{"id":"W2026961999","doi":"10.1021/ic052069j","title":"DFT Analysis of Co−Alkyl and Co−Adenosyl Vibrational Modes in B<sub>12</sub>-Cofactors","year":2006,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Porphyrin Metabolism and Disorders","field":"Biochemistry, Genetics and Molecular Biology","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"National Institute of General Medical Sciences","keywords":"Chemistry; Density functional theory; Mutase; Alkyl; Crystallography; Stereochemistry; Raman spectroscopy; Kinetic isotope effect; Molecular vibration; Computational chemistry; Molecule; Deuterium; Enzyme; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009002825,0.0002438307,0.0002690345,0.0002632072,0.0002360341,0.0001668709,0.0004694032,0.000336411,0.003255224],"category_scores_gemma":[0.0002704245,0.0001090098,0.000171738,0.0001697482,0.0002046078,0.0001187914,0.000117987,0.0002119884,0.0003116463],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003962976,"about_ca_system_score_gemma":0.0003693012,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009253327,"about_ca_topic_score_gemma":0.006383047,"domain_scores_codex":[0.9999526,0.000006700752,0.000001407713,0.000004617938,0.00002026866,0.00001447258],"domain_scores_gemma":[0.9999133,0.00004613441,0.000005988715,0.000007340494,0.00001713919,0.00001009976],"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":[0.0006381833,0.0002151258,0.008233604,0.0004009921,0.00006636867,0.000881242,0.000298866,0.7220361,0.2127934,0.02719517,0.001762384,0.02547848],"study_design_scores_gemma":[0.0000128483,0.0000364892,0.002853988,0.000005046488,0.000003927564,0.00002126043,0.000040178,0.987635,0.00832059,0.0008027259,0.0002601758,0.000007825522],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9844252,0.0001524382,0.009609791,0.0000986517,0.000008197734,0.00001199241,0.0002008842,0.00008756175,0.005405203],"genre_scores_gemma":[0.9978923,0.00004968267,0.001324068,0.000007551527,0.000001259524,0.00001130264,0.0001037171,0.00001092759,0.0005992131],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009253327,"threshold_uncertainty_score":0.01839894,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003896494645052466,"score_gpt":0.2127119688034856,"score_spread":0.2088154741584332,"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."}}