{"id":"W2051330176","doi":"10.1021/ac702126y","title":"Molecular Dynamics Study of Chiral Recognition for the Whelk-O1 Chiral Stationary Phase","year":2008,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":58,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"U.S. Food and Drug Administration","keywords":"Chemistry; Docking (animal); Searching the conformational space for docking; Analyte; Molecular dynamics; Hydrogen bond; Computational chemistry; Steric effects; Selectivity; Chemical physics; Stereochemistry; Molecule; Organic chemistry; Physical chemistry; Binding site","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0001212796,0.0003159526,0.0004094756,0.00002506324,0.000253816,0.00002223324,0.0004292343,0.0002186627,0.001023647],"category_scores_gemma":[0.0002325351,0.0002617736,0.0004077295,0.0003086597,0.0004039175,0.00008244008,0.00008087145,0.0003825155,0.000006924744],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006731728,"about_ca_system_score_gemma":0.0001170763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001275565,"about_ca_topic_score_gemma":0.000001599939,"domain_scores_codex":[0.9979737,0.00001278536,0.0006305809,0.0004883094,0.0004898888,0.0004047069],"domain_scores_gemma":[0.9984491,0.0003577545,0.0001985072,0.0005738668,0.0002228298,0.0001978735],"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":[0.01046581,0.0807846,0.0657314,0.01207532,0.01806421,0.002242953,0.005439812,0.002973914,0.752233,0.004774732,0.01638394,0.02883032],"study_design_scores_gemma":[0.01307808,0.00047861,0.0003860494,0.0001488112,0.002206662,0.0002405459,0.006859566,0.1905161,0.7771595,0.006436494,0.0009963221,0.001493308],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9773535,0.0001057244,0.001386718,0.0001599023,0.00001798028,0.0001609133,0.0002799195,0.00007368366,0.02046173],"genre_scores_gemma":[0.9966364,0.00002099002,0.0001355273,0.00006283074,0.0001788121,0.00007339291,0.000577818,0.00003714451,0.002277117],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1875422,"threshold_uncertainty_score":0.9999834,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0267479347371679,"score_gpt":0.2856272419471881,"score_spread":0.2588793072100202,"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."}}