Molecular Mechanics Calculations of Inclusion Complexes of Phenol and Benzoic Acid With B-Cyclodextrin Using Mm and Amber Force Fields

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

Department of Chemistry, The Hashemite University P.O. Box 150459, Zarqa 13115 (Jordan)

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ABSTRACT:

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.

KEYWORDS:

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