{"id":"W3212747460","doi":"10.1073/pnas.2115113118","title":"The A39G FF domain folds on a volcano-shaped free energy surface via separate pathways","year":2021,"lang":"en","type":"article","venue":"Proceedings of the National Academy of Sciences","topic":"Lanthanide and Transition Metal Complexes","field":"Materials Science","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hospital for Sick Children; University of Toronto","funders":"Canadian Institutes of Health Research","keywords":"Energy landscape; Folding (DSP implementation); Chemical physics; Protein folding; Chemistry; Conformational isomerism; Phi value analysis; Contact order; Crystallography; Molecular dynamics; Biophysics; Native state; Molecule; Computational chemistry; Biology","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":[0.000116603,0.000228156,0.0001549908,0.0001901575,0.0002440124,0.0002832507,0.0002289872,0.0002753587,0.001249759],"category_scores_gemma":[0.0002927227,0.0001194008,0.0002214153,0.0001238306,0.0003143208,0.0002818905,0.000181905,0.0003590464,0.0001782553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002447508,"about_ca_system_score_gemma":0.0001680428,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006890036,"about_ca_topic_score_gemma":0.0006433578,"domain_scores_codex":[0.9999645,0.000003807514,0.00000175645,0.00001249689,0.000009057158,0.000008340234],"domain_scores_gemma":[0.9999323,0.00002198722,0.00001217619,0.00001093954,0.000009459328,0.00001317163],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001282307,0.00004624073,0.004960839,0.00004812175,0.00001910877,0.0003623907,0.0001915377,0.005951065,0.972806,0.006029518,0.000169756,0.009287231],"study_design_scores_gemma":[0.00003183683,0.0004521266,0.03006544,0.00001687941,0.00003342362,0.001564175,0.0003445533,0.1544422,0.8003215,0.008213846,0.004462763,0.00005127941],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9896059,0.00004142009,0.008842246,0.00003736049,0.000002503388,0.00001041552,0.0000537989,0.00007271019,0.001333799],"genre_scores_gemma":[0.9961097,0.00002548305,0.002917659,0.00001150873,7.050868e-7,0.000007520057,0.00008740795,0.00001733407,0.000822711],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001249759,"threshold_uncertainty_score":0.004180849,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03916630871320288,"score_gpt":0.272412295377425,"score_spread":0.2332459866642221,"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."}}