Computational Characterization of a Series of Eicosanoids

Title: Computational Characterization of a Series of Eicosanoids

Volume: 2 Issue: 4

Author(s): A. S.A. Gracon, S. J. Pernecky, M. C. Milletti, J.- A Park, Y. Yuan and H. Kim

Affiliation:

Keywords: ab initio, binding affinity, arachidonic acid, molecular volume

Abstract: 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.

Cite this article as:

Gracon S.A. A., Pernecky J. S., Milletti C. M., Park A J.-, Yuan Y. and Kim H., Computational Characterization of a Series of Eicosanoids, Letters in Drug Design & Discovery 2005; 2 (4) . https://dx.doi.org/10.2174/1570180054038431