THEORETICAL CONFORMATIONAL-ANALYSES OF ENDOTHELIN-1 IN VACUUM, AQUEOUS, AND LIPID ENVIRONMENTS

Endothelin-1 (ET-1) is a flexible molecule capable of existing in mult iple shapes (conformations) depending on the surrounding molecular sol vation. The conformational diversity of ET-1 was studied in three solv ation spheres (gas phase, aqueous, and membrane lipid) with the new ev olving biotechnology of computational biomolecular simulation. Simulat ions were performed using a combination of molecular mechanics, molecu lar dynamics, and semiempirical quantum mechanics calculations in a RI SC architecture large-scale computing environment. Marked differences between the gas phase ''folded'' conformation and the membrane lipid ' 'extended'' conformation were identified.