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A quantum mechanical investigation into the fine specificity of the antibodies to soman, BE2, and CC1
Author(s) -
Seiders Barbara A.,
Brimfield Alan A.,
Hunter Kenneth,
Zerner Michael C.,
Purvism George D.,
Edwards W. Daniel
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560280710
Subject(s) - soman , chemistry , computational chemistry , quantum , quantum chemical , antibody , basis set , chemical physics , molecule , nanotechnology , density functional theory , materials science , organic chemistry , physics , quantum mechanics , biology , immunology , acetylcholinesterase , enzyme
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 CC1. The antibody BE2 may recognize a different region of the antigen than CC1, 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 CC1.