{"id":"W932318199","doi":"10.1016/j.chroma.2015.07.027","title":"The docking of chiral analytes on proline-based chiral stationary phases: A molecular dynamics study of selectivity","year":2015,"lang":"en","type":"article","venue":"Journal of Chromatography A","topic":"Analytical Chemistry and Chromatography","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"Queen's University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Chemistry; Selectivity; Solvent; Stereocenter; Moiety; Molecular dynamics; Analyte; Hydrogen bond; Oligomer; Solvent effects; Organic chemistry; Molecule; Computational chemistry; Chromatography; Enantioselective synthesis","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005405765,0.0002685892,0.0005918266,0.0002737893,0.0001092495,0.00003633173,0.0004871968,0.0001098043,0.00002351453],"category_scores_gemma":[0.0001989877,0.0001904753,0.0006320641,0.0009800084,0.0002672109,0.0001287927,0.00003633339,0.0004325985,2.006448e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006437785,"about_ca_system_score_gemma":0.0003491504,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001314003,"about_ca_topic_score_gemma":0.00000897429,"domain_scores_codex":[0.9973672,0.00009155513,0.001032074,0.0002053854,0.001025344,0.0002784552],"domain_scores_gemma":[0.9971725,0.0003002949,0.001321408,0.0003786953,0.0006228673,0.000204208],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.009646894,0.03071966,0.779692,0.001856617,0.00983286,0.0007545869,0.003751107,0.02690619,0.1288813,0.003314709,0.001114482,0.003529616],"study_design_scores_gemma":[0.02202562,0.008345389,0.01146909,0.001504265,0.002294878,0.0003482706,0.01475013,0.0431472,0.8794863,0.01502256,0.0002825558,0.001323725],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959088,0.0003516422,0.0004777748,0.000070089,0.00003751249,0.0001082971,0.00003204017,0.00001980673,0.002994028],"genre_scores_gemma":[0.9995881,0.00000968016,0.0002555767,0.00002108509,0.00007376257,0.00000633813,0.000009378687,0.00002276308,0.0000133173],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7682229,"threshold_uncertainty_score":0.7767359,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01406477566818394,"score_gpt":0.2693020176603484,"score_spread":0.2552372419921645,"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."}}