Abstract

Musa I. El-Barghouthi* and Yahya S. Al-Degs

In the present work, molecular mechanics calculations using MM and Amber force fields were conducted to study the complexation of phenol and benzoic acid with b-cyclodextrin in vacuum. Results prove that the examined computational methods gave similar results concerning structures of the inclusion complexes and binding energies exist between guest and hosts.

Molecular mechanics; MM force field; Amber force field; b-Cyclodextrin; Inclusion complexes

[ View HTML Full Text]