{"id":"W2606966028","doi":"10.1139/cjc-2016-0653","title":"Theoretical study on the hydrolytic step in the biotransformation of β-hexachlorocyclohexane degraded by haloalkane dehalogenase LinB","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Microbial bioremediation and biosurfactants","field":"Environmental Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Natural Science Foundation of China","keywords":"Chemistry; Biotransformation; Hydrolysis; Computational chemistry; Dehalogenase; Catalysis; Stereochemistry; Enzyme; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002890768,0.0005676524,0.0008450855,0.0006100214,0.001052959,0.0004912101,0.001167602,0.001055263,0.003098702],"category_scores_gemma":[0.0004955567,0.0003455062,0.001070195,0.000462087,0.000732583,0.0005842667,0.0006472557,0.0006067285,0.0002526548],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007508866,"about_ca_system_score_gemma":0.001124342,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01270469,"about_ca_topic_score_gemma":0.006269071,"domain_scores_codex":[0.9998811,0.0000272576,0.000004286339,0.00001303958,0.00003109924,0.00004315615],"domain_scores_gemma":[0.9998293,0.00007703199,0.00001851125,0.00001953295,0.00003579756,0.00001986592],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00006692264,0.00008051621,0.001616363,0.0002076846,0.00004068694,0.0004870191,0.00008464567,0.9398025,0.00598368,0.04716002,0.0004032289,0.004066594],"study_design_scores_gemma":[0.00001620472,0.00003083429,0.0005737144,0.000006896989,0.00001053755,0.00003468155,0.00003126662,0.9940124,0.0003946136,0.004551484,0.0003289644,0.000008314534],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7858339,0.0018762,0.1605176,0.001493512,0.0001558878,0.0001503405,0.0007180619,0.0001656386,0.04908875],"genre_scores_gemma":[0.9812584,0.0008504284,0.01371038,0.0001548261,0.00004378241,0.0002241737,0.0002136683,0.00005339895,0.003491056],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01270469,"threshold_uncertainty_score":0.02526152,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01057717411376853,"score_gpt":0.2130175098460499,"score_spread":0.2024403357322814,"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."}}