Computational strategies for the design of new enzymatic functions.

ABSTRACT: 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.

SUBMITTER: Swiderek K 

PROVIDER: S-EPMC4554825 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature