{"id":"W2973396524","doi":"10.1021/acs.jpcb.9b06111","title":"Molecular Dynamics Study of the Effect of <scp>l</scp>-Alanine Chiral Dopants on Diluted Chromonic Solutions","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Molecular spectroscopy and chirality","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; McGill University","keywords":"Counterion; Chemistry; Carboxylate; Sodium; Alanine; Molecular dynamics; Molecule; Dopant; Crystallography; Chemical physics; Stereochemistry; Ion; Materials science; Organic chemistry; Computational chemistry; Doping; Amino acid","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":[0.0003192181,0.0002357621,0.0005215656,0.00001320009,0.00007572227,0.0000100861,0.0008398804,0.00008149149,0.00003976964],"category_scores_gemma":[0.0001894337,0.0001312722,0.0004027069,0.0001910948,0.0001386628,0.00003779668,0.0001770972,0.0007553393,0.000003544541],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001184421,"about_ca_system_score_gemma":0.00007413968,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001308402,"about_ca_topic_score_gemma":0.000001272969,"domain_scores_codex":[0.9983315,0.000136695,0.0004486477,0.000151103,0.0006614783,0.0002705069],"domain_scores_gemma":[0.9980315,0.0003270662,0.0007324,0.0007445841,0.00008949755,0.00007495093],"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":[0.000128966,0.0008157587,0.001579685,0.0002170812,0.0002822921,0.000006681356,0.0003830135,0.002225119,0.9942616,0.00004441992,0.0000232753,0.00003210703],"study_design_scores_gemma":[0.00155498,0.0007692961,0.001458964,0.0001594394,0.0003376345,0.00002676404,0.0002438776,0.002339727,0.9928954,0.0001435235,0.000007647408,0.00006271999],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.99453,0.00006121568,0.00001495586,0.00004073664,0.00004279122,0.0001297145,0.00002571241,0.000008733483,0.005146161],"genre_scores_gemma":[0.9995025,0.000002975351,0.000002332738,0.000008467893,0.000127282,0.000002167406,0.000003903777,0.00002224251,0.0003280884],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004972561,"threshold_uncertainty_score":0.5353124,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004541715124370436,"score_gpt":0.2388273304516604,"score_spread":0.23428561532729,"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."}}