{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003726595,0.001091843,0.0009118536,0.000329962,0.0005663405,0.0004943466,0.00130076,0.0006967783,0.00167735],"category_scores_gemma":[0.001273837,0.0005127368,0.0006557807,0.0004637606,0.0003493317,0.0005689085,0.0004045035,0.001091771,0.00038527],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001423153,"about_ca_system_score_gemma":0.0009053331,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01449524,"about_ca_topic_score_gemma":0.005961346,"domain_scores_codex":[0.9997386,0.00004207697,0.00001048748,0.0000569182,0.00008790477,0.0000639663],"domain_scores_gemma":[0.9996122,0.0001786681,0.00004551851,0.00002684483,0.00009422313,0.00004263144],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0008433565,0.0004483609,0.007653329,0.001120219,0.0002569711,0.0008078456,0.0005006077,0.5071127,0.4404472,0.01169987,0.00237871,0.0267309],"study_design_scores_gemma":[0.0000248245,0.0001517661,0.00113288,0.00001314134,0.00002795241,0.00003204066,0.00007378265,0.9139034,0.08273404,0.0005970937,0.00126751,0.00004159717],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9651105,0.001053999,0.02802542,0.0002426347,0.00005939672,0.00004413442,0.0005105881,0.00030473,0.00464869],"genre_scores_gemma":[0.9838001,0.001158456,0.01284508,0.00009324277,0.00001168012,0.0001254314,0.0007833198,0.0001006092,0.001082083],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01449524,"threshold_uncertainty_score":0.02882177,"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."}}