Application of Maximum Entropy Formalism in the Determination of the Affinity Spectrum in Macromolecular Complexation
Josep Lluı́s Garcés, Francesc Mas, Jaume Puy · Environmental Science & Technology · 1998
Binding of small molecules to heterogeneous ligands and/or adsorption on heterogeneous surfaces with a multiplicity of specific binding sites is of great importance in many fields, ranging from the analysis of interactions between receptors and ligands in biochemistry to environmental sciences. This paper presents the application of the Maximum Entropy (MaxEnt) formalism to the calculation of the Langmuirian affinity distribution function or affinity spectrum, describing the interactions between small molecules and a surface or a macromolecule. Discrete, continuous, and mixed affinity distribution functions are successfully reproduced using a very reduced number of simulated data of coverage versus free complexing agent concentration and without any a priori assumption on the number of kinds of sites. MaxEnt is also applied to experimental data previously reported in the literature. Finally, the advantages and drawbacks of applying MaxEnt formalism to the spectral analysis of coverage data are discussed.