{"id":"W2786297590","doi":"10.1085/jgp.201711907","title":"Coarse-grained molecular dynamics simulations reveal lipid access pathways in P-glycoprotein","year":2018,"lang":"en","type":"article","venue":"The Journal of General Physiology","topic":"Drug Transport and Resistance Mechanisms","field":"Medicine","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Canada Research Chairs; Canada Foundation for Innovation; Canadian Institutes of Health Research; Alberta Innovates - Health Solutions; Alberta Innovates - Technology Futures","keywords":"Phosphatidylethanolamine; Lipid bilayer; Molecular dynamics; Chemistry; P-glycoprotein; ATP-binding cassette transporter; Phosphatidylcholine; Transporter; Lipidomics; Biochemistry; Biophysics; Lipid metabolism; Glycoprotein; Biology; Multiple drug resistance; Membrane; Phospholipid; Gene; 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":[0.000309371,0.0001255884,0.0003594203,0.0001226834,0.00007282331,0.000006709266,0.0002663621,0.00009102741,0.00008069482],"category_scores_gemma":[0.00003313032,0.00007565325,0.0001129691,0.0002255072,0.0001677632,0.00007175162,0.00003284861,0.0002960071,0.00000628454],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008793334,"about_ca_system_score_gemma":0.000196414,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003799882,"about_ca_topic_score_gemma":0.0001618657,"domain_scores_codex":[0.9989417,0.0001232822,0.0004260919,0.0001021401,0.0001733745,0.0002333836],"domain_scores_gemma":[0.9992138,0.00003821835,0.0002349148,0.0002277053,0.0002085388,0.00007681314],"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":[0.001045879,0.0001066276,0.0001705991,0.00002051299,0.0000539652,0.00004874057,0.0002826234,0.002294621,0.9939039,0.001106506,0.0001902902,0.0007757772],"study_design_scores_gemma":[0.0172467,0.007980339,0.1950365,0.0008744479,0.000931315,0.0008469464,0.0007117658,0.08791775,0.5761875,0.1082332,0.002949192,0.001084282],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9952676,0.00009757136,0.002262915,0.001432018,0.0003378168,0.0001952345,0.000008446394,0.000008942158,0.0003894283],"genre_scores_gemma":[0.9969102,0.00003207113,0.001137374,0.0007822854,0.0007699373,0.000001640171,0.00001436698,0.00001856769,0.0003335962],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4177164,"threshold_uncertainty_score":0.308505,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01883446830921867,"score_gpt":0.2878004858107623,"score_spread":0.2689660175015437,"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."}}