{"id":"W2404331511","doi":"10.1021/acs.jpcb.6b03035","title":"Collision-Induced Dissociation of Electrosprayed Protein Complexes: An All-Atom Molecular Dynamics Model with Mobile Protons","year":2016,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":78,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Dissociation (chemistry); Molecular dynamics; Atom (system on chip); Chemistry; Collision; Dynamics (music); Collision-induced dissociation; Chemical physics; Physics; Computational chemistry; Physical chemistry; Computer science; Mass spectrometry; Tandem mass spectrometry; Chromatography","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":[0.000290452,0.0005943006,0.0006821459,0.0003145891,0.0006688534,0.0006701752,0.001577443,0.001438877,0.002349023],"category_scores_gemma":[0.0004908382,0.0004026877,0.0007552159,0.0003868282,0.0005818601,0.0009669214,0.0006282051,0.000958243,0.0002975188],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001249382,"about_ca_system_score_gemma":0.001247894,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0131428,"about_ca_topic_score_gemma":0.004937128,"domain_scores_codex":[0.9999053,0.00002157317,0.000004484115,0.00002083708,0.00002794962,0.0000198253],"domain_scores_gemma":[0.9998697,0.00004085526,0.00001623539,0.00001088201,0.0000235371,0.00003882007],"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":[0.0001180561,0.00008001664,0.0008635009,0.00005080824,0.00004281381,0.0002089136,0.0001136401,0.969386,0.009148388,0.01735246,0.0005808521,0.002054546],"study_design_scores_gemma":[0.00002823864,0.00001516159,0.00009810193,0.000002289182,0.000003655647,0.000008273904,0.000005771645,0.9979956,0.0003654962,0.0009858451,0.0004859251,0.000005632243],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7030242,0.001198722,0.276081,0.001845873,0.0002705587,0.0003846048,0.001079227,0.0004626756,0.01565302],"genre_scores_gemma":[0.9159357,0.001235623,0.07111137,0.0003934345,0.00006405784,0.0009040076,0.0006752909,0.0002233345,0.009457105],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0131428,"threshold_uncertainty_score":0.02613258,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008450640515871076,"score_gpt":0.2684423269384437,"score_spread":0.2599916864225726,"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."}}