{"id":"W2984121956","doi":"10.1021/acs.jcim.9b00790","title":"Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles","year":2019,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico; Fundação de Amparo à Pesquisa do Estado de São Paulo; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Micelle; Molecular dynamics; Chemistry; Dodecane; Cyclohexane; Force field (fiction); Chemical physics; Surface tension; Thermodynamics; Physical chemistry; Computational chemistry; Physics; Organic chemistry; Aqueous solution","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":[0.0002490499,0.0005288777,0.00047032,0.0004110182,0.0003487705,0.0005644995,0.0005673684,0.000710211,0.0007848245],"category_scores_gemma":[0.0005288589,0.0002976961,0.000520005,0.0002456993,0.000322012,0.0006055278,0.0003885018,0.0005469001,0.0001641106],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009906476,"about_ca_system_score_gemma":0.0005492375,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009497552,"about_ca_topic_score_gemma":0.00578108,"domain_scores_codex":[0.9999304,0.00001476392,0.000004622012,0.00001542398,0.00002055714,0.00001424507],"domain_scores_gemma":[0.9998354,0.00005877963,0.00002692211,0.0000231853,0.00003124431,0.00002447189],"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":[0.0001325468,0.000140308,0.001622723,0.0001009478,0.00004802891,0.0001919499,0.0001439412,0.8857424,0.1032452,0.004757407,0.0001382305,0.003736403],"study_design_scores_gemma":[0.00001423881,0.00001748576,0.0002177314,0.000001921959,0.000003004935,0.00000527484,0.000006421143,0.993973,0.005384054,0.0002255095,0.0001464452,0.000005005767],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9021534,0.0003574028,0.093409,0.0001471723,0.0000356826,0.0001002254,0.0002400576,0.0003637293,0.003193385],"genre_scores_gemma":[0.9676067,0.0002124549,0.03027434,0.00003296599,0.000006074099,0.0001587052,0.0002310511,0.00008082218,0.001396864],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009497552,"threshold_uncertainty_score":0.01888454,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01322624587475645,"score_gpt":0.2536146057534511,"score_spread":0.2403883598786947,"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."}}