Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers

Quantum mechanics/molecular mechanics (QM/MM) maturation of an immunoglobulin (Ig) powered by supercomputation delivers novel functionality to this catalytic template and facilitates artificial evolution of biocatalysts. We here employ density functional theory-based (DFT-b) tight binding and funnel...

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Detalles Bibliográficos
Autores principales: Mokrushina, Yuliana A., Golovin, Andrey V., Smirnov, Ivan V., Chatziefthimiou, Spyros D., Stepanova, Anastasia V., Bobik, Tatyana V., Zalevsky, Arthur O., Zlobin, Alexander S., Konovalov, Kirill A., Terekhov, Stanislav S., Stepanov, Alexey V., Pipiya, Sofiya O., Shamborant, Olga G., Round, Ekaterina, Belogurov, Alexey A., Bourenkov, Gleb, Makarov, Alexander A., Wilmanns, Matthias, Xie, Jia, Blackburn, G. Michael, Gabibov, Alexander G., Lerner, Richard A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: National Academy of Sciences 2020
Materias:
Biological Sciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7502716/
https://www.ncbi.nlm.nih.gov/pubmed/32859757
http://dx.doi.org/10.1073/pnas.2010317117

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