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The challenge of predicting distal active site mutations in computational enzyme design
Many computational enzyme design approaches have been developed in recent years that
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …
focus on a reduced set of key enzymatic features. Initial protocols mostly focused on the …
Applications and advances of metabolite biosensors for metabolic engineering
Quantification and regulation of pathway metabolites is crucial for optimization of microbial
production bioprocesses. Genetically encoded biosensors provide the means to couple …
production bioprocesses. Genetically encoded biosensors provide the means to couple …
From directed evolution to computational enzyme engineering—a review
Nature relies on a wide range of enzymes with specific biocatalytic roles to carry out much of
the chemistry needed to sustain life. Enzymes catalyze the interconversion of a vast array of …
the chemistry needed to sustain life. Enzymes catalyze the interconversion of a vast array of …
Enantioselective enzymes by computational design and in silico screening
Computational enzyme design holds great promise for providing new biocatalysts for
synthetic chemistry. A strategy to design small mutant libraries of complementary …
synthetic chemistry. A strategy to design small mutant libraries of complementary …
Computational tools for the evaluation of laboratory-engineered biocatalysts
Biocatalysis is based on the application of natural catalysts for new purposes, for which
enzymes were not designed. Although the first examples of biocatalysis were reported more …
enzymes were not designed. Although the first examples of biocatalysis were reported more …
Computational redesign of acyl-ACP thioesterase with improved selectivity toward medium-chain-length fatty acids
Enzyme and metabolic engineering offer the potential to develop biocatalysts for converting
natural resources to a wide range of chemicals. To broaden the scope of potential products …
natural resources to a wide range of chemicals. To broaden the scope of potential products …
Going beyond the local catalytic activity space of chitinase using a simulation-based iterative saturation mutagenesis strategy
J Li, S Wang, C Liu, Y Li, Y Wei, G Fu, P Liu, H Ma… - ACS …, 2022 - ACS Publications
Many advances in modifying enzyme properties have been made based on the computation
of stable transition states and experimental directed evolution. However, there are still great …
of stable transition states and experimental directed evolution. However, there are still great …
Rational enzyme engineering through biophysical and biochemical modeling
Due to its importance in the pharmaceutical industry, ligand dynamic simulations have
experienced a great expansion. Using all-atom models and cutting-edge hardware, one can …
experienced a great expansion. Using all-atom models and cutting-edge hardware, one can …
The iterative protein redesign and optimization (IPRO) suite of programs
Proteins are an important class of biomolecules with applications spanning across
biotechnology and medicine. In many cases, native proteins must be redesigned to improve …
biotechnology and medicine. In many cases, native proteins must be redesigned to improve …
Inverting the enantiopreference of nitrilase‐catalyzed desymmetric hydrolysis of prochiral dinitriles by resha** the binding pocket with a mirror‐image strategy
S Yu, J Li, P Yao, J Feng, Y Cui, J Li… - Angewandte Chemie …, 2021 - Wiley Online Library
A mirror‐image strategy, that is, symmetry analysis of the substrate‐binding pocket, was
applied to identify two key amino acid residues W170 and V198 that possibly modulate the …
applied to identify two key amino acid residues W170 and V198 that possibly modulate the …