{"id":"W4396652810","doi":"10.1016/j.chemosphere.2024.142171","title":"Evaluation of surfactant-aided polycyclic aromatic hydrocarbon biodegradation by molecular docking and molecular dynamic simulation in the marine environment","year":2024,"lang":"en","type":"article","venue":"Chemosphere","topic":"Microbial bioremediation and biosurfactants","field":"Environmental Science","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Fisheries and Oceans Canada; Memorial University of Newfoundland","funders":"Natural Resources Canada; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Biodegradation; Polycyclic aromatic hydrocarbon; Environmental chemistry; Hydrocarbon; Docking (animal); Chemistry; Pulmonary surfactant; Organic chemistry","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":[0.0002227957,0.0005666153,0.0005060944,0.0002856374,0.0003910757,0.0003359103,0.0004726854,0.0004233844,0.001255752],"category_scores_gemma":[0.0004954805,0.0001674605,0.0004063855,0.0003481999,0.0001806035,0.0003486947,0.0003239735,0.0004292228,0.000154578],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005209151,"about_ca_system_score_gemma":0.0006583522,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009578714,"about_ca_topic_score_gemma":0.007622108,"domain_scores_codex":[0.9999104,0.00002038213,0.000004591408,0.00001053361,0.00003026823,0.00002380189],"domain_scores_gemma":[0.999862,0.00005746598,0.00001314327,0.000009825571,0.00003980006,0.00001778971],"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":[0.0009595556,0.0008403697,0.005045801,0.0003048291,0.0001842763,0.0003666859,0.000116818,0.8400729,0.127839,0.002373593,0.0004791367,0.02141692],"study_design_scores_gemma":[0.00004235674,0.000310936,0.0008468943,0.000004064821,0.00002481433,0.00001735105,0.00003484871,0.9675437,0.03070819,0.0001226021,0.0003297288,0.00001453981],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945772,0.0001995655,0.003388089,0.00005908035,0.0000150389,0.00001743679,0.00008705984,0.00007951844,0.001576974],"genre_scores_gemma":[0.9968315,0.0001703246,0.002496153,0.00001360796,0.000002139241,0.0000186246,0.00007660681,0.00001649677,0.0003746265],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009578714,"threshold_uncertainty_score":0.01904589,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00827282706792136,"score_gpt":0.2394867756740695,"score_spread":0.2312139486061481,"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."}}