{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002727336,0.0003521174,0.0005163538,0.0003451242,0.0008547531,0.000577818,0.000642665,0.0005944746,0.001866608],"category_scores_gemma":[0.0006260176,0.0002299601,0.0004190675,0.0002830726,0.0005880884,0.0007770183,0.0003668145,0.0008079924,0.0002001945],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00119417,"about_ca_system_score_gemma":0.001373587,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01423039,"about_ca_topic_score_gemma":0.007091038,"domain_scores_codex":[0.9999093,0.00001550382,0.000002100378,0.00001258513,0.0000244424,0.00003602142],"domain_scores_gemma":[0.9997855,0.00008978545,0.00002344473,0.00001164941,0.00004694711,0.00004267325],"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":[0.0004649488,0.0002428103,0.003637359,0.0001127447,0.00006792099,0.0004920016,0.0002006976,0.9469352,0.02845828,0.01411186,0.0009540467,0.004322182],"study_design_scores_gemma":[0.00004208677,0.00005512404,0.00039299,0.000003827206,0.000004783821,0.000008392009,0.00002545277,0.9970574,0.001775646,0.0004412601,0.0001851228,0.000007792534],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9864304,0.0001958515,0.008103788,0.0003770347,0.00002348498,0.00003498137,0.000153206,0.00007626803,0.004604905],"genre_scores_gemma":[0.992762,0.0002212568,0.005409488,0.00006928956,0.000008289438,0.00004087877,0.000244412,0.00002581656,0.001218459],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01423039,"threshold_uncertainty_score":0.02829516,"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."}}