{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003861716,0.0005355367,0.0007969091,0.0005165617,0.0009178751,0.0005432392,0.001828307,0.001820233,0.01089268],"category_scores_gemma":[0.001080508,0.0003525959,0.001054877,0.0004605252,0.0003720259,0.0004481778,0.0008515275,0.001269996,0.001598854],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008534315,"about_ca_system_score_gemma":0.002058308,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02033037,"about_ca_topic_score_gemma":0.02282852,"domain_scores_codex":[0.9998325,0.00003551364,0.000005786273,0.00001557729,0.0000760657,0.00003442941],"domain_scores_gemma":[0.9997575,0.00008165238,0.00001727066,0.00003432984,0.00006556906,0.00004366333],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002408154,0.0001910156,0.00132792,0.0003182761,0.0001179781,0.0003491155,0.0001155372,0.8408486,0.01454464,0.09254976,0.0198834,0.02951296],"study_design_scores_gemma":[0.00008559716,0.00002384883,0.0002186905,0.00001877161,0.00000956258,0.00002807802,0.000007179809,0.9869751,0.0007633675,0.003162527,0.008688482,0.00001879945],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1794539,0.002890264,0.7108935,0.002623582,0.00120086,0.0008542693,0.00779681,0.006454752,0.08783211],"genre_scores_gemma":[0.4933446,0.001288119,0.4640106,0.0009238296,0.000249495,0.002315091,0.004902608,0.001968344,0.03099727],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.02033037,"threshold_uncertainty_score":0.04042405,"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."}}