{"id":"W2183019853","doi":"10.1021/acs.jctc.5b00868","title":"Binding of Disordered Peptides to Kelch: Insights from Enhanced Sampling Simulations","year":2015,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University; University of Waterloo","funders":"Natural Sciences and Engineering Research Council of Canada; University of Waterloo; Compute Canada","keywords":"Metadynamics; Molecular dynamics; Biophysics; Chemistry; Binding site; Computational biology; Plasma protein binding; Biology; Biochemistry; Computational 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":[0.0005083406,0.0004994686,0.0008253739,0.0004602238,0.0006427715,0.0004525837,0.0009039553,0.0007344847,0.001325525],"category_scores_gemma":[0.001734521,0.0003143489,0.000531982,0.0003926445,0.0006778868,0.0006402587,0.0005484116,0.0006323038,0.0001201399],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000573767,"about_ca_system_score_gemma":0.0008233744,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00582548,"about_ca_topic_score_gemma":0.005779183,"domain_scores_codex":[0.9998555,0.00004676454,0.000005638065,0.00001599849,0.00003148597,0.00004467525],"domain_scores_gemma":[0.9993367,0.0004068388,0.00004445962,0.00006096053,0.00006895556,0.00008208738],"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":[0.0002283244,0.0001485275,0.004009999,0.00008451991,0.00006530844,0.000207812,0.0001088341,0.9804932,0.003797617,0.007356841,0.0006244488,0.002874546],"study_design_scores_gemma":[0.00001555759,0.00001815304,0.0003579073,0.00000324673,0.000004677998,0.000005771584,0.00001573568,0.9982382,0.0002175922,0.001036305,0.00008359089,0.000003238115],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.977382,0.0002368199,0.0176274,0.0002746861,0.00002662342,0.00002921976,0.0002413458,0.0001684322,0.004013333],"genre_scores_gemma":[0.9925219,0.000113515,0.006436536,0.000101073,0.00001583816,0.00006270259,0.0003380894,0.00007576422,0.0003344427],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00582548,"threshold_uncertainty_score":0.01158315,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03170188616717303,"score_gpt":0.2954204674937861,"score_spread":0.2637185813266131,"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."}}