{"id":"W2999624916","doi":"10.1016/j.ica.2020.119441","title":"Methane activation by a single copper center in particulate methane monooxygenase: A computational study","year":2020,"lang":"en","type":"article","venue":"Inorganica Chimica Acta","topic":"Metal-Catalyzed Oxygenation Mechanisms","field":"Chemistry","cited_by":10,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"Methane monooxygenase; Chemistry; Methane; Methanol; Copper; Hydrogen atom abstraction; Anaerobic oxidation of methane; Kinetic isotope effect; Hydrogen; Photochemistry; Inorganic chemistry; Methanotroph; Organic chemistry; Deuterium; Atomic physics","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0004717265,0.0007033257,0.001562606,0.000633975,0.001204,0.001206089,0.002731624,0.00198915,0.006207702],"category_scores_gemma":[0.001326029,0.0006378985,0.0008736536,0.0009212032,0.001024354,0.001100032,0.0008922431,0.001377868,0.000337445],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001294009,"about_ca_system_score_gemma":0.00184078,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03169174,"about_ca_topic_score_gemma":0.02940483,"domain_scores_codex":[0.9998534,0.00003306058,0.000004551115,0.00002297783,0.00002944369,0.00005655558],"domain_scores_gemma":[0.9990416,0.0007079304,0.00005070922,0.00007182606,0.00007354465,0.00005428877],"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":[0.0004369326,0.0004014333,0.003698319,0.0004101617,0.0001447879,0.0005222004,0.0001373129,0.9701975,0.00163292,0.01628147,0.002013109,0.004123928],"study_design_scores_gemma":[0.000195736,0.0001141377,0.0007265992,0.00001836947,0.00005510961,0.00002785334,0.0001508842,0.9955584,0.0006511147,0.002025329,0.0004632951,0.00001321646],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794604,0.0004803673,0.003645408,0.0005635251,0.00004042609,0.00003208518,0.000693484,0.0001108383,0.01497341],"genre_scores_gemma":[0.9953654,0.0003033367,0.00250673,0.00008657653,0.00002105992,0.0000580896,0.0003717658,0.0000342042,0.001252896],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03169174,"threshold_uncertainty_score":0.06301451,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02840860217368944,"score_gpt":0.2556331264162684,"score_spread":0.227224524242579,"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."}}