2024-03-29T16:01:00Zhttps://repositori.uji.es/oai/requestoai:repositori.uji.es:10234/1548292024-03-13T12:18:43Zcom_10234_7013com_10234_9col_10234_8638
Repositori UJI
author
Świderek, Katarzyna
author
Tuñón, Iñaki
author
Moliner, Vicent
author
Bertrán, Juan
2016-03-22T11:41:09Z
2016-03-22T11:41:09Z
2015-09-15
ŚWIDEREK, Katarzyna, et al. Computational strategies for the design of new enzymatic functions. Archives of biochemistry and biophysics, 2015, vol. 582, p. 68-79.
0003-9861
http://hdl.handle.net/10234/154829
http://dx.doi.org/10.1016/j.abb.2015.03.013
In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, are used to illustrate different success achieved during the last years. Finally, a section is devoted to the particular case of designed metalloenzymes. As a general conclusion, the interplay between new and more sophisticated engineering protocols and computational methods, based on molecular dynamics simulations with Quantum Mechanics/Molecular Mechanics potentials and fully flexible models, seems to constitute the bed rock for present and future successful design strategies.
eng
Copyright © 2015 Elsevier Inc. All rights reserved.
Protein design
De novo design
QM/MM
Molecular dynamics
Kemp elimination
Diels–Alder
Retro-Aldolase
Computational strategies for the design of new enzymatic functions
info:eu-repo/semantics/article
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