{"id":"W1982187402","doi":"10.1016/j.cplett.2011.03.067","title":"A computational study of glutathione and its fragments: N-acetylcisteinylglycine and γ-glutamylmethylamide","year":2011,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Sulfur Compounds in Biology","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Tripeptide; Molecular mechanics; Molecule; Computational chemistry; Chemistry; Molecular dynamics; Statistical physics; Physics; Organic chemistry; Biochemistry; Amino acid","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006223344,0.0001334104,0.0001735729,0.000017321,0.0000283084,0.000004568242,0.0001055906,0.00006396844,0.000003891276],"category_scores_gemma":[0.00003181451,0.0001309576,0.00002767868,0.00005643369,0.0001499951,0.000004412687,0.0001818981,0.00008232503,0.00000122041],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000006527789,"about_ca_system_score_gemma":0.000008151074,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006729113,"about_ca_topic_score_gemma":3.322162e-7,"domain_scores_codex":[0.9992465,0.00003833072,0.0001802364,0.0003093151,0.00008819396,0.000137377],"domain_scores_gemma":[0.9996443,0.00002714647,0.00007872489,0.0001494796,0.00004598359,0.00005431024],"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":[0.0000996298,0.0002307777,0.002591664,0.00001776175,0.00008877149,0.000002573639,0.0004065203,0.00002061244,0.9956688,0.0001086649,0.00008018652,0.0006840744],"study_design_scores_gemma":[0.002645027,0.0006873641,0.006487268,0.00001558849,0.00005678399,0.00002699014,0.0002654444,0.0002382075,0.9878899,0.001233005,0.00012162,0.0003327645],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998492,0.0001872524,0.0009341832,0.00006909198,0.0000388544,0.0001528993,0.000007482735,0.000008157225,0.000110104],"genre_scores_gemma":[0.9977109,0.00001237053,0.001648903,0.0004670067,0.00009286265,0.00001300413,0.00003396852,0.00001465974,0.000006333841],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007778826,"threshold_uncertainty_score":0.5340297,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02129272210838473,"score_gpt":0.2457490092765206,"score_spread":0.2244562871681359,"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."}}