Thermodynamics of Ligand Binding

Knowledge about receptor structure and receptor-ligand interactions, for example, homology models. X-ray and/or NMR structures, thermodynamics of ligand binding, effect of point mutations and dynamic motions of receptor and ligands. 

Hoff, Carl, D., Thermodynamics of Ligand Binding and Exchange in... 

P. L. Cummins and J. E. Gready, Proteins, 15, 426 (1993). Novel Mechanism-Based Substructures of Dihydrofolate Reductase and the Thermodynamics of Ligand Binding A Comparison of Theory and Experiment for 8-Methylpterin and 6,8-Dimethylpterin. 

Isin EM, Guengerich FP (2006) Kinetics and thermodynamics of ligand binding by cytochrome P450 3A4. J Biol Chem 281 9127-9136... 

Gill, S. J. "Thermodynamics of Ligand Binding to Proteins." Pure Appl. Chem., 61,1009-1020 (1989). Freire, E. "Statistical Thermodynamic Linkage Between Conformational and Binding Equilibria." Adv. Protein Chem., 51, 255-279 (1998). 

Connelly, P. R. Acquisition and use of calorimetric data for prediction of the thermodynamics of ligand-binding and folding reactions of proteins. 

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