{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000535563,0.0001582607,0.0001652706,0.00005204037,0.000137545,0.00006383975,0.000104799,0.00009329652,0.00002445776],"category_scores_gemma":[0.0002147197,0.0001660256,0.00005598414,0.0003415226,0.00003724414,0.00003138938,0.00008272415,0.00005161412,0.00001844997],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002671382,"about_ca_system_score_gemma":0.00004072886,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002932358,"about_ca_topic_score_gemma":0.00006357415,"domain_scores_codex":[0.9988561,0.00006948897,0.0002423803,0.0005328965,0.000173601,0.0001255168],"domain_scores_gemma":[0.9992998,0.00003062978,0.0001186726,0.0001868109,0.0002367063,0.0001274073],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007710026,0.00004822241,0.0018181,0.000005349913,0.0001991326,3.841539e-7,0.001330479,0.007463645,0.983815,0.0000224067,0.004312122,0.0009081164],"study_design_scores_gemma":[0.0004620068,0.0002537579,0.005675237,0.000005781465,0.0001272611,0.000001389064,0.0004694709,0.008724358,0.9810422,0.00007698807,0.002880395,0.0002811493],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8891754,0.0003633779,0.1091338,0.000614965,0.00001797623,0.0002480614,0.000374595,0.0000179019,0.00005392812],"genre_scores_gemma":[0.9800994,0.00002645931,0.001649169,0.0008940556,0.0001113261,0.0000339395,0.01709513,0.00001867621,0.00007178406],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1074846,"threshold_uncertainty_score":0.6770325,"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."}}