{"id":"W2024506703","doi":"10.1002/poc.1687","title":"Model for the analysis of enzymatic proton‐transfer reactions with an application to soybean lipoxygenase‐1 and six mutants","year":2010,"lang":"en","type":"article","venue":"Journal of Physical Organic Chemistry","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Chemistry; Kinetic isotope effect; Deuterium; Proton; Reaction rate constant; Kinetic energy; Quantum tunnelling; Enzyme catalysis; Reaction rate; Thermodynamics; Computational chemistry; Kinetics; Enzyme; Atomic physics; Catalysis; Biochemistry; Quantum mechanics","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":[0.0005996756,0.0008261156,0.0008873918,0.0006579878,0.000452054,0.0006356461,0.001249183,0.000865828,0.002066237],"category_scores_gemma":[0.0009961738,0.000365613,0.001516047,0.0004180558,0.0005113924,0.0004125047,0.0005445827,0.0007947293,0.0006667745],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001180392,"about_ca_system_score_gemma":0.001163405,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00556052,"about_ca_topic_score_gemma":0.00203179,"domain_scores_codex":[0.9998375,0.00003975299,0.00000791505,0.00003778033,0.0000506319,0.00002636355],"domain_scores_gemma":[0.9997541,0.0001280398,0.00003318367,0.00002114082,0.00004726892,0.00001629093],"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":[0.00006765151,0.00004882463,0.00038332,0.0000637897,0.00004844139,0.0001362802,0.00005631715,0.9470809,0.01963078,0.02769432,0.0002821938,0.00450719],"study_design_scores_gemma":[0.00000449855,0.00001024787,0.00006225766,0.000001603587,0.000005146343,0.000009007837,0.000002918468,0.9960282,0.0006823261,0.002840667,0.0003490184,0.000004203263],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.06975571,0.000266793,0.9247245,0.0002327667,0.00003053308,0.00008819717,0.0003105244,0.0004543729,0.00413656],"genre_scores_gemma":[0.8369932,0.0006603711,0.1482167,0.000080583,0.00004296924,0.0008574315,0.0007445801,0.0002660428,0.01213824],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00556052,"threshold_uncertainty_score":0.0110563,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00889958026921776,"score_gpt":0.251987004547202,"score_spread":0.2430874242779843,"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."}}