{"id":"W3048895756","doi":"10.1021/acsomega.0c02493","title":"Density Functional Theory Investigation of As(III) S-Adenosylmethionine Methyltransferase","year":2020,"lang":"en","type":"article","venue":"ACS Omega","topic":"Arsenic contamination and mitigation","field":"Environmental Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Methyltransferase; Psychology; Chemistry; Biology; Genetics; Computational chemistry; Methylation","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":[0.0005860195,0.0009160627,0.001297897,0.0007141604,0.001077479,0.0006604629,0.001665908,0.001562292,0.004733257],"category_scores_gemma":[0.0005415794,0.0003498002,0.001029569,0.0006554161,0.0007057764,0.000653799,0.0008347016,0.001143502,0.0005320028],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001173355,"about_ca_system_score_gemma":0.001230335,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0105082,"about_ca_topic_score_gemma":0.008757574,"domain_scores_codex":[0.9997124,0.00008436447,0.000005401435,0.00002374901,0.00009888796,0.00007515055],"domain_scores_gemma":[0.9997606,0.0001120775,0.00001253131,0.00002084106,0.00006525343,0.000028739],"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":[0.0004525429,0.0003392239,0.001859031,0.001570946,0.000223258,0.001082297,0.0002626436,0.7443188,0.0217322,0.2046251,0.008785437,0.01474857],"study_design_scores_gemma":[0.00003628937,0.00006607585,0.000385333,0.00002156121,0.00001647669,0.00002784088,0.00005746735,0.9904699,0.001072774,0.006782923,0.001048601,0.00001469912],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7826538,0.007760759,0.1013097,0.004033623,0.0005123374,0.0002409568,0.001977656,0.0006145949,0.1008966],"genre_scores_gemma":[0.9725533,0.00288906,0.01689125,0.0004562979,0.00009652681,0.0004299099,0.001301748,0.00009309969,0.005288719],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0105082,"threshold_uncertainty_score":0.02089411,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01797173393790589,"score_gpt":0.2160924629394893,"score_spread":0.1981207290015834,"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."}}