Published December 2, 2022
| Version 1.0
Dataset
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Accurate Prediction of Enzyme Thermostabilization with Rosetta using AlphaFold Ensembles
Description
DTM vs DGf,mut values for scoring LovD, LipA, p-nitrobenzyl esterase, xylanase A and tryptophan 6-halogenase variants (DTM_vs_DDGf_mut.xlsx).
AlphaFold predicted structures in PDB and Pymol sessions formats for top scoring LovD, LovD6, LovD9, LipA WT, LipA 6B, p-nitrobenzyl esterase WT, xylanase A WT and tryptophan 6-halogenase WT decoys (mAF-min_ensembles.zip).
Rosetta energies for all calculations (Rosetta_scores.zip).
Notes
This research was supported by the Agencia Estatal Investigacion of Spain (AEI; grant RTI2018-099592-B-C22) and the Partnership for Advanced Computing in Europe (PRACE- ICEI, refer-ence icei-prace-2021-0001). F.P. thanks the Ministerio de Economía y Competitividad for a Juan de la Cierva Incorporación (IJC2020-045506-I) research contract.