In sickle-cell disease, mutated hemoglobin molecules aggregate inside and distort the red blood cells, clogging the small blood vessels. Treatment options are limited. Our goal is to use computer simulations of the hemoglobin molecules involved to better understand this process and to suggest treatment strategies. In particular, models will be constructed to understand the nucleation process leading to aggregation, in which a critical number of molecules first must come together. The following areas will be studied, in order:

• the structure and stability of the nucleating clusters
• the pathways by which they are formed
• the effect of different oxygen concentrations on the nucleation process
• the necessary properties of possible inhibitors.