{"id":"W2095146274","doi":"10.1021/jp205037a","title":"The α-Amino Group of the Threonine Substrate as The General Base During tRNA Aminoacylation: A New Version of Substrate-Assisted Catalysis Predicted by Hybrid DFT","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"RNA and protein synthesis mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":19,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"National Institute of General Medical Sciences; Natural Sciences and Engineering Research Council of Canada","keywords":"Tetrahedral carbonyl addition compound; Protonation; Chemistry; Aminoacylation; Substrate (aquarium); Stereochemistry; Density functional theory; Catalysis; Active site; Transfer RNA; Crystallography; Computational chemistry; Organic chemistry; Nucleophile","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":[0.000399144,0.0007417755,0.0009739264,0.0004313033,0.0004582111,0.001088601,0.001767211,0.001486681,0.003212704],"category_scores_gemma":[0.0004875359,0.0003076612,0.001062463,0.0004298509,0.000620046,0.0008564636,0.0005186751,0.0008289807,0.0006173695],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007562973,"about_ca_system_score_gemma":0.0008230763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00348589,"about_ca_topic_score_gemma":0.002688173,"domain_scores_codex":[0.9998409,0.00004288221,0.000006737879,0.00001771548,0.00005400148,0.0000377556],"domain_scores_gemma":[0.9997779,0.00008834289,0.00001605429,0.00003653881,0.00004641654,0.00003477775],"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":[0.0001826478,0.0001624284,0.001871695,0.0003344007,0.0001272,0.0007007536,0.0001022633,0.9212464,0.01301434,0.05088598,0.001043141,0.01032878],"study_design_scores_gemma":[0.00001887125,0.00002289221,0.0001636372,0.000006322101,0.000009254291,0.00002374387,0.00001319204,0.9955634,0.0006118245,0.003270557,0.0002906992,0.000005509209],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6078124,0.001248872,0.3341942,0.0007679215,0.0004267952,0.0003324954,0.001135428,0.000734534,0.05334739],"genre_scores_gemma":[0.962378,0.0005859546,0.03219144,0.0001777669,0.00006043441,0.0003183806,0.0005616107,0.0001330377,0.003593425],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00348589,"threshold_uncertainty_score":0.01074749,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01000875686952375,"score_gpt":0.2100602948733535,"score_spread":0.2000515380038297,"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."}}