{"id":"W1895661004","doi":"10.1021/acs.biochem.5b00753","title":"Conformational Changes of the Antibacterial Peptide ATP Binding Cassette Transporter McjD Revealed by Molecular Dynamics Simulations","year":2015,"lang":"en","type":"article","venue":"Biochemistry","topic":"Drug Transport and Resistance Mechanisms","field":"Medicine","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Canadian Institutes of Health Research; Alberta Innovates - Health Solutions","keywords":"Transporter; Transmembrane domain; Molecular dynamics; ATP-binding cassette transporter; Peptide; Biophysics; ATP hydrolysis; Transmembrane protein; Ligand (biochemistry); Chemistry; Transport protein; Protein structure; Crystallography; Stereochemistry; Membrane; Biochemistry; Biology; ATPase; Enzyme; Receptor; 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":[0.0004384003,0.0007126378,0.0009038338,0.0005532868,0.001134041,0.0009502966,0.001008828,0.001371589,0.00227207],"category_scores_gemma":[0.001688043,0.0005167008,0.0008628421,0.0004280431,0.0009952731,0.0008003428,0.0006162719,0.001160302,0.0001891764],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001448935,"about_ca_system_score_gemma":0.001497531,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01693408,"about_ca_topic_score_gemma":0.01181807,"domain_scores_codex":[0.9998087,0.00004475977,0.000006730726,0.00002580407,0.00004129965,0.00007271445],"domain_scores_gemma":[0.9994289,0.0002762769,0.0000372137,0.00003710986,0.0001043154,0.0001160754],"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":[0.0006848056,0.0004813866,0.008765917,0.000150636,0.0002064455,0.0006660314,0.0003676072,0.963698,0.009130358,0.009496532,0.002502427,0.003849894],"study_design_scores_gemma":[0.0001018735,0.00007623752,0.001562563,0.00001555494,0.00002270492,0.00001542179,0.00007941363,0.9960029,0.0007123805,0.0009539788,0.0004411122,0.00001587123],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9900727,0.0002310166,0.003051794,0.0005216532,0.00005919677,0.00004417224,0.0004254443,0.0001269589,0.005466902],"genre_scores_gemma":[0.9946747,0.0001640144,0.003617983,0.0001283963,0.00001714825,0.00009924308,0.0006660054,0.00005186808,0.000580685],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01693408,"threshold_uncertainty_score":0.03367102,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01139895625768056,"score_gpt":0.237699773135361,"score_spread":0.2263008168776804,"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."}}