{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001953926,0.00005341154,0.0001371445,0.00005708118,0.00002678296,0.00002227662,0.00005059054,0.0000361564,0.00001495878],"category_scores_gemma":[0.0003397104,0.00004158371,0.00002659378,0.00008554605,0.00002814107,0.0001338598,0.00001862919,0.00005730388,0.000001829863],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001784793,"about_ca_system_score_gemma":0.00002572732,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002343543,"about_ca_topic_score_gemma":5.921741e-7,"domain_scores_codex":[0.99941,0.00006354816,0.0002639056,0.00007127476,0.0001398943,0.00005135249],"domain_scores_gemma":[0.9991777,0.0003419458,0.0001992166,0.0000357393,0.0001589387,0.00008647555],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002510866,0.00001409693,0.00002002738,0.000004881641,0.00000692161,2.328109e-7,0.001725092,0.00960631,0.9850052,0.0009552601,0.00001032464,0.002400576],"study_design_scores_gemma":[0.0003582842,0.00008093689,0.0001344661,0.00004760969,0.0000188054,0.00000269766,0.0004520309,0.0004222378,0.8078381,0.1905715,0.0000225899,0.00005069087],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8385572,0.00006789064,0.1610557,0.00002434042,0.0001758662,0.00002875557,0.000003649441,0.000005211646,0.00008134486],"genre_scores_gemma":[0.9923986,0.000001254921,0.007404501,0.00003760762,0.000145608,2.752664e-7,0.00000517329,0.000003736926,0.000003200406],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1896162,"threshold_uncertainty_score":0.1695734,"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."}}