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• W2088396458 abstract "We characterize the molecular dynamics of a previously described computational de novo designed enzyme optimized to perform a multistep retrol-aldol reaction when engineered into a TIM barrel protein scaffold. The molecular dynamics simulations show that the protein dynamics under physiological conditions of temperature and aqueous environment distorts the designed geometric factors of the substrate-enzyme reaction intermediates, such that catalysis is limited by the primary retrol-aldol step of proton abstraction from the covalently bound substrate and its interactions with a histidine-aspartate dyad. These results emphasize that computational enzyme designs will benefit from considerations of dynamical fluctuations when optimizing active site geometries." @default.
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• W2088396458 date "2009-09-11" @default.
• W2088396458 modified "2023-10-17" @default.
• W2088396458 title "The Influence of Protein Dynamics on the Success of Computational Enzyme Design" @default.
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• W2088396458 doi "https://doi.org/10.1021/ja905396s" @default.
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