{"id":"W2017041783","doi":"10.1021/jp804934d","title":"Density Functional Theory-Based Conformational Analysis of a Phospholipid Molecule (Dimyristoyl Phosphatidylcholine)","year":2008,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Agence Nationale de la Recherche","keywords":"Conformational isomerism; Density functional theory; Molecule; Chemistry; Phosphatidylcholine; Crystallography; Phospholipid; Computational chemistry; Molecular physics; Chemical physics; Membrane","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002461389,0.0001477697,0.0003033464,0.00003290353,0.00009246825,0.000005125215,0.0002573117,0.00007696608,0.0001216078],"category_scores_gemma":[0.00008579784,0.00009819606,0.0004496858,0.0002447629,0.0002500817,0.000008175928,0.00004035326,0.0001894341,0.000001636036],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001676593,"about_ca_system_score_gemma":0.0001783948,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004180371,"about_ca_topic_score_gemma":4.2669e-7,"domain_scores_codex":[0.9989744,0.0000512291,0.0003490521,0.0001047082,0.0003818054,0.0001387582],"domain_scores_gemma":[0.9987765,0.00006710392,0.0004169059,0.0002645989,0.0003890985,0.00008579256],"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":[0.0005928325,0.0001631962,0.0006212296,0.00001644098,0.0005733655,0.000002534192,0.00009393583,0.00382625,0.9936687,0.00003680216,0.0003356692,0.00006905894],"study_design_scores_gemma":[0.0006424416,0.00009016237,0.008436737,0.000006351981,0.001005713,0.00006246782,0.00003417897,0.0005228793,0.9886807,0.00002728979,0.0003829308,0.0001082146],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9966019,0.0000722979,0.002793497,0.00004216567,0.00004712855,0.00004259968,0.0000339094,0.00000311064,0.0003633427],"genre_scores_gemma":[0.9990114,0.00001564354,0.00007680522,0.0001655764,0.0004378709,0.000001291637,0.00008979123,0.000009042155,0.0001925878],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007815507,"threshold_uncertainty_score":0.4004319,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009324444858703679,"score_gpt":0.2317060636532703,"score_spread":0.2223816187945666,"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."}}