The overall objective of this work is to extend receptor based drug design to include the use of modern state-of-the-art simulation of the structure, energetics, and dynamics of protein-protein and protein-ligand interactions. In particular, we propose to use these techniques to model an alpha-hemoglobin tetramer and to use information obtained from these studies for designing ligands that stabilize such oxygen carrier alpha-tetramers. The resulting ligands could ultimately be used in the treatment of Beta Thalassemia.
