{"id":"W4235712585","doi":"10.1002/ange.201402781","title":"Substrate‐Guided Front‐Face Reaction Revealed by Combined Structural Snapshots and Metadynamics for the Polypeptide <i>N</i>‐Acetylgalactosaminyltransferase 2","year":2014,"lang":"en","type":"article","venue":"Angewandte Chemie","topic":"Glycosylation and Glycoproteins Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"","keywords":"Metadynamics; Substrate (aquarium); Chemistry; Glycosyl; Substituent; Glycosyltransferase; Electron transfer; Substrate specificity; Stereochemistry; QM/MM; Enzyme; Computational chemistry; Molecular dynamics; Biochemistry; Biology; Photochemistry","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":[0.0003044179,0.0004252789,0.0005839451,0.0003461493,0.0005522973,0.0008614262,0.0008627031,0.0009122468,0.001704455],"category_scores_gemma":[0.0006918965,0.0004192631,0.0005175136,0.0002459794,0.0006859662,0.0006818018,0.0005373371,0.0007243966,0.0001685552],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001011249,"about_ca_system_score_gemma":0.001067612,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004284972,"about_ca_topic_score_gemma":0.003447024,"domain_scores_codex":[0.9999102,0.00002110904,0.000003180827,0.00001033537,0.00002754795,0.00002758191],"domain_scores_gemma":[0.9998264,0.00006528854,0.00001864194,0.00002706386,0.00002451065,0.00003817198],"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":[0.0005750793,0.0003732833,0.004861302,0.00009029434,0.0001275778,0.0005836567,0.0002505654,0.9363714,0.03127826,0.01705473,0.001800879,0.006632978],"study_design_scores_gemma":[0.00004238621,0.00004909353,0.0007330857,0.000003168367,0.000005997968,0.00001458848,0.00003042849,0.9957425,0.001047391,0.002131269,0.0001889929,0.0000110386],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9717013,0.0001517904,0.02053486,0.0005077422,0.00005044023,0.00004768991,0.0002979682,0.0003259166,0.006382309],"genre_scores_gemma":[0.994095,0.00006221716,0.005011938,0.00005933447,0.000007732215,0.00003572317,0.0002154381,0.00005504802,0.0004575462],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004284972,"threshold_uncertainty_score":0.008520067,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0125835229064508,"score_gpt":0.2617608877078584,"score_spread":0.2491773648014076,"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."}}