Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
444786 | Journal of Molecular Graphics and Modelling | 2007 | 9 Pages |
Abstract
Molecular Interaction Fields (MIFs) were used in combination with a small number of geometrical descriptors to separate nine α-CD complexes into Type 1 and Type 2, two classes, respectively, containing complexes having high log K and low log K values (stoichiometry of 1:1). Calculations were performed on the crystallographic conformations of α-CDs after their separation from the ligand and without minimization. The results show that the computational strategy adopted is able to distinguish Type 1 from Type 2 complexes and that it can be applied to all CD families.
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Authors
Giulia Caron, Giuseppe Ermondi,