{"id":"W2293873067","doi":"10.1016/j.bbamem.2016.03.006","title":"Sampling errors in free energy simulations of small molecules in lipid bilayers","year":2016,"lang":"en","type":"review","venue":"Biochimica et Biophysica Acta (BBA) - Biomembranes","topic":"Lipid Membrane Structure and Behavior","field":"Biochemistry, Genetics and Molecular Biology","cited_by":118,"is_retracted":false,"has_abstract":false,"ca_institutions":"SickKids Foundation; Hospital for Sick Children; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Umbrella sampling; Sampling (signal processing); Lipid bilayer; Energy (signal processing); Molecular dynamics; Computer science; Statistical physics; Chemistry; Nanotechnology; Computational chemistry; Membrane; Materials science; Physics; Mathematics; Statistics; Biochemistry","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":[0.001977437,0.001212521,0.001920425,0.000738431,0.0003059402,0.0005975315,0.00262129,0.001153837,0.001253924],"category_scores_gemma":[0.005830088,0.0006077967,0.0006610076,0.001433007,0.001091397,0.001282648,0.001411731,0.001568777,0.0006799491],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008776786,"about_ca_system_score_gemma":0.0009955681,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003066374,"about_ca_topic_score_gemma":0.001825883,"domain_scores_codex":[0.9992259,0.0002467792,0.00005765557,0.00009774311,0.0003273162,0.00004461183],"domain_scores_gemma":[0.9976925,0.001605228,0.0001333323,0.0001529994,0.0003559504,0.00006007322],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003209021,0.00009983819,0.000879258,0.005714731,0.0003233988,0.0001258177,0.0001391941,0.3125803,0.005452642,0.04731441,0.007661042,0.6193883],"study_design_scores_gemma":[0.0002663943,0.0002381275,0.001673777,0.002471271,0.000286246,0.0003205354,0.00008480202,0.7243162,0.0217218,0.09347945,0.1549559,0.000185467],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.02112231,0.7933924,0.1737899,0.001932202,0.001830053,0.00007476523,0.0003086739,0.0008376005,0.006712277],"genre_scores_gemma":[0.1651443,0.7398077,0.0847592,0.0006049995,0.001904796,0.0003064135,0.0008634832,0.0007325835,0.005876543],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.003066374,"threshold_uncertainty_score":0.01045787,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03366728715065902,"score_gpt":0.3085941098977167,"score_spread":0.2749268227470577,"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."}}