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A set of 100 geometries for the tripeptide GAG undergoes a series of substitutions (GAG, GAA, AAA, VAA, VAV, see Data Set 2, Fig. 2) and its central alanine's Calpha charges (Q 00, given by the program AIMAll) are plotted as the change between each substitution. For example, the green series gives the difference in charges (obtained through ab initio calculation) between the tripeptides AAA and VAA in Data Set 2. [Color figure can be viewed at wileyonlinelibrary.com]
