Accurate Prediction of Enzyme Thermostabilization with Rosetta using AlphaFold Ensembles
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DT<sub>M</sub> vs DG<sub>f,mut</sub> values for scoring LovD, LipA, <em>p</em>-nitrobenzyl esterase, xylanase A and tryptophan 6-halogenase variants (<em>DTM_vs_DDGf_mut.xlsx</em>). AlphaFold predicted structures in PDB and Pymol sessions formats for top scoring LovD, LovD6, LovD9, LipA WT, LipA 6B, <em>p</em>-nitrobenzyl esterase WT, xylanase A WT and tryptophan 6-halogenase WT decoys (<em>mAF-min_ensembles.zip</em>). Rosetta energies for all calculations (<em>Rosetta_scores.zip</em>).
用于对LovD、LipA、对硝基苄基酯酶（p-nitrobenzyl esterase）、木聚糖酶A（xylanase A）以及色氨酸6-卤化酶（tryptophan 6-halogenase）变体进行评分的DT<sub>M</sub>与DG<sub>f,mut</sub>数值，对应文件为DTM_vs_DDGf_mut.xlsx。针对得分最高的LovD、LovD6、LovD9、野生型LipA、LipA 6B、野生型对硝基苄基酯酶、野生型木聚糖酶A以及野生型色氨酸6-卤化酶的诱饵结构，提供阿尔法折叠（AlphaFold）预测的PDB格式与PyMol会话格式结构文件，对应压缩包为mAF-min_ensembles.zip。所有计算所用的罗塞塔（Rosetta）能量数据，对应压缩包为Rosetta_scores.zip。
