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Updated: Aug 9, 2026

Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
Published on: September 13, 2014
Predicting the free energies of complexation between cyclodextrins and guest molecules: linear versus nonlinear
C T Klein1, D Polheim, H Viernstein
1Institut für Theoretische Chemie und Molekulare Strukturbiologie, Wien.
Purpose:
In the present paper, linear and nonlinear models for complexation of alpha- beta- and gamma-cyclodextrin with guest molecules are developed, with the aim of free energy prediction and interpretation of the association process.
Methods:
Linear and nonlinear regression is used to correlate experimental free energies of complexation with calculated molecular descriptors. Molecular modeling supports the interpretation of the results.
Results:
Highly predictive models are obtained, although the structural variability of the compounds used for their deduction is large, reaching from synthetic heterocycles to steroids and prostaglandins.
Conclusions:
The scaled regression coefficients give insight to the complexation mechanisms, which appear to be different for the three types of cyclodextrins.
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