{"id":"W2070250429","doi":"10.1021/jp070720t","title":"A Minimalist Model for Exploring Conformational Effects on the Electrospray Charge State Distribution of Proteins","year":2007,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":76,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"","keywords":"Protonation; Chemistry; Chemical physics; Electrostatics; Dipole; Steric effects; Crystallography; Electrospray ionization; Electrospray; Charge density; Charge (physics); Molecular dynamics; Quadrupole; Computational chemistry; Ion; Stereochemistry; Atomic physics; Physics; Physical chemistry; Organic chemistry","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0005817128,0.0006143586,0.0009373257,0.0006987237,0.0006497896,0.0008885361,0.001725296,0.001470709,0.001917025],"category_scores_gemma":[0.002072904,0.000552266,0.001177927,0.000419892,0.0009986954,0.00115212,0.0007863828,0.0009045657,0.0002444091],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001643359,"about_ca_system_score_gemma":0.001397472,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01221249,"about_ca_topic_score_gemma":0.006212174,"domain_scores_codex":[0.9998054,0.00006431606,0.000008750826,0.00003536485,0.00004100622,0.00004519197],"domain_scores_gemma":[0.9992929,0.0004058255,0.00009049511,0.00005306667,0.00007993944,0.00007778671],"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":[0.00004110421,0.0000281525,0.0004269271,0.00002051528,0.00001940145,0.00006233724,0.0000315826,0.9853715,0.001248166,0.01185203,0.0001078728,0.0007904474],"study_design_scores_gemma":[0.000007336577,0.00001034679,0.00007655914,0.000001546929,0.000002869548,0.000004434037,0.000003957017,0.9971094,0.000102189,0.002584834,0.00009299771,0.000003640709],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6384736,0.0004392666,0.3457144,0.001090239,0.00006810095,0.0001977613,0.0007270602,0.0003060524,0.01298352],"genre_scores_gemma":[0.96298,0.0003693532,0.03019044,0.0002008092,0.00003383454,0.0004410565,0.0004198496,0.00009178343,0.005272881],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01221249,"threshold_uncertainty_score":0.02428281,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02230502191633961,"score_gpt":0.2690037163263472,"score_spread":0.2466986944100076,"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."}}