Molecular dynamics simulations on the mycotoxin fumonisin B1.
MOMANY, F.A. and DOMBRINK – KURTZMAN, M.A.
Journal of Agricultural and Food Chemistry 49: 1056 – 1061.
2001
บทคัดย่อ
The solution conformational properties of FB1 have been studied using molecular dynamics methodology. The computational method uses a box with periodic boundaries, filled with explicit TIP3P water molecules, the substrate FB1, and selected counterions for charge neutrality. The starting structure of FB1 was added to the box by excluding water molecules. The explicit image method using 12 – Angstrom cutoffs was applied to the system and molecular dynamics were carried out on different starting conformations at 300K in 100 picosecond steps. Examination of the resulting equilibrated conformations suggests that the structure is relatively extended and that previous computational studies in vacuo showing a compact folded structure, may not be consistent with the solution structure.