| Literature DB >> 28864894 |
A V Golovin1, I V Smirnov2, A V Stepanova2, A O Zalevskiy1, A S Zlobin1, N A Ponomarenko2, A A Belogurov2, V D Knorre3, E N Hurs4, S D Chatziefthimiou5, M Wilmanns5, G M Blackburn6, R M Khomutov4, A G Gabibov1,2.
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.Entities:
Mesh：
Substances：
Year: 2017 PMID： 28864894 DOI： 10.1134/S1607672917040019
Source DB: PubMed Journal: Dokl Biochem Biophys ISSN： 1607-6729 Impact factor: 0.788