{"id":"W2320400235","doi":"10.1021/jp108870q","title":"Structure and Thermodynamics of Amylin Dimer Studied by Hamiltonian-Temperature Replica Exchange Molecular Dynamics Simulations","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":68,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"","keywords":"Amylin; Dimer; Chemistry; Molecular dynamics; Oligomer; Islet; Fibril; Monomer; Peptide; Amyloid (mycology); Crystallography; Biophysics; Biochemistry; Computational chemistry; Insulin; Polymer; Polymer chemistry; Biology; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002702807,0.0004690934,0.0006525543,0.0003810929,0.0006318029,0.0005597381,0.0008337021,0.0008765941,0.001481383],"category_scores_gemma":[0.001065376,0.0003035655,0.0005397751,0.0003288525,0.0008744427,0.0005229065,0.0004363864,0.0006398933,0.0001639227],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008734867,"about_ca_system_score_gemma":0.0008406054,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01140136,"about_ca_topic_score_gemma":0.005431869,"domain_scores_codex":[0.9998913,0.0000339714,0.000003716538,0.00001767463,0.0000258192,0.00002745639],"domain_scores_gemma":[0.9995853,0.000210625,0.00004206378,0.00003050819,0.00006956873,0.0000618488],"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":[0.0001284498,0.0001303854,0.003381795,0.00005580236,0.00005582833,0.0001965281,0.0001222006,0.9850572,0.005667722,0.003554036,0.0004293676,0.001220642],"study_design_scores_gemma":[0.00002068047,0.00001892491,0.0003706458,0.000003025788,0.000004335573,0.000005181806,0.00001611773,0.9986399,0.0003204131,0.0004888194,0.0001078603,0.000004115562],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.981082,0.0002408459,0.01300483,0.0003740795,0.00003342358,0.00004295891,0.0002760258,0.0001214621,0.004824393],"genre_scores_gemma":[0.9944029,0.0001079174,0.003986334,0.00005368761,0.000009166123,0.00009408614,0.0003163106,0.00004431926,0.0009853478],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01140136,"threshold_uncertainty_score":0.02266997,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005112954018067626,"score_gpt":0.2243931406045644,"score_spread":0.2192801865864968,"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."}}