{"id":"W2323710899","doi":"10.1021/jp3049907","title":"An Active Site Water Broadens Substrate Specificity in <i>S</i>-Ribosylhomocysteinase (LuxS): A Docking, MD, and QM/MM Study","year":2012,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Bacteriophages and microbial interactions","field":"Environmental Science","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"Active site; Chemistry; Quorum sensing; Stereochemistry; ONIOM; Docking (animal); Population; Substrate (aquarium); Catalysis; Photochemistry; Biochemistry; Virulence; Biology","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002407567,0.0005867701,0.0008075694,0.0001771852,0.0006085905,0.0005435914,0.001100765,0.0008010291,0.002601388],"category_scores_gemma":[0.0003110615,0.0003496645,0.0004888475,0.0002846691,0.0005202839,0.0006339221,0.0007311294,0.000788038,0.0002407709],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000657701,"about_ca_system_score_gemma":0.0005147049,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00440368,"about_ca_topic_score_gemma":0.002874264,"domain_scores_codex":[0.9999038,0.0000182579,0.000003630684,0.00001780418,0.0000236605,0.00003299946],"domain_scores_gemma":[0.9998853,0.00004861752,0.00001408722,0.000009099607,0.00001627229,0.00002655305],"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":[0.001180477,0.0007151946,0.006737291,0.0008038389,0.0002421812,0.001517068,0.0003975242,0.8427765,0.1124518,0.01197313,0.002084654,0.01912036],"study_design_scores_gemma":[0.0001460494,0.0003308532,0.001672685,0.00002022846,0.00004622659,0.00006055498,0.0001515467,0.9868193,0.008760506,0.001245416,0.0007218838,0.00002478383],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9887288,0.000647881,0.006617376,0.0003389903,0.00003644725,0.00002549843,0.000129144,0.00008755039,0.003388429],"genre_scores_gemma":[0.9957853,0.0003300465,0.003257297,0.00006657689,0.000007395909,0.00002749423,0.0001149497,0.00002685641,0.0003841437],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00440368,"threshold_uncertainty_score":0.008756101,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008307717703632582,"score_gpt":0.2482275980123366,"score_spread":0.239919880308704,"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."}}