Dokl Biochem Biophys, 2017, 475(1):245-249

Evolution of catalytic centers of antibodies by virtual screening of broad repertoire of mutants using supercomputer

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 analysis of the antibody biocatalyst designed de novo.

Golovin AV, Smirnov IV, Stepanova AV, Zalevskiy AO, Zlobin AS, Ponomarenko NA, Belogurov AA, Knorre VD, Hurs EN, Chatziefthimiou SD, Wilmanns M, Blackburn GM, Khomutov RM, Gabibov AG

IBCH: 3149
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Данные статьи проверены модераторами 2017-07-01