{"id":"W2142775793","doi":"10.1002/anie.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 International Edition","topic":"Glycosylation and Glycoproteins Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":92,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"","keywords":"Metadynamics; Substrate (aquarium); Glycosyl; Chemistry; Glycosyltransferase; Substrate specificity; Electron transfer; Enzyme; Stereochemistry; Molecular dynamics; Computational chemistry; 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":[0.0002735842,0.0004068813,0.0005293987,0.0002995415,0.0004788928,0.0008531209,0.0007525628,0.000847487,0.001372766],"category_scores_gemma":[0.0007044617,0.0004120158,0.0004947461,0.0002324578,0.0006671615,0.0007327062,0.0005167518,0.0006653857,0.0001564816],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008593025,"about_ca_system_score_gemma":0.0009719673,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004145147,"about_ca_topic_score_gemma":0.003357043,"domain_scores_codex":[0.9999211,0.0000189236,0.000002941435,0.000009809665,0.00002280046,0.00002438745],"domain_scores_gemma":[0.9998504,0.00005688646,0.00001712032,0.00002108912,0.00002036919,0.00003407069],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006322691,0.0003111676,0.005529318,0.0001044478,0.0001323291,0.0006206452,0.0002916107,0.931901,0.03231086,0.01879166,0.001827905,0.00754672],"study_design_scores_gemma":[0.00004425478,0.00004918697,0.0008673728,0.000003833555,0.000007282133,0.00001705894,0.00003669312,0.9948084,0.001111551,0.002825539,0.000216772,0.00001207328],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.970328,0.0001827629,0.02243624,0.0004781561,0.00004882737,0.00004407778,0.0002844575,0.0002928882,0.005904566],"genre_scores_gemma":[0.9933363,0.00008252412,0.005711054,0.00006245523,0.000007805158,0.0000351927,0.0002336878,0.0000569225,0.0004740711],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004145147,"threshold_uncertainty_score":0.008242011,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01126876938110567,"score_gpt":0.2701183074281535,"score_spread":0.2588495380470479,"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."}}