A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
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A QM/MM study on the origin of retro-aldolase activity of a catalytic antibodyData de publicació
2021-04-26Editor
The Royal Society of ChemistryCita bibliogràfica
DE RAFFELE, Daria; MARTÍ, Sergio; MOLINER, Vicent. A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody. Chemical Communications, 2021, 57.43: 5306-5309.Tipus de document
info:eu-repo/semantics/articleVersió
info:eu-repo/semantics/submittedVersionParaules clau / Matèries
Resum
The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... [+]
The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as their specific role played in the active site and in the flexibility of the loops. Finally, the comparison with a de novo enzyme RA95.5-8F provides a deeper understanding of catalytic differences between such different protein scaffolds. [-]
Publicat a
Chem. Commun., 2021, 57Entitat finançadora
Spanish Ministerio de Ciencia e Innovación | Generalitat Valenciana | Universitat Jaume I
Codi del projecte o subvenció
PGC2018-094852-B-C21 | AICO/2019/195 | UJI-B2020-03 | GRISOLIAP/2016052
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© The Royal Society of Chemistry 2021
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info:eu-repo/semantics/openAccess
http://rightsstatements.org/vocab/InC/1.0/
info:eu-repo/semantics/openAccess
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