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Accurate Prediction of Enzyme Thermostabilization with Rosetta using AlphaFold Ensembles

Research datakeyboard_double_arrow_right Dataset 02 Dec 2022 English Publisher:Zenodo
Authors: Francesca Peccati; Sara Alunno-Rufini; Gonzalo Jiménez-Osés;

doi: 10.5281/zenodo.7388507 , 10.5281/zenodo.7388508 , 10.5281/zenodo.7497464

Accurate Prediction of Enzyme Thermostabilization with Rosetta using AlphaFold Ensembles

Abstract

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).

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.

Keywords

Enzymes, Thermostability, AlphaFold, Rosetta

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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