Article
Evolution of catalytic centers of antibodies by virtual screening of broad repertoire of mutants using supercomputer.
Doklady. Biochemistry and biophysics - 1 Jul 2017
Golovin A V, Smirnov I V, Stepanova A V, Zalevskiy A O, Zlobin A S, Ponomarenko N A, Belogurov A A, Knorre V D, Hurs E N, Chatziefthimiou S D, Wilmanns M, Blackburn G M, Khomutov R M, Gabibov A G
Abstract excerpt
It is proposed to perform quantum mechanical/molecular dynamics calculations of chemical reactions that are planned to be catalyzed by antibodies and then conduct a virtual screening of the library of potential antibody mutants to select an optimal biocatalyst. We tested the effectiveness of this approach by the example of hydrolysis of organophosphorus toxicant paraoxon using kinetic approaches and X-ray...
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