{"id":"W4322506479","doi":"10.26434/chemrxiv-2023-p3188-v2","title":"Limitations of atomistic modeling to reveal ejection of proteins from charged nanodroplets","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Electrohydrodynamics and Fluid Dynamics","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Mitacs","keywords":"Molecular dynamics; Chemical physics; Extrusion; Protonation; Chemistry; Ethylene glycol; Ion; Molecular model; Aqueous solution; Curvature; Nanotechnology; Materials science; Computational chemistry; Physical chemistry; Organic chemistry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001247245,0.0002239759,0.0004144866,0.000216321,0.00002646986,0.00001366224,0.0002320216,0.0002556155,0.000004632244],"category_scores_gemma":[0.0001460763,0.000270453,0.0001424264,0.0002669323,0.00001551293,0.00002505944,0.0001329469,0.000357824,0.00001703872],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001399607,"about_ca_system_score_gemma":0.00006734197,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002522927,"about_ca_topic_score_gemma":0.0001514893,"domain_scores_codex":[0.9987842,0.00001277737,0.0005068973,0.0002973656,0.000184596,0.0002141809],"domain_scores_gemma":[0.9991598,0.00006790051,0.00009619546,0.0004610264,0.0001444897,0.00007056799],"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":[0.000007370596,0.00002044139,0.00004444186,0.0003066322,0.000100125,0.000001048759,0.0002602469,0.6568156,0.3419451,0.0002535578,0.00004517611,0.0002002627],"study_design_scores_gemma":[0.0001148672,0.00001980341,0.0002146123,0.0002947526,0.0000552404,2.779498e-7,0.00001412952,0.9763309,0.01887423,0.003850614,0.000008701905,0.0002218533],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7916016,0.0001034847,0.2068281,0.00004023962,0.0004550537,0.000466432,0.00008391985,0.0002073759,0.0002137662],"genre_scores_gemma":[0.9922878,0.0002120317,0.006710688,0.000004306183,0.00009822796,0.0001420095,0.0003314591,0.00009764108,0.0001158909],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3230708,"threshold_uncertainty_score":0.9999748,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04636158436696713,"score_gpt":0.2285819717479565,"score_spread":0.1822203873809893,"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."}}