{"id":"W2432414111","doi":"10.1021/acs.jctc.6b00747","title":"Generalized Langevin Methods for Calculating Transmembrane Diffusivity","year":2016,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":63,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Natural Sciences and Engineering Research Council of Canada; Memorial University of Newfoundland","keywords":"Thermal diffusivity; Mass diffusivity; Autocorrelation; Lipid bilayer; Diffusion; Thermodynamics; Langevin equation; Work (physics); Chemistry; Statistical physics; Membrane; Physics; Mathematics; Statistics","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":[0.0005401265,0.0000701398,0.0001374838,0.00001800554,0.00002273995,0.000008433038,0.00004962972,0.00007324809,0.000005759409],"category_scores_gemma":[0.0001478071,0.00004170271,0.00009789023,0.00002056528,0.00004074121,0.000006095706,0.00001177026,0.00003724028,9.239329e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000004947222,"about_ca_system_score_gemma":0.00001640528,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":1.649967e-7,"about_ca_topic_score_gemma":5.419558e-8,"domain_scores_codex":[0.9994555,0.000133147,0.0001921181,0.00009096898,0.00004785584,0.00008039966],"domain_scores_gemma":[0.9995531,0.0001497552,0.0001199812,0.00004294911,0.00008261383,0.00005156841],"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":[0.0003831291,0.00001511146,0.00002712774,0.00001531448,0.00002295254,3.468049e-7,0.00002529947,0.000004320763,0.8564977,0.0005709031,0.00001894945,0.1424188],"study_design_scores_gemma":[0.001312321,0.0001141867,0.0001189251,0.00002066929,0.00005213778,0.00005681566,0.000008841595,0.00003527726,0.9903998,0.006636191,0.001172803,0.00007202991],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7030904,0.0001079618,0.2965603,0.00009915599,0.00007578779,0.00004595957,0.000002720221,0.000001983734,0.00001577501],"genre_scores_gemma":[0.9742381,0.00002550947,0.02518848,0.0001083341,0.0003825898,0.000002249696,0.000006120114,0.000007647035,0.00004096769],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2713718,"threshold_uncertainty_score":0.1700587,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01593591867803689,"score_gpt":0.3402931326672837,"score_spread":0.3243572139892468,"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."}}