{"id":"W2069404240","doi":"10.1007/s10534-005-3712-z","title":"Molecular Dynamics Simulations of the Periplasmic Ferric-hydroxamate Binding Protein FhuD","year":2005,"lang":"en","type":"article","venue":"BioMetals","topic":"Hemoglobinopathies and Related Disorders","field":"Medicine","cited_by":34,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"Canadian Institutes of Health Research","keywords":"Periplasmic space; Siderophore; Ferrichrome; Conformational change; Molecular dynamics; ATP-binding cassette transporter; Biophysics; Chemistry; Binding site; Bacterial outer membrane; Transmembrane domain; Membrane; Biochemistry; Crystallography; Transporter; Biology; 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":[0.0001105272,0.0001183419,0.0002086799,0.000180056,0.00008940974,0.00001123042,0.0001068131,0.0001203866,0.0001021949],"category_scores_gemma":[0.00008593679,0.00007669644,0.0001532106,0.0007179753,0.0001016761,0.00004640651,0.00005133984,0.0001241396,0.00004404988],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000100948,"about_ca_system_score_gemma":0.00009249328,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001881614,"about_ca_topic_score_gemma":0.000007629747,"domain_scores_codex":[0.9991056,0.00003632799,0.0002788272,0.0001509541,0.0002305299,0.0001977386],"domain_scores_gemma":[0.9994521,0.00001512268,0.0001090483,0.0003050426,0.00005311633,0.0000655585],"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":[0.00002383186,0.0002137105,0.001360974,0.0001083706,0.0001685345,0.000007600713,0.0002309183,0.002714321,0.9901141,0.001348586,0.00007297649,0.003636056],"study_design_scores_gemma":[0.00444952,0.0004361727,0.003241732,0.0007871728,0.0007217273,0.0001198319,0.000800563,0.2560465,0.7097744,0.000381962,0.02258204,0.0006583689],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.993876,0.0003481645,0.0001486726,0.002095113,0.00008402449,0.0005779687,0.00003456011,0.00003899254,0.002796455],"genre_scores_gemma":[0.9971918,0.00001507214,0.0005000411,0.0001021458,0.00002009605,0.000008548094,0.0000219218,0.00001998546,0.002120352],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2803397,"threshold_uncertainty_score":0.312759,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009155202356532706,"score_gpt":0.250888110185521,"score_spread":0.2417329078289883,"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."}}