Theoretical conformational analyses of endothelin-1 in vacuum, aqueous, and lipid environments.
Endothelin-1 (ET-1) is a flexible molecule capable of existing in multiple shapes (conformations) depending on the surrounding molecular solvation. The conformational diversity of ET-1 was studied in three solvation spheres (gas phase, aqueous, and membrane lipid) with the new evolving biotechnology of computational biomolecular simulation. Simulations were performed using a combination of molecular mechanics, molecular dynamics, and semiempirical quantum mechanics calculations in a RISC architecture large-scale computing environment. Marked differences between the gas phase "folded" conformation and the membrane lipid "extended" conformation were identified.
Weaver
D F
DF
Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
Kim
S
S
Gross
P M
PM
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D016232:Endothelins / Q000737:chemistry*; D005110:Extracellular Space / Q000737:chemistry; D008055:Lipids / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D011487:Protein Conformation; D014618:Vacuum
D016232:Endothelins; D008055:Lipids