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

Autor:	Alexey A. Belogurov, Spyros D. Chatziefthimiou, E. N. Hurs, R. M. Khomutov, Alexander Zlobin, Ivan V. Smirnov, Alexander G. Gabibov, G.M. Blackburn, V. D. Knorre, Matthias Wilmanns, Natalia A. Ponomarenko, A. V. Stepanova, A. O. Zalevskiy, Andrey V. Golovin
Rok vydání:	2017
Předmět:	Models Molecular 0301 basic medicine Protein Conformation Mutant Biophysics Nanotechnology Computational biology 01 natural sciences Biochemistry Antibodies Catalysis 03 medical and health sciences 0103 physical sciences medicine Virtual screening 010304 chemical physics biology Paraoxon Chemistry Computational Biology General Chemistry General Medicine equipment and supplies Supercomputer 030104 developmental biology Mutation Biocatalysis biology.protein Antibody medicine.drug
Zdroj:	Doklady Biochemistry and Biophysics. 475:245-249
ISSN:	1608-3091 1607-6729
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a0007fc8ad295f9ca388e7469951355 https://doi.org/10.1134/s1607672917040019 Zobrazit plný text záznamu Plný text ve formátu PDF