{"id":"W2888069014","doi":"10.1039/c8cp03277g","title":"Predicting structural and energetic changes in Met–aromatic motifs on methionine oxidation to the sulfoxide and sulfone","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Sulfur Compounds in Biology","field":"Biochemistry, Genetics and Molecular Biology","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University; PROTEO","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Sulfoxide; Sulfone; Methionine sulfoxide; Chemistry; Methionine; Organic chemistry; Biochemistry; Amino acid","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001483478,0.000393244,0.0003155704,0.0002356812,0.0003411304,0.0003101542,0.0003812012,0.0004372932,0.001376311],"category_scores_gemma":[0.0003263493,0.0001907079,0.0003390711,0.0002284685,0.0001865412,0.0002888063,0.0002040968,0.0003930349,0.0001623472],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005256177,"about_ca_system_score_gemma":0.0002886761,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004892683,"about_ca_topic_score_gemma":0.005185217,"domain_scores_codex":[0.9999433,0.000009445694,0.000002266685,0.00001264181,0.00001501232,0.00001738416],"domain_scores_gemma":[0.9998993,0.00003722039,0.00001912914,0.000008432228,0.00001782345,0.00001815474],"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":[0.0006177762,0.000252905,0.02792101,0.0002895572,0.0001465616,0.0006432444,0.0001728687,0.8023013,0.1544951,0.003216525,0.001303296,0.00863988],"study_design_scores_gemma":[0.00003626281,0.0002385468,0.009068992,0.000006970676,0.00002910837,0.00005004845,0.0001155931,0.9743157,0.01471763,0.0009684667,0.0004358159,0.00001683592],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9986136,0.00005738531,0.0006282504,0.00001977516,0.000002087059,0.000003118895,0.00008916613,0.00003407069,0.0005525301],"genre_scores_gemma":[0.9983938,0.00006837539,0.0009600643,0.000009827167,0.000001245629,0.000005545185,0.0003785709,0.00001549554,0.000167077],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004892683,"threshold_uncertainty_score":0.009728372,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01162029753158465,"score_gpt":0.2604303099871493,"score_spread":0.2488100124555646,"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."}}