{"id":"W4387379159","doi":"10.1021/acs.jctc.3c00547","title":"Martini 3 Coarse-Grained Force Field for Cholesterol","year":2023,"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":80,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Lawrence Livermore National Laboratory; Laboratory Directed Research and Development; National Supercomputing Center, Korea Institute of Science and Technology Information; Fundação para a Ciência e a Tecnologia; European Research Council; Dr. Rolf M. Schwiete Stiftung; Universidade de Santiago de Compostela; Alfons und Gertrud Kassel-Stiftung; Alliance de recherche numérique du Canada; Centre National de la Recherche Scientifique; Max-Planck-Gesellschaft; Universidade Nova de Lisboa; Hessisches Ministerium für Wissenschaft und Kunst; Directorate for Biological Sciences; Canada Research Chairs; Rijksuniversiteit Groningen; University of Bristol; Instituto de Tecnologia Química e Biológica, Universidade Nova de Lisboa; Natural Sciences and Engineering Research Council of Canada; Grand Équipement National De Calcul Intensif; Université de Lyon; Alexander von Humboldt-Stiftung; U.S. Department of Energy","keywords":"Rigidity (electromagnetism); Force field (fiction); Cholesterol; Computer science; Force balance; Nanotechnology; Permeability (electromagnetism); Chemistry; Materials science; Membrane; Mechanics; Composite material; Physics; Artificial intelligence; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002794863,0.00005624606,0.00009089337,0.00002514164,0.00002290711,0.00001296264,0.00005137215,0.00006889014,0.000002963674],"category_scores_gemma":[0.0001258428,0.00004464493,0.00007052487,0.00003881113,0.00002195166,0.000004762155,0.00001909105,0.00005237038,5.591459e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000002050918,"about_ca_system_score_gemma":0.00001365346,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":7.816379e-8,"about_ca_topic_score_gemma":4.87011e-8,"domain_scores_codex":[0.9995985,0.00002817902,0.0001626822,0.00007479538,0.00005595288,0.00007988088],"domain_scores_gemma":[0.9996629,0.00008995429,0.00009532041,0.00003949142,0.00006986746,0.00004240643],"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":[0.0003872248,0.00001041729,0.00006590748,0.00001929127,0.00001861138,9.413993e-7,0.00004493127,0.00002766168,0.9795256,0.0002394629,0.000907629,0.01875234],"study_design_scores_gemma":[0.0008322542,0.0003088745,0.0001898747,0.00001390794,0.00003200771,0.00004629532,0.00005372804,0.0001168592,0.9887581,0.008136492,0.001447357,0.00006427873],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9882304,0.00002753269,0.01124913,0.0002221744,0.000139949,0.00006383357,0.000002848394,0.000004945512,0.00005918119],"genre_scores_gemma":[0.9986095,0.000009752653,0.0004439764,0.0003601308,0.0003923205,0.000002721531,0.00002470824,0.000006345599,0.000150537],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01868806,"threshold_uncertainty_score":0.1820568,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01061316586097385,"score_gpt":0.2896317388624486,"score_spread":0.2790185730014748,"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."}}