{"id":"W2171089961","doi":"10.1007/s00702-010-0569-2","title":"Molecular dynamics-based simulation of trace amine membrane permeability","year":2011,"lang":"en","type":"article","venue":"Journal of Neural Transmission","topic":"Neuroscience and Neuropharmacology Research","field":"Neuroscience","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Saskatchewan; Brandon University","funders":"","keywords":"Chemistry; Potential of mean force; Membrane; Lipid bilayer; Biophysics; Amine gas treating; Molecular dynamics; Membrane permeability; Monoamine neurotransmitter; Vesicle; Biochemistry; Computational chemistry; Organic chemistry; Receptor; Biology","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":[0.0004013884,0.0006452952,0.001277205,0.0006513787,0.001287637,0.001122988,0.00193184,0.002485078,0.004683521],"category_scores_gemma":[0.002197904,0.0006158096,0.0008765503,0.0005994184,0.001462001,0.001096584,0.0008047907,0.001966995,0.0002960497],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001989669,"about_ca_system_score_gemma":0.001975203,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03013911,"about_ca_topic_score_gemma":0.01317432,"domain_scores_codex":[0.9998264,0.00004023139,0.000005717463,0.00002491141,0.00004392316,0.0000588022],"domain_scores_gemma":[0.998772,0.0007835238,0.00005750448,0.0000637887,0.0001573841,0.0001657846],"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":[0.0001229939,0.0001041873,0.000621145,0.00003779848,0.00002919515,0.000105694,0.00006202165,0.9893619,0.001172406,0.00694909,0.0004363333,0.0009971771],"study_design_scores_gemma":[0.00002522196,0.000008878372,0.00006904919,0.000001761706,0.000002164076,0.000002703656,0.000007964832,0.9992239,0.0001149069,0.0004854146,0.00005517433,0.000002836343],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9394256,0.0003295385,0.03441695,0.001811059,0.0002447005,0.0001099935,0.0006285382,0.0004512249,0.02258231],"genre_scores_gemma":[0.9910089,0.00008640806,0.00700529,0.000139152,0.00003325554,0.0000896787,0.0001927294,0.00006963275,0.001374995],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03013911,"threshold_uncertainty_score":0.0599274,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08998291366590376,"score_gpt":0.3598138179811198,"score_spread":0.2698309043152161,"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."}}