LAUSR

Computationally designed ionic liquid based molecularly imprinted@ graphene oxide composite: Characterization and validation

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0 Published in 2021 at "Journal of Molecular Liquids"

DOI: 10.1016/j.molliq.2021.116925

Abstract: Abstract 4-Hydroxy benzoic acid (4HA), a metabolite of Paraben is an emerging contaminant (EC) commonly used as preservative in cosmetics, pharmaceuticals, personal cares products and food industries. Removing metabolite of ECs can be one of… read more here.

Keywords: characterization; computationally designed; ionic liquid; graphene oxide ... See more keywords

Repertoire of Computationally Designed Peroxygenases for Enantiodivergent C–H Oxyfunctionalization Reactions

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2 Published in 2023 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.2c11118

Abstract: The generation of enantiodivergent biocatalysts for C–H oxyfunctionalizations is ever more important in modern synthetic chemistry. Here, we have applied the FuncLib algorithm based on phylogenetic and Rosetta calculations to design a diverse repertoire of… read more here.

Keywords: computationally designed; peroxygenases enantiodivergent; enantiodivergent oxyfunctionalization; oxyfunctionalization reactions ... See more keywords

Optimization of Enzyme Mechanism along the Evolutionary Trajectory of a Computationally Designed (Retro-)Aldolase.

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0 Published in 2017 at "Journal of the American Chemical Society"

DOI: 10.1021/jacs.7b05796

Abstract: De novo biocatalysts have been successfully generated by computational design and subsequent experimental optimization. Here, we examined the evolutionary history of the computationally designed (retro-)aldolase RA95. The modest activity of the starting enzyme was previously… read more here.

Keywords: mechanism; designed retro; retro aldolase; computationally designed ... See more keywords

Computationally designed protein activation

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0 Published in 2019 at "National Science Review"

DOI: 10.1093/nsr/nwz063

Abstract: Time-resolved tools for activating proteins of interest in living systems can allow monitoring of the dynamics of biological processes such as signal transduction. Various approaches have been developed to engineer both constitutive and inducible protein… read more here.

Keywords: protein; computationally designed; protein activation; active site ... See more keywords

Computational design of mechanically coupled axle-rotor protein assemblies

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1 Published in 2022 at "Science"

DOI: 10.1126/science.abm1183

Abstract: Natural molecular machines contain protein components that undergo motion relative to each other. Designing such mechanically constrained nanoscale protein architectures with internal degrees of freedom is an outstanding challenge for computational protein design. Here we… read more here.

Keywords: rotor; rotor protein; computationally designed; axle rotor ... See more keywords