{"id":"W2170436083","doi":"10.1529/biophysj.107.125054","title":"The β-Strand-Loop-β-Strand Conformation Is Marginally Populated in β2-Microglobulin (20–41) Peptide in Solution as Revealed by Replica Exchange Molecular Dynamics Simulations","year":2008,"lang":"en","type":"article","venue":"Biophysical Journal","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"","keywords":"Peptide; Molecular dynamics; Chemistry; Fibril; Crystallography; Monomer; Loop (graph theory); Biophysics; Replica; Stereochemistry; Biochemistry; Biology; Computational chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001969711,0.0002106439,0.0002099913,0.00006863795,0.0002622472,0.00004802173,0.0002362781,0.0002369241,0.00001109894],"category_scores_gemma":[0.00005933631,0.0001746948,0.0001328845,0.0002177925,0.0001255703,0.00002406929,0.00005223228,0.0003869592,0.000006977773],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001255919,"about_ca_system_score_gemma":0.000141421,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007868492,"about_ca_topic_score_gemma":0.0001797218,"domain_scores_codex":[0.9984916,0.0001119544,0.0005051235,0.0002633276,0.0002462096,0.0003818259],"domain_scores_gemma":[0.9992682,0.0000185458,0.0002067947,0.0002740664,0.0001132965,0.0001190895],"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":[0.000521471,0.000105353,0.001803263,0.00001481594,0.00004335189,0.000059334,0.0001326534,0.0006697886,0.9934994,0.0001224063,0.0009740111,0.002054133],"study_design_scores_gemma":[0.02798436,0.004045302,0.08990113,0.0005457738,0.0002915297,0.004824988,0.0005498707,0.304071,0.5147808,0.00922977,0.03947417,0.004301255],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9933074,0.0003689353,0.004584162,0.001013084,0.00007890035,0.0003020122,0.00009687186,0.000009221163,0.000239421],"genre_scores_gemma":[0.9978034,0.0006528873,0.0003386265,0.0003366942,0.0001185865,0.000008983189,0.0003862585,0.00001993903,0.0003346639],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4787186,"threshold_uncertainty_score":0.7123847,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006046875075243378,"score_gpt":0.2380789062861366,"score_spread":0.2320320312108933,"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."}}