The frequency of catalytic H-bond formation in PLACER output structures of active site catalyzing Roche ester hydrolysis.

<p><i>Each plot shows the average frequency of H-bond formation as a percentage (black and blue dots). The X-axis labels are the enzyme variants, sorted by activity high to low, left to right. Variants to the right of the dotted line (blue dots) showed 0 experimental activity towards the...

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Bibliographic Details
Main Author:	Spencer Gardiner (22238328) (author)
Other Authors:	Peter Dollinger (12635588) (author), Filip Kovacic (125554) (author), Jörg Pietruszka (3027846) (author), Daniel H. Ess (1323651) (author), Karl-Erich Jaeger (125594) (author), Gunnar F. Schröder (22238331) (author), Dennis Della Corte (8736135) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Biotechnology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified small energetic shifts sensitive ranking metrics reactive force fields pseudomonas aeruginosa </ post hoc </ point mutations based hydrogen bond formation density functional theory based energy scoring using design tools like activity improvements incremental activity changes deep learning models deep learning methods div >< p deep learning effects using targeting non substrate conformation substrate binding structural proximity structural prediction results highlight residue flexibility optimizing biocatalysts natural substrates mol depending likely critical initial set improved benchmarks existing approaches designing enzymes current computational case study active site
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The frequency of catalytic H-bond formation in PLACER output structures of active site catalyzing Roche ester hydrolysis.

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