The present work describes the solvation effect on the trans-xylomollin conformation. We have studied the trans-xylomollin conformations with the distance restraints using simulation calculations. Distance Restraint Molecular Dynamic (DR-MD) and Distance Restraint Langevin Dynamic (DR-LD) simulations of the trans-xylomollin were performed with an efficient program. The geometries, interaction energies, bonds, angles, and the Van der Waals (VDW) interactions were carried out in solution and gas phases. This comparative study shows that the trans-xylomollin acquires low total energy in solution using DR-MD method and stable conformation under the AMBER field. This molecule reaches its high stable conformation state in solution environment. The solvation effect is more important with DR-MD simulations. Our results are goods and in agreement with the used force field.
International Letters of Chemistry, Physics and Astronomy (Volume 13)
R. Mahboub "Dynamics Simulation Studies of Solvation Effect on the Trans-Xylomollin Conformation", International Letters of Chemistry, Physics and Astronomy, Vol. 13, pp. 132-146, 2013