{"id":"W2024815910","doi":"10.1021/ja0535099","title":"Computer Simulation of the Distribution of Hexane in a Lipid Bilayer:  Spatially Resolved Free Energy, Entropy, and Enthalpy Profiles","year":2005,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":157,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Enthalpy; Bilayer; Lipid bilayer; Entropy (arrow of time); Chemical physics; Membrane; Thermodynamics; Molecular dynamics; Computational chemistry","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":[0.0001120935,0.00008364356,0.0001978367,0.000006064818,0.00002137661,0.000004735018,0.0002552957,0.0000598175,0.000002598185],"category_scores_gemma":[0.00005357241,0.00004678431,0.0002449247,0.0001051455,0.0002702595,0.000005029883,0.0001669546,0.0001196479,1.689192e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002743282,"about_ca_system_score_gemma":0.00005137695,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003578702,"about_ca_topic_score_gemma":0.000005389883,"domain_scores_codex":[0.9992594,0.00005389626,0.0003164253,0.00009352034,0.0001768274,0.00009990755],"domain_scores_gemma":[0.9991199,0.00002730978,0.000531712,0.0001973127,0.00009331835,0.00003042573],"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":[0.00008967203,0.00006572408,0.009308342,0.000009929759,0.00003110099,7.603323e-8,0.00006068515,0.001122748,0.98517,0.000004651615,0.000387545,0.003749541],"study_design_scores_gemma":[0.0005366013,0.0001080739,0.01691003,0.00002759195,0.00003945783,0.00000901832,0.00002574634,0.001014351,0.9794834,0.00001265745,0.001778391,0.0000546622],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.99837,0.00005984141,0.000719619,0.0007043466,0.00006181172,0.00005660469,0.00002332267,9.109874e-7,0.000003547113],"genre_scores_gemma":[0.998297,0.00007727585,0.0009707961,0.000176573,0.0004566137,8.120998e-7,0.00000737758,0.000005582679,0.000007935048],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00760169,"threshold_uncertainty_score":0.1907809,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005399349087093695,"score_gpt":0.2320375896061969,"score_spread":0.2266382405191032,"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."}}