{"id":"W2082463105","doi":"10.1021/jp052734+","title":"Acidity of a Cu-Bound Histidine in the Binuclear Center of Cytochrome <i>c</i> Oxidase","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Photosynthetic Processes and Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"SickKids Foundation; Hospital for Sick Children; University of Toronto","funders":"Coral Reef Conservation Program; Hospital for Sick Children","keywords":"Chemistry; Imidazole; Deprotonation; Solvation; Histidine; Proton; Polarizable continuum model; Stereochemistry; Computational chemistry; Cytochrome; Hydrogen bond; Crystallography; Cytochrome c oxidase; Molecule; Enzyme; Ion; Organic chemistry; Physics","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":[0.000119737,0.0002204545,0.0001834313,0.0001760854,0.0002290134,0.0002273854,0.0004531179,0.0002221959,0.0004784726],"category_scores_gemma":[0.0002829827,0.0001377973,0.0001125671,0.0001759167,0.0003120634,0.0004145139,0.0002940808,0.0002884769,0.00009135956],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003190457,"about_ca_system_score_gemma":0.0001264675,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001345504,"about_ca_topic_score_gemma":0.0009611401,"domain_scores_codex":[0.99993,0.00001288203,0.000002633186,0.00001638945,0.00002239215,0.00001569301],"domain_scores_gemma":[0.9999487,0.0000165213,0.00001497879,0.000002711279,0.000008467087,0.000008503454],"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":[0.001121539,0.0001536057,0.02144738,0.0005099726,0.00009609224,0.0008971487,0.0004513593,0.04360843,0.9124674,0.00348435,0.0003980904,0.01536472],"study_design_scores_gemma":[0.0001018613,0.0005810012,0.03689529,0.00003344056,0.00008586227,0.0006886117,0.0005324419,0.2613711,0.6952902,0.002664642,0.001677397,0.00007826113],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.997754,0.0002289739,0.001625911,0.00001535924,0.000004314839,0.000001745039,0.00001637429,0.00001368221,0.0003396558],"genre_scores_gemma":[0.9994702,0.00009371698,0.0003442023,0.000004737911,9.560184e-7,0.000001098984,0.00002604157,0.000002611074,0.00005658202],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001345504,"threshold_uncertainty_score":0.002675354,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007372773980899976,"score_gpt":0.2401474226341735,"score_spread":0.2327746486532735,"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."}}