{"id":"W2059036552","doi":"10.1007/s00775-005-0038-9","title":"Ab initio model studies of copper binding to peptides containing a His–His sequence: relevance to the β-amyloid peptide of Alzheimer’s disease","year":2005,"lang":"en","type":"article","venue":"JBIC Journal of Biological Inorganic Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":55,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Calgary","funders":"Alzheimer Society; Western Canada Research Grid","keywords":"Chemistry; Amide; Peptide; Deprotonation; Solvation; Amyloid beta; Ab initio; Density functional theory; Implicit solvation; Stereochemistry; Crystallography; Molecule; Computational chemistry; Ion; Organic chemistry; Biochemistry","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":[0.0004522079,0.0007570729,0.001878973,0.0006439259,0.001702146,0.0009381742,0.002386308,0.001890944,0.005128123],"category_scores_gemma":[0.0009405804,0.0007193098,0.0007692999,0.0009885108,0.0009125955,0.000718283,0.0005690085,0.001198584,0.0003082311],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002005193,"about_ca_system_score_gemma":0.001666318,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03063264,"about_ca_topic_score_gemma":0.01976301,"domain_scores_codex":[0.9997957,0.00005211111,0.000005137157,0.00002351483,0.00005480005,0.00006865762],"domain_scores_gemma":[0.9993095,0.0003999767,0.0000485765,0.00004535811,0.0001252397,0.00007134853],"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":[0.0004164353,0.0003296446,0.001268072,0.0003904775,0.00007931512,0.0005423147,0.0002345527,0.9722288,0.005507271,0.01506517,0.001773565,0.002164358],"study_design_scores_gemma":[0.0002558513,0.0001432025,0.0005917788,0.00001636809,0.00002608922,0.00002984331,0.0001409457,0.9932273,0.00140371,0.003682232,0.0004673406,0.00001534509],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9756211,0.0006711707,0.003650129,0.0007609056,0.00005795619,0.00005286653,0.0004149623,0.0001053499,0.01866543],"genre_scores_gemma":[0.9931638,0.0005428203,0.003263244,0.0001260823,0.00003150035,0.00009394846,0.0002901368,0.00004164507,0.002446897],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03063264,"threshold_uncertainty_score":0.06090868,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1176202652093293,"score_gpt":0.3673404340440567,"score_spread":0.2497201688347274,"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."}}