{"id":"W2153061416","doi":"10.1002/prot.20663","title":"Molecular dynamics study on the folding and metallation of the individual domains of metallothionein","year":2005,"lang":"en","type":"article","venue":"Proteins Structure Function and Bioinformatics","topic":"Trace Elements in Health","field":"Nursing","cited_by":46,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Protonation; Crystallography; Hydrogen bond; Peptide; Cysteine; Protein folding; Molecular dynamics; Metallothionein; Metal; Folding (DSP implementation); Protein structure; Stereochemistry; Molecule; Computational chemistry; Biochemistry; Enzyme; Ion; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001544177,0.0002941699,0.0002798602,0.0001475742,0.0004242409,0.0002216039,0.0003924624,0.0002713251,0.0007788893],"category_scores_gemma":[0.0004195923,0.0001860048,0.0002260101,0.000168981,0.000279196,0.0003908929,0.0001717549,0.0004036372,0.0000853715],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005649417,"about_ca_system_score_gemma":0.0004938334,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003861782,"about_ca_topic_score_gemma":0.002772756,"domain_scores_codex":[0.9999589,0.00000725979,0.000001519713,0.000009473122,0.00001107417,0.00001178144],"domain_scores_gemma":[0.9998739,0.00004608136,0.00001893371,0.000009665223,0.00002685691,0.00002456749],"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":[0.000593281,0.0004451908,0.01327057,0.0001438697,0.0001625264,0.0003891097,0.0004069795,0.8072695,0.154767,0.009710791,0.000837606,0.01200353],"study_design_scores_gemma":[0.00003794627,0.00008711698,0.002394235,0.000003785835,0.00000832264,0.00001589318,0.0000231887,0.9907413,0.006054529,0.000328323,0.0002974178,0.000008014827],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945707,0.00007837632,0.004023641,0.0001008089,0.000006522474,0.00001028869,0.00004906344,0.00003829535,0.001122321],"genre_scores_gemma":[0.9946793,0.0001193396,0.004469662,0.00002342039,0.0000036674,0.00003679818,0.0001727683,0.00001861039,0.0004764521],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003861782,"threshold_uncertainty_score":0.007678628,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01592547383606739,"score_gpt":0.2499465427569853,"score_spread":0.2340210689209179,"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."}}