{"id":"W4224242728","doi":"10.1038/s41929-022-00771-w","title":"Ground-state destabilization by electrostatic repulsion is not a driving force in orotidine-5′-monophosphate decarboxylase catalysis","year":2022,"lang":"en","type":"article","venue":"Nature Catalysis","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":35,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"","keywords":"Active site; Chemistry; Transition state analog; Substrate (aquarium); Enzyme catalysis; Protonation; Carboxylate; Catalysis; Transition state; Stereochemistry; Leaving group; Catalytic cycle; Hydrogen bond; Reaction coordinate; Photochemistry; Computational chemistry; Organic chemistry; Molecule","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":[0.0004084216,0.0002593505,0.0005042444,0.0001113821,0.0006497756,0.0008774712,0.0004728571,0.0005493339,0.002850393],"category_scores_gemma":[0.000740867,0.0003384929,0.000231667,0.00009449117,0.0004795456,0.0007373305,0.0004492043,0.0007982909,0.0004739767],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004387379,"about_ca_system_score_gemma":0.0003067138,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004450014,"about_ca_topic_score_gemma":0.0007521069,"domain_scores_codex":[0.9998121,0.00001986191,0.00001085369,0.00004475446,0.00005604469,0.00005648635],"domain_scores_gemma":[0.999804,0.00006666897,0.00002526704,0.0000296183,0.00002656974,0.00004795894],"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":[0.000795915,0.000161384,0.004267987,0.0001827953,0.00009056179,0.0009947174,0.0001810822,0.002327381,0.963712,0.01104746,0.0008126183,0.01542612],"study_design_scores_gemma":[0.0001299314,0.001057803,0.01137228,0.00001957299,0.00007159951,0.001723742,0.0003644221,0.03003505,0.9413269,0.009780849,0.004037191,0.00008058854],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9943652,0.0002348011,0.002696128,0.0002147894,0.00005926451,0.000007921583,0.00003444709,0.00007472078,0.00231272],"genre_scores_gemma":[0.9993086,0.00005093858,0.0001986335,0.00002674577,0.000005463591,0.000001862325,0.00003969769,0.0000127379,0.0003551978],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002850393,"threshold_uncertainty_score":0.009535491,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002993263603069718,"score_gpt":0.2171529331455496,"score_spread":0.2141596695424799,"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."}}