{"id":"W2558808665","doi":"","title":"Enantioselective Mechanism of the Whelk-O1 Chiral Stationary Phase: A Molecular Dynamics Study","year":2008,"lang":"en","type":"dissertation","venue":"QSpace (Queen's University Library)","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Natural Sciences and Engineering Research Council of Canada; Queen's University; Western Canada Research Grid","keywords":"Enantioselective synthesis; Whelk; Mechanism (biology); Molecular dynamics; Dynamics (music); Stationary phase; Chiral stationary phase; Phase (matter); Chemical physics; Chemistry; Materials science; Computational chemistry; Physics; Organic chemistry; Chromatography; Biology; Ecology; Catalysis; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001431992,0.0003058538,0.0003275409,0.0001932941,0.0004074781,0.0007424615,0.0006196077,0.0002760181,0.00382738],"category_scores_gemma":[0.0004480044,0.000215672,0.0003084886,0.0001398247,0.0005416465,0.0007727076,0.0003632748,0.0005618294,0.0006392201],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006863869,"about_ca_system_score_gemma":0.0009006358,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005756081,"about_ca_topic_score_gemma":0.002799171,"domain_scores_codex":[0.9999285,0.000006828051,0.000001533905,0.00001295727,0.00001822852,0.00003193818],"domain_scores_gemma":[0.9998918,0.00003929615,0.00002525577,0.000009386141,0.00001535687,0.0000189525],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001501704,0.0005075467,0.002290755,0.000409029,0.0001007287,0.001526261,0.0004507355,0.0929686,0.7847683,0.08733211,0.003577925,0.02456629],"study_design_scores_gemma":[0.0002458714,0.0005581502,0.002245877,0.00002458127,0.00004578981,0.0002784505,0.0002827021,0.4363876,0.5486029,0.006543559,0.00468478,0.00009967127],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9822512,0.0004901855,0.007703707,0.0003473914,0.00005809896,0.00006140471,0.0003881893,0.00008724132,0.008612525],"genre_scores_gemma":[0.9952911,0.000457981,0.001256241,0.00004689058,0.000006364781,0.00001742349,0.0001297308,0.00002302343,0.002771277],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005756081,"threshold_uncertainty_score":0.01280391,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003479317899391123,"score_gpt":0.208107868026572,"score_spread":0.2046285501271809,"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."}}