Computational Characterization of a Series of Eicosanoids
A. S.A. Gracon,
S. J. Pernecky,
M. C. Milletti,
J.- A Park,
Ab initio molecular orbital calculations are employed to elucidate structural and electronic characteristics of a series of eicosanoids, which have been used to examine the specificity of a 14,15-DHET ELISA. The results of the calculations show that activity is correlated to two combined factors: molecular volume and energy of the HOMO.
Keywords: ab initio, binding affinity, arachidonic acid, molecular volume
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