{"id":"W2333356988","doi":"10.1021/ct400364b","title":"Fe(III)–Heme Complexes with the Amyloid Beta Peptide of Alzheimer’s Disease: QM/MM Investigations of Binding and Redox Properties of Heme Bound to the His Residues of Aβ(1–42)","year":2013,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Alzheimer's disease research and treatments","field":"Medicine","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Heme; Redox; Chemistry; Amyloid (mycology); Peptide; Amyloid beta; Biochemistry; Organic chemistry; Enzyme; Inorganic 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":[0.0007442932,0.0005368732,0.0008394263,0.0001423026,0.000623413,0.0003668194,0.001601419,0.0009921055,0.002305203],"category_scores_gemma":[0.0006457003,0.0003428704,0.0002958702,0.000362926,0.0004520335,0.0003524514,0.0004212911,0.001071239,0.0002711585],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000742007,"about_ca_system_score_gemma":0.0005584972,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00555522,"about_ca_topic_score_gemma":0.004159132,"domain_scores_codex":[0.9998354,0.00004697808,0.000005041418,0.00001927673,0.0000538912,0.00003949651],"domain_scores_gemma":[0.9997775,0.0001115721,0.00001664463,0.00002277085,0.00004392763,0.00002747118],"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":[0.001066367,0.001060717,0.008483226,0.001078745,0.0002623841,0.001342723,0.001025486,0.7993037,0.1455321,0.0101721,0.007547177,0.02312534],"study_design_scores_gemma":[0.0002370476,0.0001936784,0.002349426,0.00002271863,0.00002303231,0.00006871478,0.0001522023,0.9811478,0.01332982,0.001319257,0.001134568,0.00002177904],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9827453,0.0004666325,0.0109592,0.0004202195,0.00003573204,0.00004463827,0.0004023566,0.0002513611,0.004674443],"genre_scores_gemma":[0.9861408,0.0003352304,0.01217043,0.0001472837,0.00001689224,0.00007444689,0.0003981778,0.00006926214,0.0006474059],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00555522,"threshold_uncertainty_score":0.01104575,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03668093912167323,"score_gpt":0.2916716772760672,"score_spread":0.254990738154394,"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."}}