{"id":"W4294768530","doi":"10.1101/2022.09.01.506154","title":"Release of lipid nanodiscs from charged nano-droplets in the electrospray ionization process revealed by microsecond atomistic molecular dynamics simulations","year":2022,"lang":"en","type":"preprint","venue":"bioRxiv (Cold Spring Harbor Laboratory)","topic":"Mass Spectrometry Techniques and Applications","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"National Natural Science Foundation of China; Canada Research Chairs; Compute Canada","keywords":"Nanodisc; Electrospray ionization; Molecular dynamics; Chemistry; Chemical physics; Microsecond; Lipid bilayer; Analytical Chemistry (journal); Mass spectrometry; Nanotechnology; Materials science; Membrane; Computational chemistry; Chromatography; Physics","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":[0.0001821796,0.0003327889,0.00043561,0.0002614719,0.000556729,0.0006438504,0.0006118734,0.0006408848,0.001367894],"category_scores_gemma":[0.000447198,0.0002575935,0.0005804531,0.0002503958,0.0005081214,0.0005310157,0.0002924956,0.0005251757,0.0001314726],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001324524,"about_ca_system_score_gemma":0.0008841905,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00815964,"about_ca_topic_score_gemma":0.003870301,"domain_scores_codex":[0.9999143,0.000007043581,0.000004868572,0.00001272679,0.00003162829,0.00002951425],"domain_scores_gemma":[0.9998478,0.00005267872,0.00002351736,0.00001281606,0.00003085949,0.00003237466],"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":[0.0001605671,0.0001311781,0.003014519,0.00008599489,0.00006918165,0.0003643071,0.0001626413,0.9499416,0.03929976,0.004318352,0.0003509851,0.002101063],"study_design_scores_gemma":[0.00002157261,0.00003983506,0.0007351616,0.000004450791,0.000007250645,0.00001268837,0.00002982311,0.9940621,0.004419032,0.0004345749,0.0002239521,0.000009584607],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9828442,0.0001132607,0.0128918,0.0001381811,0.00002615672,0.00004942224,0.0004237911,0.0001244089,0.003388753],"genre_scores_gemma":[0.9933127,0.0001451875,0.004894387,0.00004275024,0.000006347334,0.0000949385,0.0003891671,0.00004159991,0.001072943],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00815964,"threshold_uncertainty_score":0.01622427,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005435241943670666,"score_gpt":0.223187195028884,"score_spread":0.2177519530852134,"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."}}