{"id":"W1972648209","doi":"10.1016/j.bpj.2009.12.3535","title":"Molecular Dynamics Simulations of a Bacterial ABC Transporter","year":2010,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Drug Transport and Resistance Mechanisms","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"","keywords":"Periplasmic space; ATP-binding cassette transporter; ATP hydrolysis; Cyclic nucleotide-binding domain; Transporter; Transmembrane domain; Biochemistry; Transport protein; Molecular dynamics; Protein structure; Transmembrane protein; Protein family; Chemistry; Biophysics; Biology; Nucleotide; ATPase; Enzyme; Amino acid; Gene; Escherichia coli","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":[0.0003689299,0.0005522817,0.001306306,0.000734295,0.001690648,0.00124449,0.001714507,0.002133549,0.005640582],"category_scores_gemma":[0.002211367,0.0006776645,0.0007797141,0.0009981361,0.001410062,0.0009678616,0.0006948559,0.001847684,0.0003678858],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002898269,"about_ca_system_score_gemma":0.002684429,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03917738,"about_ca_topic_score_gemma":0.0190268,"domain_scores_codex":[0.9997659,0.00004712157,0.000008735455,0.00002810877,0.00006523162,0.00008496343],"domain_scores_gemma":[0.9988481,0.0006100634,0.00006824529,0.0000691631,0.000211656,0.0001927362],"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":[0.0002569791,0.0002651681,0.002125842,0.0000644471,0.00006383571,0.0001854386,0.0001014242,0.9817261,0.002109732,0.01012468,0.001111211,0.001865126],"study_design_scores_gemma":[0.00009019794,0.00004318172,0.0004260656,0.000005939982,0.00001061379,0.000009517888,0.0000353101,0.9977266,0.0003575753,0.0009999097,0.0002862144,0.000008865076],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9776003,0.0003529107,0.004842738,0.001553024,0.0001271392,0.00004172287,0.0004799097,0.0001381899,0.01486406],"genre_scores_gemma":[0.9937155,0.0001995619,0.003678716,0.0001873093,0.00003261175,0.00008754114,0.0004230564,0.00005570942,0.001620029],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03917738,"threshold_uncertainty_score":0.07789868,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005929171831120375,"score_gpt":0.2406892418420238,"score_spread":0.2347600700109035,"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."}}