Submitted to: Aflatoxin Workshop
Publication Type: Abstract Only
Publication Acceptance Date: October 11, 2005
Publication Date: October 25, 2005
Citation: Appell, M.D., Maragos, C.M., Kendra, D.F. 2005. Computational studies on the influence of solvent on the conformational preferences and selective recognition of fumonisins [abstract]. Proceedings of the 2005 Annual Multicrop Aflatoxin/Fumonisin Elimination & Fungal Genomics Workshop. p.59. Technical Abstract: Selective recognition is an important factor in the development of materials to bind and detect mycotoxins, including fumonisins. At the molecular level, selective recognition can be modeled as the interaction of the mycotoxin with the binding material. This type of molecular recognition is highly dependent on the conformation of the mycotoxin and the binding site. In addition, solvent has an effect on conformations of the interacting species and the binding interactions. In our computational studies, we identified several stable conformations for fumonisins A1, A2, B1, B2, and B3 in explicit water and in vacuo. Calculations of the preferred conformations of fumonisins interacting with potential binding sites will provide useful information for the design of fumonisin selective binding materials.