{"id":"W1993882455","doi":"10.1021/jp062300u","title":"Computational Study of the Deamination Reaction of Cytosine with H<sub>2</sub>O and OH<sup>-</sup>","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":62,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Deamination; Transition state; Chemistry; Cytosine; Tetrahedral carbonyl addition compound; Reaction mechanism; Ab initio; Activation energy; Uracil; Tautomer; Ab initio quantum chemistry methods; Computational chemistry; Crystallography; Stereochemistry; Physical chemistry; Catalysis; DNA; Molecule; Organic chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001299161,0.00009987938,0.000152203,0.000007110975,0.0000480874,0.000004989003,0.000158341,0.00004662823,9.178212e-7],"category_scores_gemma":[0.00002664831,0.00005751047,0.00006191201,0.00008142194,0.0001575186,0.000006674343,0.00005242577,0.0001311634,9.202584e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001107659,"about_ca_system_score_gemma":0.00003976562,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005429324,"about_ca_topic_score_gemma":7.698364e-7,"domain_scores_codex":[0.9993125,0.00003480577,0.0002336116,0.00008701211,0.0002561483,0.00007594738],"domain_scores_gemma":[0.9991942,0.00003759641,0.000383878,0.0001572111,0.0002012895,0.00002584202],"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":[0.000223477,0.0004734776,0.0003315995,0.00004020794,0.00006308594,7.211755e-7,0.000129224,0.01218386,0.9862444,0.000004073079,0.0000750785,0.0002308096],"study_design_scores_gemma":[0.0008354912,0.0003009692,0.004968944,0.00003322474,0.0001070455,0.00008089375,0.0004014844,0.0009093735,0.9921381,0.0001316339,0.0000296866,0.00006308163],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9994232,0.00004592986,0.0001572579,0.00005965845,0.000003816827,0.00005935826,0.000005559189,0.000001472752,0.0002437639],"genre_scores_gemma":[0.9996881,0.00000616724,0.00002116492,0.000008711592,0.0002309315,0.000001012333,0.000007748677,0.000008849132,0.0000273494],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01127448,"threshold_uncertainty_score":0.2345209,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003261694729537437,"score_gpt":0.2022922471809574,"score_spread":0.19903055245142,"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."}}