期刊
ACS CATALYSIS
卷 5, 期 4, 页码 2469-2480出版社
AMER CHEMICAL SOC
DOI: 10.1021/acscatal.5b00010
关键词
artificial metalloenzymes; biocatalysis; molecular modeling; multiscale approaches; protein-ligand dockings
资金
- Spanish Ministerio de Economia y Competitividad [CTQ2014-54071-P]
- Spanish MINECO
The development of artificial enzymes aims at expanding the scope of biocatalysis. Over recent years, artificial metalloenzymes based on the insertion of homogeneous catalysts in biomolecules have received an increasing amount of attention. Rational or pseudorational design of these composites is a challenging task because of the complexity of the identification of efficient complementarities among the cofactor, the substrate, and the biological partner. Molecular modeling represents an interesting alternative to help in this task. However, little attention has been paid to this field so far. In this manuscript, we aim at reviewing our efforts in developing strategies efficient to computationally drive the design of artificial metalloenzymes. From protein ligand dockings to multiscale approaches, we intend to demonstrate that modeling could be useful at the different steps of the design. This Perspective ultimately aims at providing computational chemists with illustration of the applications of their tools for artificial metalloenzymes and convincing enzyme designers of the capabilities, qualitative and quantitative, of computational methodologies.
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