{"id":"W3101386951","doi":"10.1021/acscatal.0c03165","title":"Fatty-Acid Oxygenation by Fungal Peroxygenases: From Computational Simulations to Preparative Regio- and Stereoselective Epoxidation","year":2020,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":38,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"H2020 Food; European Social Fund; CHIST-ERA; Natural Sciences and Engineering Research Council of Canada; Generalitat de Catalunya; Ministerio de Economía y Competitividad; Association Nationale de la Recherche et de la Technologie; Agence Nationale de la Recherche","keywords":"Stereoselectivity; Regioselectivity; Heme; Stereochemistry; Fatty acid; Chemistry; Enzyme; Oleic acid; Linoleic acid; Steric effects; Organic chemistry; Biochemistry; Catalysis","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004468741,0.0006735887,0.001197746,0.0004193192,0.0006458686,0.0009447145,0.001004384,0.0009150526,0.009684552],"category_scores_gemma":[0.001065159,0.0003917438,0.0007935465,0.0005781303,0.0003351395,0.0005975583,0.0006677967,0.001076897,0.00070936],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006652609,"about_ca_system_score_gemma":0.001060622,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008037642,"about_ca_topic_score_gemma":0.01027272,"domain_scores_codex":[0.9999275,0.00002220441,0.000004130974,0.00000926628,0.0000181054,0.00001866777],"domain_scores_gemma":[0.9994283,0.0004343308,0.00002373703,0.00002398714,0.00005264868,0.00003698805],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003378518,0.0003142716,0.003962094,0.0007758954,0.0001937773,0.0003102165,0.0001933144,0.9489726,0.001966066,0.01671306,0.007460572,0.01880031],"study_design_scores_gemma":[0.0001989747,0.000141561,0.001122381,0.00008319857,0.0000540838,0.00002422602,0.0000981038,0.9868259,0.0007486483,0.007208567,0.00347108,0.0000233788],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8899408,0.004634376,0.0363954,0.002682358,0.0004319761,0.0002522627,0.008901048,0.001037634,0.05572412],"genre_scores_gemma":[0.9551817,0.002687639,0.03169543,0.0003127899,0.0001315122,0.0006557848,0.003773587,0.000382148,0.005179457],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009684552,"threshold_uncertainty_score":0.0323981,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01196152982587052,"score_gpt":0.2493226112247341,"score_spread":0.2373610813988636,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}