{"id":"W6912924879","doi":"10.5281/zenodo.8055067","title":"Investigating the Aryl Hydrocarbon Receptor Agonist/Antagonist Conformational Switch using Well-Tempered Metadynamics Simulations input and output files","year":2023,"lang":"en","type":"article","venue":"Zenodo (CERN European Organization for Nuclear Research)","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Metadynamics; Molecular dynamics; Topology (electrical circuits); Coordinate system; Aryl; Microsecond","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":[0.0006527437,0.001299495,0.001083809,0.0004770901,0.0009190706,0.0006659545,0.002747225,0.001067814,0.1745065],"category_scores_gemma":[0.001618202,0.0005379564,0.0008632249,0.0007699402,0.0001730529,0.0008808274,0.0006767513,0.001503215,0.02983238],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001245404,"about_ca_system_score_gemma":0.001582468,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004309453,"about_ca_topic_score_gemma":0.005235843,"domain_scores_codex":[0.9996703,0.00003013681,0.00002708876,0.00005895708,0.0001534437,0.0000601604],"domain_scores_gemma":[0.9993058,0.0002993921,0.00004135587,0.0000680026,0.0002244483,0.00006093621],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009885868,0.0003738623,0.00472755,0.002397412,0.0002143771,0.00078912,0.0001540052,0.1317443,0.04781584,0.01874761,0.7524543,0.039593],"study_design_scores_gemma":[0.001034907,0.0003831534,0.00532535,0.0002944253,0.0001493861,0.0004066936,0.0001156222,0.5811898,0.1207994,0.01125179,0.2787786,0.0002709374],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"dataset","genre_gemma":"empirical","genre_scores_codex":[0.06435288,0.0007974489,0.08043448,0.001840665,0.0006455117,0.000547522,0.7571132,0.0357512,0.05851705],"genre_scores_gemma":[0.1425339,0.001731333,0.1114745,0.001025774,0.0001522634,0.003316962,0.6961652,0.01507686,0.02852323],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.1745065,"threshold_uncertainty_score":0.5837823,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02657420015821709,"score_gpt":0.2510158351354013,"score_spread":0.2244416349771842,"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."}}