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| - Molecular Dynamics Simulations on the Mycotoxin Fumonisin B1
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| - The solution conformational properties of the mycotoxin fumonisin B1 have been studied usingmolecular dynamics methodology. Fumonisins have been shown to inhibit sphinganine (sphingosine)N-acyltransferase (ceramide synthase) and show a wide range of toxic effects in many animals.This study of the solution properties of fumonisin B1 attempts to add to the structural modelsnecessary for the understanding of the binding and activity properties. The computational methoduses a box with periodic boundaries, filled with explicit TIP3P water molecules, the substratefumonisin B1, and selected counterions for charge neutrality. The starting structure of fumonisinB1 is added to the box by excluding water molecules. The explicit image method using 12-Å cutoffsis applied to the system and molecular dynamics are carried out on different starting conformationsat 300 K in 100-picosecond (ps) steps. Examination of the resulting equilibrated conformationssuggests 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. Keywords: Dynamics; fumonisinB1; conformation; forcefield; mycotoxins
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