Multiple structural models of humic acid (HA) building blocks have been reported. In this work, the modelling is based on two structural motifs: (1) the Steelink structure, and (2) a new humic acid [TNB] building block, which incorporates more fully the results of experimental data and retro-biosynthetic analysis. Both have significant conformational freedom complicated by their stereochemistry. A molecular modelling approach for the analysis of complex molecules with significant conformational freedom is described as it relates to the newly proposed humic acid building block. A potential energy surface for various conformers of the low energy stereoisomer has been generated. Included in this discussion is the relationship of the stereochemistry to conformation and secondary structure.
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