{"id":"W2343572729","doi":"10.1021/acs.analchem.6b00650","title":"Mechanism of Protein Supercharging by Sulfolane and <i>m</i>-Nitrobenzyl Alcohol: Molecular Dynamics Simulations of the Electrospray Process","year":2016,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":49,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Sulfolane; Molecular dynamics; Electrospray ionization; Aqueous solution; Ion; Solvent; Solvation; Electrospray; Chemical physics; Mass spectrometry; Analytical Chemistry (journal); Computational chemistry; Chromatography; 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":[],"consensus_categories":[],"category_scores_codex":[0.00007246661,0.0001480453,0.0002178129,0.00001558359,0.00005191896,0.000009723249,0.000287914,0.000143909,0.0007453867],"category_scores_gemma":[0.000120896,0.00009960439,0.00008880427,0.0002306836,0.0001558665,0.00003887624,0.00008070862,0.0001622902,3.990877e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000683491,"about_ca_system_score_gemma":0.00005901568,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001463812,"about_ca_topic_score_gemma":0.000001538446,"domain_scores_codex":[0.998959,0.000007139283,0.0003085691,0.0002642006,0.0002410361,0.0002200648],"domain_scores_gemma":[0.9991822,0.00006939737,0.0001310823,0.0004340759,0.0001078629,0.00007538359],"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":[0.000006080288,0.00007407415,0.000742621,0.0001767075,0.0000309638,4.027152e-7,0.000006408052,0.000001557473,0.9761651,0.02268114,0.00001558131,0.0000993697],"study_design_scores_gemma":[0.000218594,0.000008831897,0.000008716507,0.00008376154,0.00005149304,0.000004535228,0.00001713843,0.003772796,0.9790949,0.01651726,0.00009772841,0.0001242535],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.986411,0.00005594422,0.004562106,0.0008485541,0.000001604225,0.0001155077,0.0002519537,0.00004795563,0.007705376],"genre_scores_gemma":[0.9985198,0.000009823937,0.0002552945,0.00001621147,0.0000130078,0.00002600979,0.00002649775,0.00002066594,0.001112648],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01210884,"threshold_uncertainty_score":0.8161461,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005737929434881116,"score_gpt":0.2431237809387131,"score_spread":0.237385851503832,"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."}}