Binding free energy calculations of galectin-3-ligand interactions.


Galectins show remarkable binding specificity towards beta-galactosides. A recently developed method for calculating binding free energies between a protein and its substrates has been used to evaluate the binding specificity of galectin-3. Five disaccharides and a tetrasaccharide were used as the substrates. The calculated binding free energies agree quite… (More)


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@article{Mandal2002BindingFE, title={Binding free energy calculations of galectin-3-ligand interactions.}, author={Tarun Kanti Mandal and Chaitali Mukhopadhyay}, journal={Protein engineering}, year={2002}, volume={15 12}, pages={979-86} }