Effects of Force Fields on the Equilibrium State of 5,7-Dihydroxy-4-MethylCoumarin Comparative Study of Molecular and Langevin Dynamic Simulations

Abstract

We have studied the influence of the two force fields Amber and MM+ in both gas and solution environments. Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations of the 5,7-dihydroxy-4-methylcoumarin were performed with the an efficient program. The geometries, interaction energies, bonds, angles, stretch-bends, electrostatic and the Van der Waals (VDW) interactions were carried out in solution and gas phases. The results show that MD and LD simulations are identical. This comparative study shows that the coumarin acquires the low-energy and has the dipolar characteristic under the MM+ field by using the both methods. This molecule reaches its high stable conformation state in solution environment. So, under MM+ field, the simulation gives best results.