{"id":"W2095439250","doi":"10.1021/ja7104152","title":"Investigation of Binding of UDP-Gal<i>f</i> and UDP-[3-F]Gal<i>f</i> to UDP-galactopyranose Mutase by STD-NMR Spectroscopy, Molecular Dynamics, and CORCEMA-ST Calculations","year":2008,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":72,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan; Simon Fraser University","funders":"National Institute of General Medical Sciences","keywords":"Chemistry; Mutase; Nuclear magnetic resonance spectroscopy; Stereochemistry; Molecular dynamics; Crystallography; Enzyme; Computational chemistry; Biochemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.0002475054,0.000266277,0.0006823226,0.00003021441,0.0001308519,0.00002267742,0.0003285132,0.0001310365,0.00004655591],"category_scores_gemma":[0.0003181909,0.0002226086,0.0004271903,0.000422339,0.001206138,0.0001045709,0.0001663422,0.0004584889,4.080807e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003125596,"about_ca_system_score_gemma":0.000179955,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001023082,"about_ca_topic_score_gemma":0.000001842623,"domain_scores_codex":[0.9980482,0.00004118362,0.0007545105,0.0002741391,0.0005973999,0.0002845629],"domain_scores_gemma":[0.9977461,0.0002537469,0.001126722,0.000340868,0.0002278475,0.0003047425],"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":[0.00007203844,0.00006765601,0.009970908,0.0001279953,0.0001662125,0.000005634995,0.0006042751,0.00003065691,0.985925,0.000009339588,0.00292618,0.00009409068],"study_design_scores_gemma":[0.0005072174,0.00004711394,0.000416804,0.0001634542,0.0001776687,0.0001370287,0.0006619481,0.0006729179,0.996784,0.00007761207,0.000133543,0.0002206753],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979059,0.0002221704,0.0002421902,0.000993674,0.00002675702,0.00007217017,0.0002535392,0.0000125516,0.0002710915],"genre_scores_gemma":[0.9970112,0.0002358674,0.002265221,0.0002614532,0.00007916989,0.000003168967,0.00002071326,0.00003148169,0.000091663],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.010859,"threshold_uncertainty_score":0.9077715,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008262467203990789,"score_gpt":0.2205020818597458,"score_spread":0.2122396146557551,"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."}}