Enriching productive mutational paths accelerates enzyme evolution

Enriching productive mutational paths accelerates enzyme evolution

Quantum mechanical calculations of the Kemp elimination catalyzed by HG3.R5: cluster model transition structures (full QM) in MOL2 format), and enzyme-substrate complex and transition structures (hybrid QM/MM) in PDB format.

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Hauptverfasser: Patsch, David, Schwander, Thomas, Voss, Moritz, Schaub, Daniela, Hüppi, Sean, Eichenberger, Michael, Stockinger, Peter, Schelbert, Lisa, Giger, Sandro, Peccati, Francesca, Jiménez-Osés, Gonzalo, Mutný, Mojmír, Krause, Andreas, Bornscheuer, Uwe T., Hilvert, Donald, Buller, Rebecca M.
Format: Dataset
Sprache:eng
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Zusammenfassung:Quantum mechanical calculations of the Kemp elimination catalyzed by HG3.R5: cluster model transition structures (full QM) in MOL2 format), and enzyme-substrate complex and transition structures (hybrid QM/MM) in PDB format.
DOI:10.5281/zenodo.12756878