{"id":"W3091794142","doi":"10.1139/cjc-2020-0322","title":"A QM/MM investigation of the catalytic mechanism of acetylene hydratase: insights into engineering a more effective enzyme","year":2020,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Advanced battery technologies research","field":"Engineering","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"","keywords":"Chemistry; Acetylene; QM/MM; Catalysis; Selenium; Acetaldehyde; Cluster (spacecraft); Hydride; Ethylene; Sulfur; Catalytic cycle; Shell (structure); Computational chemistry; Organic chemistry; Ethanol; Hydrogen","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.0006381384,0.0005891821,0.0008943425,0.0001098218,0.0002845706,0.0004874427,0.00100714,0.0006416329,0.001363536],"category_scores_gemma":[0.0004731155,0.0003155852,0.0005822961,0.0001380735,0.0003708256,0.0007133665,0.0003878322,0.001072643,0.0003012283],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006159809,"about_ca_system_score_gemma":0.0007848839,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002870068,"about_ca_topic_score_gemma":0.001923807,"domain_scores_codex":[0.9998881,0.00002655612,0.000007751019,0.00001946555,0.00004012658,0.00001802367],"domain_scores_gemma":[0.9999051,0.00003256783,0.00000894807,0.00001947413,0.00002209315,0.00001190445],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002335993,0.0003290855,0.002726606,0.001259182,0.0001584753,0.0008751443,0.0002489933,0.3078872,0.6236623,0.04192794,0.0006974258,0.01999405],"study_design_scores_gemma":[0.00007731574,0.0003720348,0.001220891,0.00003189348,0.00005405255,0.0001380025,0.0001748761,0.8903326,0.09927929,0.00494358,0.003342519,0.00003297597],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7452886,0.002214264,0.2453912,0.0009690724,0.00009827305,0.0001428666,0.0003471474,0.0003711217,0.005177446],"genre_scores_gemma":[0.9175968,0.001792824,0.07915063,0.00009584888,0.00001248825,0.00007807738,0.00024028,0.00006052959,0.0009726938],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002870068,"threshold_uncertainty_score":0.005706728,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006969374207717422,"score_gpt":0.1960081085304874,"score_spread":0.18903873432277,"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."}}