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. 2017 Jul;475(1):245-249.
doi: 10.1134/S1607672917040019. Epub 2017 Sep 2.

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

A V Golovin  1 , I V Smirnov  2 , A V Stepanova  2 , A O Zalevskiy  1 , A S Zlobin  1 , N A Ponomarenko  2 , A A Belogurov  2 , V D Knorre  3 , E N Hurs  4 , S D Chatziefthimiou  5 , M Wilmanns  5 , G M Blackburn  6 , R M Khomutov  4 , A G Gabibov  1   2
Affiliations

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

A V Golovin et al. Dokl Biochem Biophys. 2017 Jul.

Abstract

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.

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