{"id":"W2058954886","doi":"10.1016/s0166-1280(99)00469-8","title":"An exploratory density functional study on N- and C- protected trans-α,β-didehydroalanine","year":2000,"lang":"en","type":"article","venue":"Journal of Molecular Structure THEOCHEM","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"National Cancer Institute","keywords":"Conformational isomerism; Dehydroalanine; Residue (chemistry); Chemistry; Stereochemistry; Glycine; Density functional theory; Molecule; Computational chemistry; Amino acid; Organic chemistry; Biochemistry","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":[0.0001945197,0.0001823227,0.0002518197,0.00005416003,0.00006063621,0.0000286192,0.0001510794,0.0001198733,0.0001963635],"category_scores_gemma":[0.00004109116,0.0001379166,0.0001331106,0.00009824926,0.0000533155,0.000007550411,0.00001463943,0.0002015158,8.326758e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001101096,"about_ca_system_score_gemma":0.0000318634,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001669335,"about_ca_topic_score_gemma":0.000005400445,"domain_scores_codex":[0.9989158,0.0001489478,0.0002722594,0.0002465821,0.0002764908,0.000139937],"domain_scores_gemma":[0.999353,0.000009335243,0.0001247602,0.00025985,0.0001104415,0.000142608],"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":[0.0004687679,0.0001925528,0.001032024,0.000004274068,0.0002052888,0.00003897337,0.0001013935,0.0001668781,0.9924544,0.000007095736,0.00004953024,0.005278821],"study_design_scores_gemma":[0.0008873616,0.0009850981,0.008397077,0.00001283298,0.000129422,0.0001198685,0.0001743014,0.00002071915,0.988245,0.0004310117,0.0004175692,0.0001797849],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9988882,0.0002033894,0.0005833323,0.0001015814,0.00002426174,0.000112786,0.000007490841,0.000005492176,0.00007346041],"genre_scores_gemma":[0.9992587,0.00002267489,0.000264091,0.0001837793,0.0002138138,0.000002118316,0.00001435146,0.00001931395,0.00002115912],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007365053,"threshold_uncertainty_score":0.5624076,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005216467914694233,"score_gpt":0.2136770146501192,"score_spread":0.2084605467354249,"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."}}