{"id":"W4295578619","doi":"10.1002/qua.27014","title":"New insight into the substituent effects on the hydrolytic deamination of saturated and unsaturated cytosine","year":2022,"lang":"en","type":"article","venue":"International Journal of Quantum Chemistry","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Chemistry; Deamination; Cytosine; Substituent; Steric effects; Gibbs free energy; Hammett equation; Transition state; Reaction rate constant; Medicinal chemistry; Ab initio; Stereochemistry; Polar effect; Computational chemistry; Organic chemistry; Kinetics; Catalysis; Enzyme; Thermodynamics","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":[0.0002627326,0.0006659955,0.0003957391,0.0002422042,0.0003079468,0.0003269453,0.0004744319,0.0004658272,0.004278152],"category_scores_gemma":[0.0002846186,0.0002565826,0.0004658166,0.0002168118,0.0002960051,0.0004247696,0.0003039716,0.0004237769,0.0002994133],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003678393,"about_ca_system_score_gemma":0.0005519202,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002522945,"about_ca_topic_score_gemma":0.004207531,"domain_scores_codex":[0.9999394,0.00001123449,0.00000206633,0.00000639984,0.00001806209,0.00002280122],"domain_scores_gemma":[0.9999,0.00005656545,0.000010526,0.00001102111,0.00001370935,0.000008255091],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0006260615,0.0002219446,0.006305513,0.001494722,0.0001514977,0.001665333,0.0003334658,0.6686868,0.2481659,0.0469526,0.0007926101,0.02460351],"study_design_scores_gemma":[0.00008888651,0.0006507057,0.004486994,0.00007463418,0.00009394539,0.0002062322,0.0002414039,0.9358129,0.0438837,0.01206977,0.002346818,0.00004391988],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9661703,0.001429737,0.01908698,0.0001718794,0.00004301655,0.00003378814,0.0002837133,0.0001092924,0.01267142],"genre_scores_gemma":[0.994743,0.000684195,0.003542448,0.00003629135,0.000004488558,0.00001908067,0.0001279038,0.00002243063,0.0008201078],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004278152,"threshold_uncertainty_score":0.01431185,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004897990719654245,"score_gpt":0.2225646450638428,"score_spread":0.2176666543441886,"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."}}