A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1

Abstract

Quantum chemical calculations characterizing model soman compounds describe well their gross stereoelectronic properties, and may provide the beginning of an explanation for the molecular basis for the action of compounds related to soman on the antisoman antibodies BE2 and CCl. The antibody BE2 may recognize a different region of the antigen than CCl, possess a more flexible active site, and be able to deform more in order to obtain enhanced interaction with a challenge compound. This hypothesis can serve as a first guiding step in the eventual investigation of the complete sample set to determine which molecular properties correlate with interaction of the compounds with the antibodies BE2 and CCl.