{"id":"W4408185330","doi":"10.1016/j.foodhyd.2025.111328","title":"Molecular dynamics simulation allows mechanistic understanding of natural deep eutectic solvents action on rapeseed proteins","year":2025,"lang":"en","type":"article","venue":"Food Hydrocolloids","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"Toronto Metropolitan University","funders":"","keywords":"Molecular dynamics; Eutectic system; Rapeseed; Chemistry; Action (physics); Biochemical engineering; Biological system; Computational biology; Computational chemistry; Biology; Organic chemistry; Engineering; Physics","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":[0.0002790279,0.0007122366,0.0006146356,0.0003125074,0.0009804476,0.0007044365,0.0007005432,0.001168731,0.004934409],"category_scores_gemma":[0.0007483374,0.0003642227,0.0009251384,0.000300553,0.0005453772,0.0008470999,0.0005782965,0.001181456,0.0004027036],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008850026,"about_ca_system_score_gemma":0.001564638,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01208554,"about_ca_topic_score_gemma":0.0102019,"domain_scores_codex":[0.9998962,0.00001814348,0.000004992328,0.00001763708,0.00002880728,0.00003412929],"domain_scores_gemma":[0.9997851,0.0001049527,0.00002187649,0.00001634387,0.00004896076,0.00002266255],"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":[0.0003229875,0.000235892,0.005145565,0.0004722376,0.00009441681,0.000543533,0.0002751172,0.9417959,0.02056265,0.02046081,0.003094242,0.006996613],"study_design_scores_gemma":[0.00006203971,0.00009713777,0.001106476,0.00003666222,0.0000241733,0.00003411542,0.00009005142,0.9892999,0.002811921,0.003203198,0.003213033,0.00002136379],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9061561,0.002448901,0.04442403,0.002119046,0.0003004506,0.000225773,0.003375373,0.0004292304,0.04052103],"genre_scores_gemma":[0.9766225,0.001277882,0.01494969,0.0002648403,0.00002715652,0.0004800829,0.001883625,0.0001233312,0.004371013],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01208554,"threshold_uncertainty_score":0.02403039,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01732460990408399,"score_gpt":0.2770332965654892,"score_spread":0.2597086866614052,"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."}}