{"id":"W3096557819","doi":"10.1021/acs.jpcb.0c07554","title":"Nonlinear Dependence on Na<sup>+</sup> Ions for the Binding Dynamics of Cucurbit[6]uril with the <i>trans</i>-1-Methyl-4-(4-hydroxystyryl)pyridinium Cation","year":2020,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Victoria","funders":"Natural Sciences and Engineering Research Council of Canada; Institute for Basic Science; Government of Canada","keywords":"Pyridinium; Photoisomerization; Chemistry; Dissociation (chemistry); Ion; Medicinal chemistry; Stereochemistry; Crystallography; Isomerization; Physical chemistry; Biochemistry; Organic chemistry","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":[0.0001635185,0.0002359333,0.000199546,0.00006806196,0.0001913946,0.0002764192,0.0004297661,0.0002316997,0.002633404],"category_scores_gemma":[0.0006231748,0.0001774287,0.0001688281,0.0001467637,0.0003511164,0.0003879829,0.0001672512,0.0007356205,0.0005814243],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007207831,"about_ca_system_score_gemma":0.0002301832,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003366342,"about_ca_topic_score_gemma":0.004359993,"domain_scores_codex":[0.9998895,0.00001259678,0.000006539183,0.00002443839,0.00003789004,0.00002900435],"domain_scores_gemma":[0.999603,0.000156351,0.00009583858,0.00003089062,0.00007836818,0.00003564649],"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":[0.0002957545,0.00002378262,0.0003528215,0.0001067099,0.000007949613,0.00005574217,0.0001631145,0.0006930064,0.9960573,0.0002249896,0.0001372661,0.001881616],"study_design_scores_gemma":[0.000006677998,0.0000554513,0.002050661,0.000005649008,0.000005281241,0.00003621105,0.00005386972,0.00903248,0.9881409,0.00003597623,0.0005624761,0.000014228],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9934061,0.0004046084,0.0034089,0.0001671979,0.00002387286,0.00001964477,0.000314791,0.0001763438,0.00207852],"genre_scores_gemma":[0.9964959,0.0002318522,0.001854533,0.0000426425,0.000003064833,0.00002608263,0.0001933944,0.00004301828,0.001109484],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003366342,"threshold_uncertainty_score":0.008809566,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01445266398862512,"score_gpt":0.2402203496818667,"score_spread":0.2257676856932415,"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."}}