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Evolution of catalytic centers of antibodies by virtual screening of broad repertoire of mutants using supercomputer |
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| Authors: | A. V. Golovin I. V. Smirnov A. V. Stepanova A. O. Zalevskiy A. S. Zlobin N. A. Ponomarenko A. A. Belogurov V. D. Knorre E. N. Hurs S. D. Chatziefthimiou M. Wilmanns G. M. Blackburn R. M. Khomutov A. G. Gabibov |
| Affiliation: | 1.Moscow State University,Moscow,Russia;2.Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry,Russian Academy of Sciences,Moscow,Russia;3.Engelhardt Institute of Molecular Biology,Russian Academy of Sciences,Moscow,Russia;4.Hamburg Unit,European Molecular Biology Laboratory,Hamburg,Germany;5.Krebs Institute, Department of Molecular Biology and Biotechnology,University of Sheffield, Western Bank,Sheffield,UK |
| 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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