{"id":"W2059489442","doi":"10.1021/jp020079p","title":"Density Functional Study of the Proline-Catalyzed Direct Aldol Reaction","year":2002,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":184,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Aldol reaction; Enamine; Chemistry; Acetaldehyde; Aldolase A; Acetone; Catalysis; Proline; Reaction mechanism; Aldol condensation; Density functional theory; Organocatalysis; Organic chemistry; Enantioselective synthesis; Computational chemistry; Enzyme; Amino acid; Biochemistry; Ethanol","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":[0.0006729214,0.0006938163,0.001047404,0.0006600859,0.001018797,0.0006683987,0.001353895,0.001236307,0.004089788],"category_scores_gemma":[0.0006821888,0.0003509111,0.0007345075,0.0004279012,0.0008201903,0.0007170789,0.0006041926,0.0007151329,0.0003688666],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001201437,"about_ca_system_score_gemma":0.001136194,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00810683,"about_ca_topic_score_gemma":0.004035329,"domain_scores_codex":[0.9997348,0.00007866172,0.000004675906,0.00001736442,0.00007849163,0.00008599081],"domain_scores_gemma":[0.9997337,0.0001088811,0.00001635501,0.00002360495,0.00007671191,0.00004069409],"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":[0.0004731356,0.0002902216,0.001417345,0.0006033249,0.000150196,0.001511302,0.0003300594,0.6340448,0.02541212,0.319607,0.004934443,0.01122602],"study_design_scores_gemma":[0.00003696662,0.00004502402,0.0003371479,0.00000692096,0.000008167306,0.00002961798,0.00002328598,0.9924363,0.0009156799,0.005797226,0.0003498314,0.0000137872],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8871362,0.002498896,0.059635,0.001525001,0.0001626187,0.0001170602,0.0004429911,0.0003098921,0.04817237],"genre_scores_gemma":[0.986482,0.0007657047,0.007200965,0.0001755899,0.00004968343,0.0001605141,0.0003788827,0.00004277771,0.00474394],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00810683,"threshold_uncertainty_score":0.0161193,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009560839415736043,"score_gpt":0.2194750611058222,"score_spread":0.2099142216900862,"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."}}