural properties for both the NVT and NPT ensembles of hydroxy derivatives of 4-methyl coumarin. Our simulation model in NPT system gives precise results and approaches very well the experimental data.