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

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

doi:10.1134/S1607672917040019

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

Authors: Golovin A.V.¹, Smirnov I.V.², Stepanova A.V.², Zalevskiy A.O.¹, Zlobin A.S.¹, Ponomarenko N.A.², Belogurov A.A.², Knorre V.D.², Hurs E.N.³, Chatziefthimiou S.D.⁴, Wilmanns M.⁴, Blackburn G.M.⁵, Khomutov R.M.³, Gabibov A.G.¹^,2
Affiliations:
1. Moscow State University
2. Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry
3. Engelhardt Institute of Molecular Biology
4. Hamburg Unit
5. Krebs Institute, Department of Molecular Biology and Biotechnology
Issue: Vol 475, No 1 (2017)
Pages: 245-249
Section: Biochemistry, Biophysics, and Molecular Biology
URL: https://journal-vniispk.ru/1607-6729/article/view/211935
DOI: https://doi.org/10.1134/S1607672917040019
ID: 211935

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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.